ALBERT

Description: Amorphous/crystalline silicon interfaces feature considerably larger valence than conduction band offsets. In this article, we analyze the impact of such band offset asymmetry on the performance of silicon heterojunction solar cells. To this end, we use silicon suboxides as passivation layers—inserted between substrate and (front or rear) contacts—since such layers enable intentionally exacerbated band-offset asymmetry. Investigating all topologically possible passivation layer permutations and focussing on light and dark current-voltage characteristics, we confirm that to avoid fill factor losses, wider-bandgap silicon oxide films (of at least several nanometer thin) should be avoided in hole-collecting contacts. As a consequence, device implementation of such films as window layers—without degraded carrier collection—demands electron collection at the front and hole collection at the rear. Furthermore, at elevated operating temperatures, once possible carrier transport barriers are overcome by thermionic (field) emission, the device performance is mainly dictated by the passivation of its surfaces. In this context, compared to the standard amorphous silicon layers, the wide-bandgap oxide layers applied here passivate remarkably better at these temperatures, which may represent an additional benefit under practical operation conditions.

Description: The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field and were compared with the properties of other dielectric polymers. It is argued that the energy and spatial distribution of localized electronic states are crucial in determining these properties for polymer dielectrics. Tunneling to localized states likely dominates the charge injection process. A transient transport regime arises due to the relaxation of charge carriers into deep traps at the energy band tails and is successfully verified by a Monte Carlo simulation using the multiple-hopping model. The charge carrier mobility is found to be highly heterogeneous due to the non-uniform trapping. The slow moving electron packet exhibits a negative field dependent drift velocity possibly due to the spatial disorder of traps.

Description: This work presents a comprehensive investigation into the effects of nanoparticles and organic additives on the dielectric properties of insulating polymers using reinforced silicone rubber as a model system. TiO 2 and ZrO 2 nanoparticles (d = 5 nm) were well dispersed into the polymer via a bimodal surface modification approach. Organic molecules with the potential of voltage stabilization were further grafted to the nanoparticle to ensure their dispersion. These extrinsic species were found to provide deep traps for charge carriers and exhibited effective charge trapping properties at a rather small concentration (∼10 17 cm −3 ). The charge trapping is found to have the most significant effect on breakdown strength when the electrical stressing time is long enough that most charges are trapped in the deep states. To establish a quantitative correlation between the trap depth and the molecular properties, the electron affinity and ionization energy of each species were calculated by an ab initio method and were compared with the experimentally measured values. The correlation however remains elusive and is possibly complicated by the field effect and the electronic interactions between different species that are not considered in this computation. At high field, a super-linear increase of current density was observed for TiO 2 filled composites and is likely caused by impact excitation due to the low excitation energy of TiO 2 compared to ZrO 2 . It is reasoned that the hot charge carriers with energies greater than the excitation energy of TiO 2 may excite an electron-hole pair upon collision with the NP, which later will be dissociated and contribute to free charge carriers. This mechanism can enhance the energy dissipation and may account for the retarded electrical degradation and breakdown of TiO 2 composites.

Description: An ultra-high sensitivity graphene optical sensor based on the surface plasmon resonance (SPR) is proposed using the graphene-aluminum (Al)-graphene sandwich-like structure. Here, the graphene sheets are introduced for enhancing the SPR and preventing the oxidation. It is found that our proposed graphene optical sensor is 3.4 times more sensitive than the Al-based sensor without the graphene layers. We demonstrate that a higher sensitivity can be obtained at the short wavelength due to the increases of the sensitivity with the decreases of wavelength. Especially, the sensitivity can be enhanced marked by increasing the number of graphene layers, which is totally different from the previous graphene-based optical sensor where the sensitivity is often decreased with the increases of the number of graphene layers.

Description: Due to their interesting orientation-dependent properties, the ability to grow high-index semiconductor crystals and nanostructures extends the design palette for applications based on these materials. Notably, a source containing a systematic reporting of what the Raman tensors are for an arbitrary high-index zincblende material is yet to appear in the literature. Herein, we present the polarized Raman backscattering selection rules for arbitrary ( hhl )-oriented diamond- and zincblende-type crystal surfaces and verify their correctness through experiment (up to (115)). Considering the many degrees of freedom available to common polarized micro-Raman scattering instruments, and the unique local orientation of the probed material, we further examine a range of consequences imposed by the selection rules for the Raman backscattering method.

Description: We report the demonstration of dilute nitride heterostructure core/shell microwire solar cells utilizing the combination of top-down reactive-ion etching to create the cores (GaP) and molecular beam epitaxy to create the shells (GaNP). Systematic studies of cell performance over a series of microwire lengths, array periods, and microwire sidewall morphologies examined by transmission electron microscopy were conducted to shed light on performance-limiting factors and to optimize the cell efficiency. We show by microscopy and correlated external quantum efficiency characterization that the open circuit voltage is degraded primarily due to the presence of defects at the GaP/GaNP interface and in the GaNP shells, and is not limited by surface recombination. Compared to thin film solar cells in the same growth run, the microwire solar cells exhibit greater short circuit current but poorer open circuit voltage due to greater light absorption and number of defects in the microwire structure, respectively. The comprehensive understanding presented in this work suggests that performance benefits of dilute nitride microwire solar cells can be achieved by further tuning of the epitaxial quality of the underlying materials.

Description: The sputtering of hexagonal boron nitride ( h -BN) by impacts of energetic xenon ions is investigated using a molecular dynamics (MD) model. The model is implemented within an open-source MD framework that utilizes graphics processing units to accelerate its calculations, allowing the sputtering process to be studied in much greater detail than has been feasible in the past. Integrated sputter yields are computed over a range of ion energies from 20 eV to 300 eV, and incidence angles from 0° to 75°. Sputtering of boron is shown to occur at energies as low as 40 eV at normal incidence, and sputtering of nitrogen at as low as 30 eV at normal incidence, suggesting a threshold energy between 20 eV and 40 eV. The sputter yields at 0° incidence are compared to existing experimental data and are shown to agree well over the range of ion energies investigated. The semi-empirical Bohdansky curve and an empirical exponential function are fit to the data at normal incidence, and the threshold energy for sputtering is calculated from the Bohdansky curve fit as 35 ± 2 eV. These results are shown to compare well with experimental observations that the threshold energy lies between 20 eV and 40 eV. It is demonstrated that h -BN sputters predominantly as atomic boron and diatomic nitrogen, and the velocity distribution function (VDF) of sputtered boron atoms is investigated. The calculated VDFs are found to reproduce the Sigmund-Thompson distribution predicted by Sigmund's linear cascade theory of sputtering. The average surface binding energy computed from Sigmund-Thompson curve fits is found to be 4.5 eV for ion energies of 100 eV and greater. This compares well to the value of 4.8 eV determined from independent experiments.

Description: This work examines the growth dynamics of TiO 2 -SiO 2 nanocomposite coatings in plane-to-plane Dielectric Barrier Discharges (DBDs) at atmospheric pressure operated in a Townsend regime using nebulized TiO 2 colloidal suspension in hexamethyldisiloxane as the growth precursors. For low-frequency (LF) sinusoidal voltages applied to the DBD cell, with voltage amplitudes lower than the one required for discharge breakdown, Scanning Electron Microscopy of silicon substrates placed on the bottom DBD electrode reveals significant deposition of TiO 2 nanoparticles (NPs) close to the discharge entrance. On the other hand, at higher frequencies (HF), the number of TiO 2 NPs deposited strongly decreases due to their “trapping” in the oscillating voltage and their transport along the gas flow lines. Based on these findings, a combined LF-HF voltage waveform is proposed and used to achieve significant and spatially uniform deposition of TiO 2 NPs across the whole substrate surface. For higher voltage amplitudes, in the presence of hexamethyldisiloxane and nitrous oxide for plasma-enhanced chemical vapor deposition of inorganic layers, it is found that TiO 2 NPs become fully embedded into a silica-like matrix. Similar Raman spectra are obtained for as-prepared TiO 2 NPs and for nanocomposite TiO 2 -SiO 2 coating, suggesting that plasma exposure does not significantly alter the crystalline structure of the TiO 2 NPs injected into the discharge.

Description: Hydrogen donors in ZnO and rutile TiO 2 are probed by means of photoconductivity and IR absorption. It is shown that the O–H bonds giving rise to the local vibrational modes (LVMs) of interstitial hydrogen at 3611 and 3290 cm −1 in the case of ZnO and TiO 2 , respectively, also occur in the photoconductivity spectra as Fano resonances. The effects of isotope substitution, concentration, sample thickness, influence of other donors present in both oxides are considered. Based on the shape and frequency of these resonances, it is concluded that the apparent ionization energy of interstitial hydrogen in rutile TiO 2 is less than 300 meV. By a direct comparison, we also demonstrate that photoconductive detection of LVMs of defects in thin semiconductor films is superior to the standard IR absorption.

Description: Silver dendrites were obtained on Cu plate by a classic galvanic displacement process. The process of preparing Ag particles was performed at different immersion times in AgNO 3 solution, and the best process parameters were selected according to the enhancement effect of the Raman spectra of Rhodamine 6G. Ag-Cu substrates were chosen for a Surface-enhanced Raman scattering (SERS) study of biocomplexes because their preparation is cost effective and simple, and the relative homogeneous signal enhancement on the prepared silver SERS-active substrate was obtained. The rapid process of surface preparation was applied to identify the mode of coordination. Biocomplexes of Co and Ni ions with adenosine triphosphate form in neutral pH were immersed on the Ag dendrites, and SERS spectra of these compounds were collected. This research work was carried out in order to determine different types of coordination in the same pH conditions and relatively low concentration using SERS which is an emerging and promising technique for the determination of coordination types in biocomplexes.

Description: The effective microwave permittivity of a composite comprising anisotropic particles suspended in a liquid (also known as an artificial Kerr material) is calculated using a numerical scheme. The results are compared to those calculated using analytic effective medium expressions. Several composite materials are predicted to have permittivity that can be tuned over a greater range than liquid crystals, which are currently used in many tunable microwave devices such as phase-shifters and modulators. Estimates for the static electric field required to tune such materials are provided and show that such materials are realistic.

Description: The conduction and valence band offsets between a strained silicon-germanium layer and a silicon-germanium substrate are reported for arbitrary substrate and channel crystal orientations. The offsets are calculated both for the case of biaxial stress, corresponding approximately to the stress state of a thin strained channel in a planar field-effect transistor (FET), and for uniaxial stress, which is the approximate stress state for strained channels in a FinFET configuration. Significant orientation dependence is found for the conduction band offset, overall leading to the strongest electron quantum confinement in biaxial-tensile stressed channels on {100}-oriented substrates, and uniaxial-tensile stressed channels in the ⟨100⟩ and ⟨110⟩ directions. For biaxially stressed layers on {111} substrates, the conduction band offset is significantly smaller than for {100} or {110} directions. For the valence band offset, the dependence on crystal orientation is found to be small.

Description: The magnetic, Raman, ferroelectric, and in-field 57 Fe Mössbauer studies of polycrystalline multiferroic Sr 3 Co 2 Fe 24 O 41 are reported in this paper. From the magnetization studies, it is observed that the sample is soft magnetic in nature with low temperature magnetic spin transitions like longitudinal to transverse conical structure around 130 K and change in magnetic crystalline anisotropy from conical to planar structure at 250 K. Ferroelectric studies of the sample exhibit the spontaneous polarization at low temperature. Strong spin phonon and spin lattice coupling is observed through low temperature Raman spectroscopy. From the in-field 57 Fe Mössbauer spectroscopy, spin up and spin down site occupations of Fe ions are calculated in the unit cell.

Description: Nanowires of semiconducting poly(3-hexylthiophene) (P3HT) were produced by a nanochannel-template technique. Polymer chain alignment in P3HT nanowires was investigated as a function of nanochannel widths (W) and polymer chain lengths (L). We found that the ratio between chain length and channel width (L/W) was a key parameter as regards promoting polymer chain alignment. Clear dichroism was observed in polarized ultraviolet-visible (UV-Vis) absorption spectra only at a ratio of approximately L/W = 2, indicating that the L/W ratio must be optimized to achieve uniaxial chain alignment in the nanochannel direction. We speculate that an appropriate L/W ratio is effective in confining the geometries and conformations of polymer chains. This discussion was supported by theoretical simulations based on molecular dynamics. That is, the geometry of the polymer chains, including the distance and tilting angles of the chains in relation to the nanochannel surface, was dominant in determining the longitudinal alignment along the nanochannels. Thus prepared highly aligned polymer nanowire is advantageous for electrical carrier transport and has great potential for improving the device performance of field-effect transistors. In fact, a one-order improvement in carrier mobility was observed in a P3HT nanowire transistor.

Description: The electronic band structures of unstrained and biaxially strained MoO 3 were determined by first-principles density functional theory calculations. From the band structures, the effects of strain on the charge carrier mobilities were investigated. These mobilities were calculated based on deformation potential theory. First, we found that the electron effective masses of unstrained bulk pristine MoO 3 are about three times smaller than the corresponding hole effective masses, and, second, the electron mobility is about ten times the hole mobility, making the compound an electron transport material. Our results also show that, when compressed biaxially, as the strain increases from 0% to 1.5%, the electron (hole) mobility increases by 0% to 53% (0% to 17%). On the other hand, the application of a biaxial tensile strain decreases the electron (hole) mobility by 65% to 0% (90% to 0%), as the tensile strain increases from 0% to 1.5   % . These changes are caused mainly by the fact that the carrier effective masses reduce (increase) upon application of compressive (tensile) strain. Only the acoustic-phonon limited carrier mobilities were computed; hence, the actual mobilities cannot be less than the values obtained in this work.

Description: The exciton localization in semipolar ( 11 2 ¯ 2 ) In x Ga 1− x N (0.13 ≤ x ≤ 0.35) multiple-quantum-well (MQW) structures has been studied by excitation power density and temperature dependent photoluminescence. A strong exciton localization was found in the samples with a linear dependence with In-content and emission energy, consistent with the Stokes-shift values. This strong localization was found to cause a blue-shift of the MQW exciton emission energy at temperature above 100 K, which was found to linearly increase with increasing In-content.

Description: In a high-current interruption, the contact surface in a vacuum interrupter might be severely damaged by constricted vacuum arcs causing a molten area on it. As a result, a protrusion will be initiated by a transient recovery voltage after current zero, enhancing the local electric field and making breakdowns occur easier. The objective of this paper is to simulate the deformation process on the molten area under a high electric field by adopting the finite element method. A time-dependent Electrohydrodynamic model was established, and the liquid-gas interface was tracked by the level-set method. From the results, the liquid metal can be deformed to a Taylor cone if the applied electric field is above a critical value. This value is correlated to the initial geometry of the liquid metal, which increases as the size of the liquid metal decreases. Moreover, the buildup time of a Taylor cone obeys the power law t = k × E −3 , where E is the initial electric field and k is a coefficient related to the material property, indicating a temporal self-similar characteristic. In addition, the influence of temperature has little impact on the deformation but has great impact on electron emission. Finally, the possible reason to initiate a delayed breakdown is associated with the deformation. The breakdown does not occur immediately when the voltage is just applied upon the gap but is postponed to several milliseconds later when the tip is formed on the liquid metal.

Description: In situ investigations of rapid solidification in polycrystalline Al thin films were conducted using nano-scale spatio-temporal resolution dynamic transmission electron microscopy. Differences in crystal growth rates and asymmetries in melt pool development were observed as the heat extraction geometry was varied by controlling the proximity of the laser-pulse irradiation and the associated induced melt pools to the edge of the transmission electron microscopy support grid, which acts as a large heat sink. Experimental parameters have been established to maximize the reproducibility of the material response to the laser-pulse-related heating and to ensure that observations of the dynamical behavior of the metal are free from artifacts, leading to accurate interpretations and quantifiable measurements with improved precision. Interface migration rate measurements revealed solidification velocities that increased consistently from ∼1.3 m s −1 to ∼2.5 m s −1 during the rapid solidification process of the Al thin films. Under the influence of an additional large heat sink, increased crystal growth rates as high as 3.3 m s −1 have been measured. The in situ experiments also provided evidence for development of a partially melted, two-phase region prior to the onset of rapid solidification facilitated crystal growth. Using the experimental observations and associated measurements as benchmarks, finite-element modeling based calculations of the melt pool evolution after pulsed laser irradiation have been performed to obtain estimates of the temperature evolution in the thin films.

Description: This paper aims to improve qualitative understanding of electrostatic influences on apex field enhancement factors (AFEFs) for small field emitter arrays/clusters. Using the “floating sphere at emitter-plate potential” (FSEPP) model, it re-examines the electrostatics and mathematics of three simple systems of identical post-like emitters. For the isolated emitter, various approaches are noted. An adequate approximation is to consider only the effects of sphere charges and (for significantly separated emitters) image charges. For the 2-emitter system, formulas are found for charge-transfer (“charge-blunting”) effects and neighbor-field effects, for widely spaced and for “sufficiently closely spaced” emitters. Mutual charge-blunting is always the dominant effect, with a related (negative) fractional AFEF-change δ two . For sufficiently small emitter spacing c , | δ two | varies approximately as 1/ c ; for large spacing, | δ two | decreases as 1/ c 3 . In a 3-emitter equispaced linear array, differential charge-blunting and differential neighbor-field effects occur, but differential charge-blunting effects are dominant, and cause the “exposed” outer emitters to have higher AFEF ( γ 0 ) than the central emitter ( γ 1 ). Formulas are found for the exposure ratio Ξ  =  γ 0 / γ 1 , for large and for sufficiently small separations. The FSEPP model for an isolated emitter has accuracy around 30%. Line-charge models (LCMs) are an alternative, but an apparent difficulty with recent LCM implementations is identified. Better descriptions of array electrostatics may involve developing good fitting equations for AFEFs derived from accurate numerical solution of Laplace's equation, perhaps with equation form(s) guided qualitatively by FSEPP-model results. In existing fitting formulas, the AFEF-reduction decreases exponentially as c increases, which is different from the FSEPP-model formulas. This discrepancy needs to be investigated, using systematic Laplace-based simulations and appropriate results analysis. FSEPP models might provide a useful provisional guide to the qualitative behaviour of small field emitter clusters larger than those investigated here.

Description: The structural, electronic, and magnetic properties of CoFeCrX (X = Si, Ge) Heusler alloys have been investigated. Experimentally, the alloys were synthesized in the cubic L2 1 structure with small disorder. The cubic phase of CoFeCrSi was found to be highly stable against heat treatment, but CoFeCrGe disintegrated into other new compounds when the temperature reached 402 °C (675 K). Although the first-principle calculation predicted the possibility of tetragonal phase in CoFeCrGe, the tetragonal phase could not be stabilized experimentally. Both CoFeCrSi and CoFeCrGe compounds showed ferrimagnetic spin order at room temperature and have Curie temperatures ( T C ) significantly above room temperature. The measured T C for CoFeCrSi is 790 K but that of CoFeCrGe could not be measured due to its dissociation into new compounds at 675 K. The saturation magnetizations of CoFeCrSi and CoFeCrGe are 2.82 μ B /f.u. and 2.78 μ B /f.u., respectively, which are close to the theoretically predicted value of 3 μ B /f.u. for their half-metallic phases. The calculated band gaps for CoFeCrSi and CoFeCrGe are, respectively, 1 eV and 0.5 eV. These materials have potential for spintronic device applications, as they exhibit half-metallic electronic structures with large band gaps, and Curie temperatures significantly above room temperature.

Description: The nanoscale patterns created on the ZnO(0001) surfaces during atom beam irradiation have been investigated here for their photo absorption response. Preferential sputtering, during irradiation, promotes Zn-rich zones that serve as the nucleation centers for the spontaneous creation of nanostructures. Nanostructured surfaces with bigger (78 nm) nanodots, displaying hexagonal ordering and long ranged periodic behavior, show higher photo absorption and a ∼0.09 eV reduced bandgap. These nanostructures also demonstrate higher concentration of oxygen vacancies which are crucial for these results. The enhanced photo-response, as observed here, has been achieved in the absence of any dopant elements.

Description: Omnidirectional photoluminescence (ODPL) measurement using an integrating sphere was carried out to absolutely quantify the quantum efficiency of radiation ( η ) in high quality GaN single crystals. The total numbers of photons belonging to photoluminescence (PL photons) and photons belonging to an excitation source (excitation photons) were simultaneously counted in the measurement, and η was defined as a ratio of the number of PL photons to the number of absorbed excitation photons. The ODPL spectra near the band edge commonly showed a two-peak structure, which originates from the sharp absorption edge of GaN. A methodology for quantifying internal quantum efficiency ( η int ) from such experimentally obtained η is derived. A record high η int of typically 15% is obtained for a freestanding GaN crystal grown by hydride vapor phase epitaxy on a GaN seed crystal synthesized by the ammonothermal method using an acidic mineralizer, when the excitation photon energy and power density were 3.81 eV and 60 W/cm 2 , respectively.

Description: In this work, we investigate the temperature-dependent thermal conductivities of few nanometer thick alternating stacks of amorphous dielectrics, specifically SiO 2 /Al 2 O 3 and SiO 2 /Si 3 N 4 . Experiments using steady-state Joule-heating and electrical thermometry, while using a micro-miniature refrigerator over a wide temperature range (100–500 K), show that amorphous thin-film multilayer SiO 2 /Si 3 N 4 and SiO 2 /Al 2 O 3 exhibit through-plane room temperature effective thermal conductivities of about 1.14 and 0.48 W/(m × K), respectively. In the case of SiO 2 /Al 2 O 3 , the reduced conductivity is attributed to lowered film density (7.03 → 5.44 × 10 28  m –3 for SiO 2 and 10.2 → 8.27 × 10 28  m –3 for Al 2 O 3 ) caused by atomic layer deposition of thin-films as well as a small, finite, and repeating thermal boundary resistance (TBR) of 1.5 m 2 K/GW between dielectric layers. Molecular dynamics simulations reveal that vibrational mismatch between amorphous oxide layers is small, and that the TBR between layers is largely due to imperfect interfaces. Finally, the impact of using this multilayer dielectric in a dash-type phase-change memory device is studied using finite-element simulations.

Description: A new contactless technique is presented for the detection of micron-sized insulating particles in the flow of an electrically conducting fluid. A transverse magnetic field brakes this flow and tends to become entrained in the flow direction by a Lorentz force, whose reaction force on the magnetic-field-generating system can be measured. The presence of insulating particles suspended in the fluid produce changes in this Lorentz force, generating pulses in it; these pulses enable the particles to be counted and sized. A two-dimensional numerical model that employs a moving mesh method demonstrates the measurement principle when such a particle is present. Two prototypes and a three-dimensional numerical model are used to demonstrate the feasibility of a Lorentz force particle analyzer (LFPA). The findings of this study conclude that such an LFPA, which offers contactless and on-line quantitative measurements, can be applied to an extensive range of applications. These applications include measurements of the cleanliness of high-temperature and aggressive molten metal, such as aluminum and steel alloys, and the clean manufacturing of semiconductors.

Description: The electrical characteristics of SrTiO 3 /Al 2 O 3 (160 nm up/90 nm down) laminated film capacitors using the sol-gel process have been investigated. SrTiO 3 is a promising and extensively studied high-K dielectric material, but its leakage current property is poor. SrTiO 3 /Al 2 O 3 laminated films can effectively suppress the demerits of pure SrTiO 3 films under low electric field, but the leakage current value reaches to 0.1 A/cm 2 at higher electric field (〉160 MV/m). In this study, a new approach was applied to reduce the leakage current and improve the dielectric strength of SrTiO 3 /Al 2 O 3 laminated films. Compared to laminated films with Au top electrodes, dielectric strength of laminated films with Al top electrodes improves from 205 MV/m to 322 MV/m, simultaneously the leakage current maintains the same order of magnitude (10 −4 A/cm 2 ) until the breakdown occurs. The above electrical characteristics are attributed to the anodic oxidation reaction in origin, which can repair the defects of laminated films at higher electric field. The anodic oxidation reactions have been confirmed by the corresponding XPS measurement and the cross sectional HRTEM analysis. This work provides a new approach to fabricate dielectrics with high dielectric strength and low leakage current.

Description: In cobaltite, the spin states transitions of Co 3+/4+ ions govern the magnetic and electronic conduction properties. These transitions are strain-sensitive and can be varied using external parameters, including temperature, hydrostatic pressure, or chemical stresses through ionic substitutions. In this work, using temperature dependent Raman spectroscopy and X-ray diffraction, the epitaxial strain effects on both structural and vibrational properties of La 0.7 Ba 0.3 CoO 3 (LBCO) cobaltite thin films are investigated. All Raman active phonon modes as well as the structure are found to be strongly affected. Both Raman modes and lattice parameter evolutions show temperature changes correlated with magnetic and electronic transitions properties. Combining Raman spectroscopy and X-ray diffraction appears as a powerful approach to probe the spin transition in thin film cobaltite. Our results provide insight into strong spin-charge-phonon coupling in LBCO thin film. This coupling manifests as vibrational transition with temperature in the Raman spectra near the ferromagnetic spin ordered transition at 220 K.

Description: We report perpendicular magnetic anisotropy (PMA) in the half-metallic ferromagnetic Heusler alloy Co 2 Fe 0.4 Mn 0.6 Si (CFMS) in a MgO/CFMS/Pd trilayer stack. PMA is found for CFMS thicknesses between 1 and 2 nm, with a magnetic anisotropy energy density of K U = 1.5 × 10 6  erg/cm 3 for t CFMS = 1.5  nm. Both the MgO and Pd layer are necessary to induce the PMA. We measure a tunable anomalous Hall effect, where its sign and magnitude vary with both the CFMS and Pd thickness.

Description: In this paper, we have simulated the structure of n-type MoS 2 /silicon heterojunction solar cell and studied its function under different conditions. The optimization of parameters of the cell's layer has been carried out by using AFORS-HET software. In the present study, MoS 2 has been considered as 3-D in nature instead of the reported 2-D nature. In order to ensure the formation of Schottky junction, electric contact has been made along the c-axis to collect the minority charge carriers. After optimizing the various parameters of n-type single layer MoS 2 , power efficiency of 12.44% has been achieved at the room temperature, which has further decreased to 9.042% as the layer number has increased up to 40. Furthermore, after optimizing the parameters of silicon wafer maximum efficiency of 16.4% has been achieved. Temperature dependence of the cell performance has also been studied and the maximum efficiency has been achieved at 300 K. In the present study, we have demonstrated that n-type ultrathin layer of MoS 2 can be used as an excellent transparent conducting electrode.

Description: The electronic and magnetic properties of the newly synthesized single-layer (1 L) transition-metal dichalcogenide (TMD) PtSe 2 are studied by first-principles calculations. We find the strain or selenium vacancy (V Se ) alone cannot induce the magnetism. However, an interplay between strain and V Se leads to the magnetism due to the breaking of Pt-Pt metallic bonds. Different from the case of 1 L-MoS 2 with V S , the defective 1 L-PtSe 2 has the spatially extended spin density, which is responsible for the obtained long range ferromagnetic coupling. Moreover, the 1 L-PtSe 2 with V Se undergoes a spin reorientation transition from out-of-plane to in-plane magnetization, accompanying a maximum magnetocrystalline anisotropy energy of ∼9–10.6 meV/V Se . These results indicate the strain not only can effectively tune the magnetism but also can manipulate the magnetization direction of 1 L-TMDs.

Description: In x Ga 1– x N/GaN single and multi quantum well (MQW) structures with x ≈ 0.13 were investigated optically by photoreflectance, photoluminescence excitation spectroscopy, and luminescence. Clear evidence of unintentional indium incorporation into the nominal GaN barrier layers is found. The unintentional In content is found to be around 3%. Inhomogeneous distribution of In atoms occurs within the distinct quantum well (QW) layers, which is commonly described as statistical alloy fluctuation and leads to the characteristic S-shape temperature shift of emission energy. Furthermore, differences in emission energy between the first and the other QWs of a MQW stack are found experimentally. This effect is discussed with the help of model calculations and is assigned to differences in the confining potential due to unwanted indium incorporation for the upper QWs.

Description: The prediction of the thermomechanical behavior of graphene using a new coupled thermomechanical spring-based finite element approach is the aim of this work. Graphene sheets are modeled in nanoscale according to their atomistic structure. Based on molecular theory, the potential energy is defined as a function of temperature, describing the interatomic interactions in different temperature environments. The force field is approached by suitable straight spring finite elements. Springs simulate the interatomic interactions and interconnect nodes located at the atomic positions. Their stiffness matrix is expressed as a function of temperature. By using appropriate boundary conditions, various different graphene configurations are analyzed and their thermo-mechanical response is approached using conventional finite element procedures. A complete parametric study with respect to the geometric characteristics of graphene is performed, and the temperature dependency of the elastic material properties is finally predicted. Comparisons with available published works found in the literature demonstrate the accuracy of the proposed method.

Description: The atomic structure of Al 90 Sm 10 metallic glass is studied using molecular dynamics simulations. By performing a long sub- T g annealing, we developed a glass model closer to the experiments than the models prepared by continuous cooling. Using the cluster alignment method, we found that “3661” cluster is the dominating short-range order in the glass samples. The connection and arrangement of “3661” clusters, which define the medium-range order in the system, are enhanced significantly in the sub- T g annealed sample as compared with the fast cooled glass samples. Unlike some strong binary glass formers such as Cu 64.5 Zr 35.5 , the clusters representing the short-range order do not form an interconnected interpenetrating network in Al 90 Sm 10, which has only marginal glass formability.

Description: The field-induced magnetic configurations in a [Co/Pd] 15 /TbFeCo exchange-spring system with perpendicular magnetic anisotropy are studied using torque magnetometry. The experimental results are compared to a 1D micromagnetic simulation. The good agreement between experiments and simulations allows us to deduce the evolution of the in-depth magnetic configuration as a function of the applied field orientation and amplitude. The chirality transition of the interfacial domain wall developing in the structure can also be determined with this technique.

Description: One of the approaches for realizing advanced high k insulators for metal oxide semiconductor field effect transistors based devices is the use of rare earth oxides. When these oxides are deposited as epitaxial thin films, they demonstrate dielectric properties that differ greatly from those that are known for bulk oxides. Using structural and spectroscopic techniques, as well as first-principles calculations, Gd 2 O 3 films deposited on Si (111) and Ge (111) were characterized. It was seen that the same 4 nm thick film, grown simultaneously on Ge and Si, presents an unstrained lattice on Ge while showing a metastable phase on Si. This change from the cubic lattice to the distorted metastable phase is characterized by an increase in the dielectric constant of more than 30% and a change in band gap. The case in study shows that extreme structural changes can occur in ultra-thin epitaxial rare earth oxide films and modify their dielectric properties when the underlying substrate is altered.

Description: The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO 3 (STO), and the polar LaAlO 3 (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (E F ), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces with density of states at E F , N(E F ) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K 2 ). The electronic band stature and the partial density of states in the vicinity of E F are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.

Description: Hematite (α-Fe 2 O 3 ) thin films were prepared by sol-gel route and investigated for application in H 2 generation by photo-assisted water splitting. The photoelectrochemical (PEC) performance was shown to increase significantly for films deposited on SnO 2 :F/glass subjected to high temperature (T) annealing (〉750 °C). Strong correlation was found between photogenerated current, donor concentration, and Sn concentration as determined by Mott-Schottky analysis and X-ray photoelectron spectroscopy. The effects of thermal annealing and Sn addition in the resulting microstructure and optical properties of hematite films deposited on fused silica substrates were determined by a combination of structural characterization techniques and spectroscopic ellipsometry. Thermal annealing (〉600 °C) induces a higher optical absorption that is associated directly to film densification and grain growth; however, it promotes no changes in the energy positions of the main Fe 2 O 3 electronic transitions. The band gap energy was found to be 2.21 eV and independent of microstructure and of Sn concentration for all studied films. On the other hand, Sn can be incorporated in the Fe 2 O 3 lattice for concentration up to Sn/Fe ∼2%, leading to an increase in energy split of the main absorption peak, attributed to a distortion of the Fe 2 O 3 lattice. For higher concentrations, Sn incorporation leads to a reduction in absorption, associated with higher porosity and the formation of a secondary Sn-rich phase. In summary, the variation in the optical properties induced by thermal annealing and Sn addition cannot account for the order of magnitude increase of the current density generated by photoanodes annealed at high T (〉750 °C); thus, it is concluded that the major contribution for the enhanced PEC performance comes from improved electronic properties induced by the n-type doping caused by Sn diffusion from the SnO 2 :F substrate.

Description: We report unidirectional scattering by tri-axial single ellipsoidal dielectric nanoparticle, which is applicable in the design and development of tunable, low-loss and ultra-compact nanoantennas. Based on the orientation and rotation of the ellipsoidal nanoparticle, three types of modes, one longitudinal mode and two transverse modes, have been excited. Electric and magnetic dipoles have been optically induced in the nanoparticle. Generalized Kerker's conditions have been applied at the interference of optically induced electric and magnetic dipoles. Azimuthally symmetric forward scattering with complete suppression of backward scattering using first Generalized Kerker's condition has been achieved at three different wavelengths for the allowed longitudinal mode and transverse modes in the optical region using single ellipsoidal nanoparticle. Due to 3-fold symmetry, forward scattering can be tuned at different wavelengths, using single ellipsoidal nanoparticle just by changing the direction of the incident electric field.

Description: Microstructure and composition analysis of periodic multilayer structure consisting of a low electron density contrast (EDC) material combination by grazing incidence hard X-ray reflectivity (GIXR), resonant soft X-ray reflectivity (RSXR), and transmission electron microscopy (TEM) are presented. Measurements of reflectivity at different energies allow combining the sensitivity of GIXR data to microstructural parameters like layer thicknesses and interfacing roughness, with the layer composition sensitivity of RSXR. These aspects are shown with an example of 10-period C/B 4 C multilayer. TEM observation reveals that interfaces C on B 4 C and B 4 C on C are symmetric. Although GIXR provides limited structural information when EDC between layers is low, measurements using a scattering technique like GIXR with a microscopic technique like TEM improve the microstructural information of low EDC combination. The optical constants of buried layers have been derived by RSXR. The derived optical constants from the measured RSXR data suggested the presence of excess carbon into the boron carbide layer.

Description: The production of H 2 through water splitting to make the reaction process economical and friendly has attracted a lot attention. In this work, we synthesized the novel well-defined nanostructured WS 2 /MoS 2 composite for using as the electrocatalyst of hydrogen evolution. The final obtained nanoslice/nanopetal nanostructured WS 2 /MoS 2 composite possessed massive active sites that originated from its well-defined hierarchical structure with densely stacked MoS 2 nanopetals. The synthesized composite exhibited significantly enhanced hydrogen evolution reaction (HER) activity and clearly superior to the pristine MoS 2 /WS 2 . With the purpose to give a theoretical explanation of the corresponding enhancement mechanism, the first-principles investigation based on the density functional theory was further employed to survey the electronic properties of different structures. Charge density difference and Bader charge analyses revealed that electrons could directional transfer from WS 2 to MoS 2 and provided an “electron-rich” environment, which was beneficial to the improvement of HER efficiency. These analytical methods will necessarily offer new angles to explain the enhancement mechanism of HER processes regarding the interaction between WS 2 and MoS 2 , which can accurately elucidate the reason why composite structure exhibits a better HER performance based on the experimental results.

Description: Carbon nano-onions (CNOs) with an average diameter of 43 nm have been studied under pressure. The interlayer d-spacings of the CNOs are expanded by about 3% compared to those of the larger CNOs with average diameter of 150 nm studied earlier. High pressure study on the G-band of the small CNOs indicates that a bonding change was initiated at 23.4 GPa, which is higher than that of the larger CNOs. The small CNOs were destroyed into amorphous fragments at above 48 GPa with a large applied deviatoric stress, showing a lower high pressure stability compared with the larger CNOs. These features are qualitatively similar to the size effects observed in the compression behavior of some nanocrystalline materials, showing that a reduced cluster size gives similar physical effects in the two classes of materials. The present results for CNOs can be rationalized by the interlayer expansion and the highly turbostratic layer structure of the studied material. The fact that CNOs with different diameters behave differently upon compression is important when selecting materials for applications.

Description: Microwave resonator-driven microplasmas are a promising technology for generating the high density of rare-gas metastable states required for optically pumped rare gas laser systems. We measure the density of argon 1s 5 states (Paschen notation) in argon-helium plasmas between 100 Torr and atmospheric pressure using diode laser absorption. The metastable state density is observed to rise with helium mole fraction at lower pressures but to instead fall slightly when tested near atmospheric pressure. A 0-D model of the discharge suggests that these distinct behaviors result from the discharge being diffusion-controlled at lower pressures, but with losses occurring primarily through dissociative recombination at high pressures. In all cases, the argon metastable density falls sharply when the neutral argon gas fraction is reduced below approximately 2%.

Description: The kinetic processes of InN growth using alternating source fluxes with sub-monolayer In pulses in plasma-assisted molecular beam epitaxy have been investigated. Growth at various temperatures reveals the existence of two growth regimes. While growth at low temperatures is solely governed by surface diffusion, a combination of decomposition, desorption, and diffusion becomes decisive at growth temperatures of 470 °C and above. At this critical temperature, the surface morphology changes from a grainy structure to a structure made of huge islands. The formation of those islands is attributed to the development of an indium adlayer, which can be observed via reflection high energy electron diffraction monitoring. Based on the growth experiments conducted at temperatures below T Growth  = 470 °C, an activation energy for diffusion of 0.54 ± 0.02 eV has been determined from the decreasing InN island density. A comparison between growth on metalorganic vapor phase epitaxy GaN templates and pseudo bulk GaN indicates that step edges and dislocations are favorable nucleation sites. Based on the results, we developed a growth model, which describes the main mechanisms of the growth.

Description: Radio Frequency (RF) Inductively Coupled Plasmas (ICPs) are widely known for their two discharge modes, i.e., H-mode and E-mode, where the dynamics of the plasmas are completely different from each other. We have performed a kinetic simulation of a hydrogen plasma discharge in order to clarify the discharge mechanism and the E-to-H transition of the RF ICPs. The numerical simulation results, such as the time variations of spatial distribution of electron density and the power dissipated in the plasma, show the characteristic changes of the plasma dynamics due to E-to-H mode transition. Especially, the drastic change during the mode transition has been observed in the time evolution of the electron energy distribution function (EEDF). The EEDF deviates from a Maxwellian distribution before/after the transition and the deviation is more significant in the E-mode phase. These results indicate the importance of kinetic modeling for the physical understanding of E-to-H transition.

Description: Fe-Si binary compounds have been fabricated by focused electron beam induced deposition by the alternating use of iron pentacarbonyl, Fe ( CO ) 5 , and neopentasilane, Si 5 H 12 as precursor gases. The fabrication procedure consisted in preparing multilayer structures which were treated by low-energy electron irradiation and annealing to induce atomic species intermixing. In this way, we are able to fabricate FeSi and Fe 3 Si binary compounds from [ Fe / Si ] 2 and [ Fe 3 / Si ] 2 multilayers, as shown by transmission electron microscopy investigations. This fabrication procedure is useful to obtain nanostructured binary alloys from precursors which compete for adsorption sites during growth and, therefore, cannot be used simultaneously.

Description: Shape and dimension variation effects on the configurational anisotropy and magnetization ground states of single domain triangular nano-magnets are investigated using micromagnetic simulations and magnetic force microscopy. We show that introducing concavity or elongating vertexes stabilize the Y magnetization ground states of triangular nanomagnets. A phenomenological model relating the magnetization anisotropy and triangle geometry parameters is developed. MFM imaging reveals shape defined buckle and Y ground states that are in good agreement with numeric simulations. Concavity and vertex extrusion allow for the form-ruled magnetization ground state engineering in the shapes with higher orders of symmetry.

Description: Vacancy-type defects in Mg-doped GaN were probed using a monoenergetic positron beam. GaN films with a thickness of 0.5–0.7  μ m were grown on GaN/sapphire templates using ammonia-based molecular beam epitaxy and characterized by measuring Doppler broadening spectra. Although no vacancies were detected in samples with a Mg concentration [Mg] below 7 × 10 19  cm −3 , vacancy-type defects were introduced starting at above [Mg] = 1 × 10 20  cm −3 . The major defect species was identified as a complex between Ga vacancy ( V Ga ) and multiple nitrogen vacancies ( V N s). The introduction of vacancy complexes was found to correlate with a decrease in the net acceptor concentration, suggesting that the defect introduction is closely related to the carrier compensation. We also investigated Mg-doped GaN layers grown using In as the surfactant. The formation of vacancy complexes was suppressed in the subsurface region (≤80 nm). The observed depth distribution of defects was attributed to the thermal instability of the defects, which resulted in the introduction of vacancy complexes during the deposition process.

Description: Micron-sized polymer particles with nanoscale metal coatings are essential in conductive adhesives for electronics assembly. The particles function in a compressed state in the adhesives. The link between mechanical properties and electrical conductivity is thus of the utmost importance in the formation of good electrical contact. A custom flat punch set-up based on nanoindentation has been developed to simultaneously deform and electrically probe individual particles. The set-up has a sufficiently low internal resistance to allow the measurement of sub-Ohm contact resistances. Additionally, the set-up can capture mechanical failure of the particles. Combining this data yields a fundamental understanding of contact behavior. We demonstrate that this method can clearly distinguish between particles of different sizes, with different thicknesses of metal coating, and different metallization schemes. The technique provides good repeatability and physical insight into the behavior of these particles that can guide adhesive design and the optimization of bonding processes.

Description: Dielectric spectroscopy is carried out for intrinsic and aluminum-doped TiO 2 rutile films which are deposited on RuO 2 by the atomic layer deposition technique. Capacitance and conductance are measured in the 0.1 Hz–100 kHz range, for ac electric fields up to 1 MV rms /cm. Intrinsic films have a much lower dielectric constant than rutile crystals. This is ascribed to the presence of oxygen vacancies which depress polarizability. When Al is substituted for Ti, the dielectric constant further decreases. By considering Al-induced modification of polarizability, a theoretical relationship between the dielectric constant and the Al concentration is proposed. Al doping drastically decreases the loss in the very low frequency part of the spectrum. However, Al doping has almost no effect on the loss at high frequencies. The effect of Al doping on loss is discussed through models of hopping transport implying intrinsic oxygen vacancies and Al related centers. When increasing the ac electric field in the MV rms /cm range, strong voltage non-linearities are evidenced in undoped films. The conductance increases exponentially with the ac field and the capacitance displays negative values (inductive behavior). Hopping barrier lowering is proposed to explain high-field effects. Finally, it is shown that Al doping strongly improves the high-field dielectric behavior.

Description: The original Fano response induced by the interference between the localized plasmons and interface-reflected surface plasmon polaritons in a single metal-insulator-metal waveguide with two parallel separated metal strips is predicted theoretically through the coupled mode theory combined with the Fano function. The prominent asymmetric line shape resulting from the coupling between the discrete dipole resonance formed between metal strips and an interface-reflected-induced continuum is confirmed by the performed numerical simulations. The novel Fano spectrum is tuned easily by varying the length and coupling distance of metal strips. By introducing another separated metal strip, the outstanding double Fano behavior is obtained, and the corresponding underlying physics is illustrated. In particular, based on the performed refractive index sensing spectra, the high sensitivity of 855 nm/RIU and figure of merit up to 30 are achieved via the double Fano resonance. Undoubtedly, such ingenious structure may benefit the fabrications of nano-integrated plasmonic devices for optical switching and sensing.

Description: We investigate the thermal conductance of one-dimensional periodic width-modulated graphene nanoribbons using lattice dynamics for the phonon spectrum and the Landauer formalism for phonon transport. We conduct a full investigation considering all relevant geometrical features, i.e., the various lengths and widths of the narrow and wide regions that form the channel. In all cases that we examine, we find that width-modulation suppresses the thermal conductance at values even up to ∼70% below those of the corresponding uniform narrow nanoribbon. We show that this can be explained by the fact that the phonon spectrum of the width-modulated channels acquires less dispersive bands with lower group velocities and several narrow bandgaps, which reduce the phonon transmission function significantly. The largest degradation in thermal conductance is determined by the geometry of the narrow regions. The geometry of the wider regions also influences thermal conductance, although modestly. Our results add to the ongoing efforts in understanding the details of phonon transport at the nanoscale, and our conclusions are generic and could also apply to other one-dimensional channel materials.

Description: A quasi-classical model of ionization equilibrium in the p -type diamond between hydrogen-like acceptors (boron atoms which substitute carbon atoms in the crystal lattice) and holes in the valence band ( v -band) is proposed. The model is applicable on the insulator side of the insulator–metal concentration phase transition (Mott transition) in p -Dia:B crystals. The densities of the spatial distributions of impurity atoms (acceptors and donors) and of holes in the crystal are considered to be Poissonian, and the fluctuations of their electrostatic potential energy are considered to be Gaussian. The model accounts for the decrease in thermal ionization energy of boron atoms with increasing concentration, as well as for electrostatic fluctuations due to the Coulomb interaction limited to two nearest point charges (impurity ions and holes). The mobility edge of holes in the v -band is assumed to be equal to the sum of the threshold energy for diffusion percolation and the exchange energy of the holes. On the basis of the virial theorem, the temperature T j is determined, in the vicinity of which the dc band-like conductivity of holes in the v -band is approximately equal to the hopping conductivity of holes via the boron atoms. For compensation ratio (hydrogen-like donor to acceptor concentration ratio) K  ≈ 0.15 and temperature T j , the concentration of “free” holes in the v -band and their jumping (turbulent) drift mobility are calculated. Dependence of the differential energy of thermal ionization of boron atoms (at the temperature 3 T j /2) as a function of their concentration N is calculated. The estimates of the extrapolated into the temperature region close to T j hopping drift mobility of holes hopping from the boron atoms in the charge states (0) to the boron atoms in the charge states (−1) are given. Calculations based on the model show good agreement with electrical conductivity and Hall effect measurements for p -type diamond with boron atom concentrations in the range from 3 × 10 17 to 3 × 10 20  cm −3 , i.e., up to the Mott transition. The model uses no fitting parameters.

Description: We investigate the resonant tunneling in a single layer graphene superlattice with modulated energy gap and Fermi velocity via an effective Dirac-like Hamiltonian. We calculate the transmission coefficient with the transfer matrix method and analyze the effect of a Fermi velocity modulation on the electronic transmission, in the case of normal and oblique incidence. We find it is possible to manipulate the electronic transmission in graphene by Fermi velocity engineering, and show that it is possible to tune the transmitivity from 0 to 1. We also analyze how a Fermi velocity modulation influences the total conductance and the Fano factor. Our results are relevant for the development of novel graphene-based electronic devices.

Description: Longitudinal elastic wave propagation characteristics of acoustic metamaterials with various inerter configurations are investigated using their representative one-dimensional discrete element lattice models. Inerters are dynamic mass-amplifying mechanical elements that are activated by a difference in acceleration across them. They have a small device mass but can provide a relatively large dynamic mass presence depending on accelerations in systems that employ them. The effect of introducing inerters both in local attachments and in the lattice was examined vis-à-vis the propagation characteristics of locally resonant acoustic metamaterials. A simple effective model based on mass, stiffness, or their combined equivalent was used to establish dispersion behavior and quantify attenuation within bandgaps. Depending on inerter configurations in local attachments or in the lattice, both up-shift and down-shift in the bandgap frequency range and their extent are shown to be possible while retaining static mass addition to the host structure to a minimum. Further, frequency-dependent negative and even extreme effective-stiffness regimes are encountered. The feasibility of employing tuned combinations of such mass-delimited inertant configurations to engineer acoustic metamaterials that act as high-pass filters without the use of grounded elements or even as complete longitudinal wave inhibitors is shown. Potential device implications and strategies for practical applications are also discussed.

Description: The DC and RF electronic behaviors of GeTe-based phase change material switches as a function of temperature, from 25 K to 375 K, have been examined. In its polycrystalline (ON) state, GeTe behaved as a degenerate p -type semiconductor, exhibiting metal-like temperature dependence in the DC regime. This was consistent with the polycrystalline (ON) state RF performance of the switch, which exhibited low resistance S -parameter characteristics. In its amorphous (OFF) state, the GeTe presented significantly greater DC resistance that varied considerably with bias and temperature. At low biases (

Description: From initial calcium aluminosilicate glass, transparent glass-ceramics have been successfully synthesized under simultaneous high pressure and temperature (SHPT). Possible homogeneous volumetric crystallization of this glassy system, which was not achieved previously by means of conventional heat treatment, has been put in evidence with a SHPT procedure. Structural, mechanical, and optical properties of glass and glass-ceramic obtained were investigated. Raman spectroscopy and X-ray diffraction allowed to identify two main crystalline phases: merwinite [Ca 3 Mg(SiO 4 ) 2 ] and diopside [CaMgSi 2 O 6 ]. A Raman scanning profile showed that the formation of merwinite is quite homogeneous over the bulk sample. However, the sample surface also contains significant diopside crystals. Instrumented Berkovich nanoindentation was applied to determine the effect of SHPT on hardness from glass to glass-ceramic. For Eu-doped samples, the broadband emission due to 4f 6 5d 1 → 4f 7 transition of Eu 2+ was studied in both host systems. Additionally, the 5 D 0 → 7 F J transition of Eu 3+ was used as an environment probe in the pristine glass and the glass-ceramic.

Description: By using full three-dimensional particle-in-cell and Monte Carlo simulations, we investigate the generation of a high-brightness attosecond x-ray pulse train in a double-laser-driven cone target. The scheme makes use of two lasers: the first high-intensity laser with a laser peak intensity 1.37 × 10 20  W/cm 2 irradiates the cone and produces overdense attosecond electron bunches; the second counterpropagating weakly relativistic laser with a laser peak intensity 4.932 × 10 17  W/cm 2 interacts with the produced electron bunches and a bright x-ray pulse train is generated by Thomson backscattering of the second laser off the attosecond electron bunches. It is shown that the photon flux rises by 5 times using the cone target as compared with a normal channel. Meanwhile, the x-ray peak brightness increases significantly from 1.4 × 10 21 /(s mm 2 mrad 2 0.1 keV) to 6.0 × 10 21 /(s mm 2 mrad 2 0.1 keV), which is much higher than that of the Thomson x-ray source generated from traditional accelerators. We also discuss the influence of the laser and target parameters on the x-ray pulse properties. This compact bright x-ray source may have diverse applications, e.g., the study of electric dynamics and harmonics emission in the atomic scale.

Description: Modulated reflectance (contactless electroreflectance (CER), photoreflectance (PR), and piezoreflectance (PzR)) has been applied to study direct optical transitions in bulk MoS 2 , MoSe 2 , WS 2 , and WSe 2 . In order to interpret optical transitions observed in CER, PR, and PzR spectra, the electronic band structure for the four crystals has been calculated from the first principles within the density functional theory for various points of Brillouin zone including K and H points. It is clearly shown that the electronic band structure at H point of Brillouin zone is very symmetric and similar to the electronic band structure at K point, and therefore, direct optical transitions at H point should be expected in modulated reflectance spectra besides the direct optical transitions at the K point of Brillouin zone. This prediction is confirmed by experimental studies of the electronic band structure of MoS 2 , MoSe 2 , WS 2 , and WSe 2 crystals by CER, PR, and PzR spectroscopy, i.e., techniques which are very sensitive to critical points of Brillouin zone. For the four crystals besides the A transition at K point, an A H transition at H point has been observed in CER, PR, and PzR spectra a few tens of meV above the A transition. The spectral difference between A and A H transition has been found to be in a very good agreement with theoretical predictions. The second transition at the H point of Brillouin zone (B H transition) overlaps spectrally with the B transition at K point because of small energy differences in the valence (conduction) band positions at H and K points. Therefore, an extra resonance which could be related to the B H transition is not resolved in modulated reflectance spectra at room temperature for the four crystals.

Description: Rare-earth (RE) pyrochlores are considered as promising candidate materials for the thermal barrier coating. In this study, we performed first-principles calculations, augmented by quasi-harmonic phonon calculations, to investigate the thermal expansion behaviors of several RE 2 Zr 2 O 7 (RE = La, Nd, Sm, Gd) pyrochlores. Our findings show that RE 2 Zr 2 O 7 pyrochlores exhibit low-lying optical phonon frequencies that correspond to RE-cation rattling vibrational modes. These frequencies become imaginary upon volume expansion, preventing correct determination of the free energy versus volume relation and thereby quantification of thermal expansion using QH phonon calculations. To address this challenge, we proposed a QH approximation approach based on stable phonon modes where the RE-cation rattling modes were systematically eliminated. This approach is shown to provide accurate predictions of the coefficients of thermal expansion (CTEs) of RE 2 Zr 2 O 7 pyrochlores, in good agreement with experimental measurements and data from first-principles molecular dynamics simulations. In addition, we showed that the QH Debye model considerably overestimates the magnitudes and wrongly predicts the trend for the CTEs of RE 2 Zr 2 O 7 pyrochlores.

Description: We have fabricated and measured ballistic graphene transistors with two oblique gates that can be independently biased. The gates, with lengths of about 30 nm and separated by a distance of about 40 nm, are tilted at 45° with respect to the source and drain electrodes, which are distanced at 190 nm. Electric measurements reveal specific properties of ballistic carrier transport, i.e., nonlinear drain voltage-drain current dependences with saturation regions and negative differential resistance at certain bias voltages. Tens of ballistic transistors with very large transconductances were fabricated on a chip cut from a 4 in. graphene wafer. Such double-gate transistor configurations can be used also as extremely efficient, state-of-the-art photodetectors.

Description: The analyses of the electronic properties of a Single-Wall Carbon Nanotube (SWCN) under both uniaxial and torsional strains are presented with the main intrinsic curvature taken into account. Within tight-binding mechanism, Heyd and Charlier method is extended to cover chiral types of SWCNs using a single π − orbital model for the nanotubes. The variations of the bond lengths and the band gap as functions of chirality and the strain parameters of carbon nanotube are discussed. An improved analytical expression for the deformed geometrical structure of a SWCN with arbitrary chiral indices has been derived, and a numerical band gap analysis of a chiral type is conducted. The existence of an interference or cooperative effect between uniaxial and torsional strains on band gap of a SWCN is found. The results of our calculations show that the cooperative effects depend strongly on the chirality of SWCNs and the strain parameters, so that, in contrast to the other works, there exists some strain parameters for which the cooperative effects are not found in the armchair SWCNs. In addition, it was found that the strain parameters can be chosen to correspond to the cooperative effects in zigzag SWCNs.

Description: A better understanding of lithium-silicon alloying mechanisms and associated mechanical behavior is essential for the design of Si-based electrodes for Li-ion batteries. Unfortunately, the relationship between the dynamic mechanical response and microstructure evolution during lithiation and delithiation has not been well understood. We use molecular dynamic simulations to investigate lithiated amorphous silicon with a focus to the evolution of its microstructure, phase composition, and stress generation. The results show that the formation of Li x Si alloy phase is via different mechanisms, depending on Li concentration. In these alloy phases, the increase in Li concentration results in reduction of modulus of elasticity and fracture strength but increase in ductility in tension. For a Li x Si system with uniform Li distribution, volume change induced stress is well below the fracture strength in tension.

Description: Coherent population trapping (CPT) is extensively studied for future vapor cell clocks of high frequency stability. In the constructive polarization modulation CPT scheme, a bichromatic laser field with polarization and phase synchronously modulated is applied on an atomic medium. A high contrast CPT signal is observed in this so-called double-modulation configuration, due to the fact that the atomic population does not leak to the extreme Zeeman states, and that the two CPT dark states, which are produced successively by the alternate polarizations, add constructively. Here, we experimentally investigate CPT signal dynamics first in the usual configuration, a single circular polarization. The double-modulation scheme is then addressed in both cases: one pulse Rabi interaction and two pulses Ramsey interaction. The impact and the optimization of the experimental parameters involved in the time sequence are reviewed. We show that a simple seven-level model explains the experimental observations. The double-modulation scheme yields a high contrast similar to the one of other high contrast configurations like push-pull optical pumping or crossed linear polarization scheme, with a setup allowing a higher compactness. The constructive polarization modulation is attractive for atomic clock, atomic magnetometer, and high precision spectroscopy applications.

Description: Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C 11 , C 12 , and C 44 , were found for Cu , Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.

Description: We introduce a new technique for designing wideband circular-polarization selective surfaces (CPSSs) based on anisotropic miniaturized element frequency selective surfaces. The proposed structure is a combination of two linear-to-circular polarization converters sandwiching a linear polarizer. This CPSS consists of a number of metallic layers separated from each other by thin dielectric substrates. The metallic layers are in the form of two-dimensional arrays of subwavelength capacitive patches and inductive wire grids with asymmetric dimensions and a wire grid polarizer with sub-wavelength period. The proposed device is designed to offer a wideband circular-polarization selection capability allowing waves with left-hand circular polarization to pass through while rejecting those having right-hand circular polarization. A synthesis procedure is developed that can be used to design the proposed CPSS based on its desired band of operation. Using this procedure, a prototype of the proposed CPSS operating in the 12–18 GHz is designed. Full-wave electromagnetic simulations are used to predict the response of this structure. These simulation results confirm the validity of the proposed design concept and synthesis procedure and show that proposed CPSS operates within a fractional bandwidth of 40% with a co-polarization transmission discrimination of more than 15 dB. Furthermore, the proposed design is shown to be capable of providing an extremely wide field of view of ±60°.

Description: The aim of this paper is to better understand the transition from Townsend to radio-frequency homogeneous dielectric barrier discharge (DBD) at atmospheric pressure. The study is done in an Ar/NH 3 Penning mixture for an electrode configuration adapted to roll-to-roll plasma surface treatment. The study was led in a frequency range running from 50 kHz up to 8.3 MHz leading to different DBD modes with a 1 mm gas gap: Glow (GDBD), Townsend (TDBD), and Radio-frequency (RF-DBD). In the frequency range between TDBD and RF-DBD, from 250 kHz to 2.3 MHz, additional discharges are observed outside the inter-electrode gas gap. Because each high voltage electrode are inside a dielectric barrel, these additional discharges occur on the side of the barrel where the gap is larger. They disappear when the RF-DBD mode is attained in the 1 mm inter-electrode gas gap, i.e., for frequencies equal or higher than 3 MHz. Fast imaging and optical emission spectroscopy show that the additional discharges are radio-frequency DBDs while the inter-electrode discharge is a TDBD. The RF-DBD discharge mode is attained when electrons drift becomes low enough compared to the voltage oscillation frequency to limit electron loss at the anode. To check that the additional discharges are due to a larger gas gap and a lower voltage amplitude, the TDBD/RF-DBD transition is investigated as a function of the gas gap and the applied voltage frequency and amplitude. Results show that the increase in the frequency at constant gas gap or in the gas gap at constant frequency allows to obtain RF-DBD instead of TDBD. At low frequency and large gap, the increase in the applied voltage allows RF-DBD/TDBD transition. As a consequence, an electrode configuration allowing different gap values is a solution to successively have different discharge modes with the same applied voltage.

Description: Pristine single crystal graphene is the strongest known two-dimensional material, and its nonlinear anisotropic mechanical properties are well understood from the atomic length scale up to a continuum description. However, experiments indicate that grain boundaries in the polycrystalline form reduce the mechanical behavior of polycrystalline graphene. Herein, we perform atomistic-scale molecular dynamics simulations of the deformation and fracture of graphene grain boundaries and express the results as continuum cohesive zone models (CZMs) that embed notions of the grain boundary ultimate strength and fracture toughness. To facilitate energy balance, we employ a new methodology that simulates a quasi-static controlled crack propagation which renders the kinetic energy contribution to the total energy negligible. We verify good agreement between Griffith's critical energy release rate and the work of separation of the CZM, and we note that the energy of crack edges and fracture toughness differs by about 35%, which is attributed to the phenomenon of bond trapping. This justifies the implementation of the CZM within the context of the finite element method (FEM). To enhance computational efficiency in the FEM implementation, we discuss the use of scaled traction-separation laws (TSLs) for larger element sizes. As a final result, we have established that the failure characteristics of pristine graphene and high tilt angle bicrystals differ by less than 10%. This result suggests that one could use a unique or a few typical TSLs as a good approximation for the CZMs associated with the mechanical simulations of the polycrystalline graphene.

Description: Ex-situ spectroscopic ellipsometry measurements are made on radio frequency magnetron sputtered oxygenated cadmium sulfide (CdS:O) thin films. Films are deposited onto glass substrates at room temperature and at 270 °C with varying oxygen to total gas flow ratios in the sputtering ambient. Ellipsometric spectra from 0.74 to 5.89 eV are collected before and after annealing at 607 °C to simulate the thermal processes during close-space sublimation of overlying cadmium telluride in that solar cell configuration. Complex dielectric function ( ε  =  ε 1  +  iε 2 ) spectra are extracted for films as a function of oxygen gas flow ratio, deposition temperature, and post-deposition annealing using a parametric model accounting for critical point transitions and an Urbach tail for sub-band gap absorption. The results suggest an inverse relationship between degree of crystallinity and oxygen gas flow ratio, whereas annealing is shown to increase crystallinity in all samples. Direct band gap energies are determined from the parametric modeling of ε and linear extrapolations of the square of the absorption coefficient. As-deposited samples feature a range of band gap energies whereas annealing is shown to result in gap energies ranging only from 2.40 to 2.45 eV, which is close to typical band gaps for pure cadmium sulfide.

Description: The fundamental shear horizontal (SH0) wave in plate-like structures is extremely useful for non-destructive testing (NDT) and structural health monitoring (SHM) as it is non-dispersive. However, currently, the SH0 wave is usually excited by electromagnetic acoustic transducers (EMAT) whose energy conversion efficiency is fairly low. The face-shear ( d 36 ) mode piezoelectrics is more promising for SH0 wave excitation, but this mode cannot appear in conventional piezoelectric ceramics. Recently, by modifying the symmetry of poled PbZr 1−x Ti x O 3 (PZT) ceramics via ferroelastic domain engineering, we realized the face-shear d 36 mode in both soft and hard PZT ceramics. In this work, we further improved the face-shear properties of PZT-4 and PZT-5H ceramics via lateral compression under elevated temperature. It was found that when bonded on a 1 mm-thick aluminum plate, the d 36 type PZT-4 exhibited better face-shear performance than PZT-5H. We then successfully excite SH0 wave in the aluminum plate using a face-shear PZT-4 square patch and receive the wave using a face-shear 0.72[Pb(Mg 1/3 Nb 2/3 )O 3 ]-0.28[PbTiO 3 ] (PMN-PT) patch. The frequency response and directionality of the excited SH0 wave were also investigated. The SH0 wave can be dominated over the Lamb waves (S0 and A0 waves) from 160 kHz to 280 kHz. The wave amplitude reaches its maxima along the two main directions (0° and 90°). The amplitude can keep over 80% of the maxima when the deviate angle is less than 30°, while it vanishes quickly at the 45° direction. The excited SH0 wave using piezoelectric ceramics could be very promising in the fields of NDT and SHM.

Description: The optical properties of intersubband transition in a semipolar AlGaN/GaN single quantum well (SQW) are theoretically studied, and the results are compared with polar c -plane and nonpolar m -plane structures. The intersubband transition frequency, dipole matrix elements, and absorption spectra are calculated for SQW on different semipolar planes. It is found that SQW on a certain group of semipolar planes (55° 

Description: We report on measurements of YBa 2 Cu 3 O 7− δ nanowire based Superconducting QUantum Interference Devices (nanoSQUIDs) directly coupled to an in-plane pick-up loop. The pick-up loop, which is coupled predominantly via kinetic inductance to the SQUID loop, allows for a significant increase of the effective area of our devices. Its role is systematically investigated and the increase in the effective area is successfully compared with numerical simulations. Large effective areas, together with the ultra low white flux noise below 1   μ Φ 0 / Hz , make our nanoSQUIDs very attractive as magnetic field sensors.

Description: Here we present quantitative measurements of total electron numbers in laser-induced air breakdown at pressures ranging from atmospheric to 40 bar g by 10 ns and 100 ps laser pulses. A quantifiable definition for the laser-induced breakdown threshold is identified by a sharp increase in the measurable total electron numbers via dielectric-calibrated coherent microwave scattering. For the 10 ns laser pulse, the threshold of laser-induced breakdown in atmospheric air is defined as the total electron number of ∼10 6 . This breakdown threshold decreases with an increase of pressure and laser photon energy (shorter wavelength), which is consistent with the theory of initial multiphoton ionization and subsequent avalanche processes. For the 100 ps laser pulse cases, a clear threshold is not present and only marginal pressure effects can be observed, which is due to the short pulse duration leading to stronger multiphoton ionization and minimal collisional avalanche ionization.

Description: We carried out a comprehensive study on the B 1 s core-level X-ray photoelectron spectroscopy (XPS) binding energies and formation energies for boron defects in crystalline silicon by first-principles calculation with careful evaluation of the local potential boundary condition for the model system using the supercell corresponding to 1000 Si atoms. It is reconfirmed that the cubo-octahedral B 12 cluster in silicon crystal is unstable and exists at the saddle point decaying to the icosahedral and S 4 B 12 clusters. The electrically active clusters without any postannealing of ion-implanted Si are identified as icosahedral B 12 clusters. The experimentally proposed threefold coordinated B is also identified as a ⟨ 001 ⟩ B - Si defect. For an as-doped sample prepared by plasma doping, the calculated XPS spectra for complexes consisting of vacancies and substitutional B atoms are consistent with the experimental spectra. It is proposed that, assuming that the XPS peak at 187.1 eV is due to substitutional B (B s ), the experimental XPS peaks at 187.9 and 186.7 eV correspond to interstitial B at the H-site and ⟨ 001 ⟩ B - Si defects, respectively. In the annealed samples, the complex of B s and interstitial Si near the T-site is proposed as a candidate for the experimental XPS peak at 188.3 eV.

Description: Series connection of four quantum Hall effect (QHE) devices based on epitaxial graphene films was studied for realization of a quantum resistance standard with an up-scaled value. The tested devices showed quantum Hall plateaux R H,2 at a filling factor v  = 2 starting from a relatively low magnetic field (between 4 T and 5 T) when the temperature was 1.5 K. The precision measurements of quantized Hall resistance of four QHE devices connected by triple series connections and external bonding wires were done at B  = 7 T and T  = 1.5 K using a commercial precision resistance bridge with 50  μ A current through the QHE device. The results showed that the deviation of the quantized Hall resistance of the series connection of four graphene-based QHE devices from the expected value of 4× R H,2  = 2  h / e 2 was smaller than the relative standard uncertainty of the measurement (

Description: Presently, the piezoelectric materials are finding tremendous applications in the micro-mechanical actuators, sensors, and self-powered devices. In this context, the studies pertaining to piezoelectric properties of materials in the different size ranges are very important for the scientific community. The III-nitrides are exceptionally important, not only for optoelectronic but also for their piezoelectric applications. In the present study, we synthesized AlGaN via self-catalytic vapor-solid mechanism by atmospheric pressure chemical vapor deposition technique on AlN base layer over intrinsic Si(100) substrate. The growth process is substantiated using X-ray diffraction and X-ray photoelectron spectroscopy. The Raman and photoluminescence studies reveal the formation of AlGaN microrods in the wurtzite phase and ensure the high optical quality of the crystalline material. The single crystalline, direct wide band gap and hexagonally shaped AlGaN microrods are studied for understanding the behavior of the crystallites under the application of constant external electric field using the piezoresponse force microscopy. The present study is mainly focused on understanding the behavior of induced polarization for the determination of piezoelectric coefficient of AlGaN microrod along the c -axis and imaging of piezoelectric domains in the sample originating because of the angular inclination of AlGaN microrods with respect to its AlN base layers.

Description: We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model incorporates the characteristics of the plasma-assisted deposition process and allows for an investigation over a wide range of deposition parameters. It is used to obtain data for the cluster properties which can directly be compared with recently published experimental data for gold on polystyrene [M. Schwartzkopf et al ., ACS Appl. Mater. Interfaces 7 , 13547 (2015)]. While good agreement is found between the two, the simulations additionally provide valuable time-dependent real-space data of the surface morphology, some of whose details are hidden in the reciprocal-space scattering images that were used for the experimental analysis.

Description: In this paper we provide an accurate high-pressure structural and optical study of the MAPbI 3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

Description: This article proposes “distributed energy storage” as a basic design problem of distributing energy storage material on an area. The energy flows by fluid flow from a concentrated source to points (users) distributed equidistantly on the area. The flow is time-dependent. Several scenarios are analyzed: sensible-heat storage, latent-heat storage, exergy storage vs energy storage, and the distribution of a finite supply of heat transfer surface between the source fluid and the distributed storage material. The chief conclusion is that the finite amount of storage material should be distributed proportionally with the distribution of the flow rate of heating agent arriving on the area. The total time needed by the source stream to “invade” the area is cumulative (the sum of the storage times required at each storage site) and depends on the energy distribution paths and the sequence in which the users are served by the source stream. Directions for future designs of distributed storage and retrieval are outlined in the concluding section.

Description: We report a unique hierarchical domain structure in single crystals of (Na 1/2 Bi 1/2 )TiO 3 -xat. %(K 1/2 Bi 1/2 )TiO 3 for x = 5 and 8 by transmission electron microscopy (TEM). A high density of polar nano-domains with a lamellar morphology was found, which were self-assembled into a quadrant-like configuration, which then assembled into conventional ferroelectric macro-domains. Studies by high resolution TEM revealed that the polar lamellar regions contained a coexistence of in-phase and anti-phase oxygen octahedral tilt regions of a few nanometers in size. Domain frustration over multiple length scales may play an important role in the stabilization of the hierarchy, and in reducing the piezoelectric response of this Pb-free piezoelectric solid solution.

Description: Multipole spectral expansion based theory of energy transfer interactions between a donor and an acceptor molecule in the vicinity of a core-shell (nanoshell or core@shell) based plasmonic nanostructure is developed. In view of the diverse applications and rich plasmonic features such as tuning capability of surface plasmon (SP) frequencies, greater sensitivity to the change of dielectric environment, controllable redirection of electromagnetic radiation, closed form expressions for Energy Transfer Rate Enhancement Factor (ETREF) near core-shell particle are reported. The dependence of ETREF on different parameters is established through fitting equations, perceived to be of key importance for developing appropriate designs. The theoretical approach developed in the present work is capable of treating higher order multipoles, which, in turn, are also shown to play a crucial role in the present context. Moreover, closed form expressions derived in the present work can directly be used as formula, e.g., for designing SP based biosensors and estimating energy exchange between proteins and excitonic interactions in quantum dots.

Description: Molecular dynamics simulations were performed to investigate dynamic evolution in metallic glass-forming liquids during quenching from high temperature above melting point down to supercooled region. Two crossover temperatures T A and T S ( T A  〉  T S ) are identified, and their physical meanings are clarified. T A and T S are found to be not only the sign of dynamic crossover phenomena but also the manifestation of two key structure correlation lengths ξ s . As temperature decreases below T A , ξ s goes beyond the nearest-neighbor distance, resulting in the Arrhenius-to-non-Arrhenius transition of structural relaxation time and the failure of Stokes-Einstein (SE) relation. As T S is traversed, the increase rate of ξ s reaches the maximum, leading to the simultaneous appearance of dynamical heterogeneity and fractional SE relation. It is further found that structure correlation increases much faster than dynamic correlation, playing a role of structural precursor for dynamic evolution in liquids. Thus, a structural link is established for deeper understanding dynamic crossover phenomena.

Description: The accurate absolute surface energies of (0001)/(000 1 ¯ ) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating the dangling bond energy of asymmetrically bonded surface atoms. In this study, we used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches. The surface energies of (0001)/(000 1 ¯ ) surfaces of wurtzite ZnO and GaN that we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group-I and group-VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces, and these results were also compared with the above method. The calculated results generally show that the surface energies of GaN are higher than those of ZnO, suggesting that ZnO tends to wet the GaN substrate, while GaN is unlikely to wet ZnO. Therefore, it will be challenging to grow high quality GaN thin films on ZnO substrates; however, high quality ZnO thin film on GaN substrate would be possible. These calculations and comparisons may provide important insights into crystal growth of the above materials, thereby leading to significant performance enhancements in semiconductor devices.

Description: We propose a structure that can be used for enhanced single molecule detection using surface plasmon coupled emission (SPCE). In the proposed structure, instead of a single metal layer on the glass prism of a typical SPCE structure for fluorescence microscopy, a metal-dielectric-metal structure is used. We theoretically show that the proposed structure significantly decreases the excitation volume of the fluorescently labeled sample, and simultaneously increases the peak SPCE intensity and SPCE power. Therefore, the signal-to-noise ratio and sensitivity of an SPCE based fluorescence microscopy system can be significantly increased using the proposed structure, which will be helpful for enhanced single molecule detection, especially, in a less pure biological sample.

Description: We report a systematic study of the photoluminescence (PL) properties of a series of nearly lattice-matched (LM) GaN/(Al,In)N single quantum well (SQW) samples, with well thickness ranging from 1.5 to 5 nm, grown by metalorganic vapor phase epitaxy. Temperature dependent PL and time-resolved PL measurements reveal similar trends among the studied SQW samples, which also indicate strong localization effects. The observed PL energy behavior, akin to the S-shape, accompanied first by a narrowing and then a broadening of the PL line width with increasing temperature, closely resemble previous observations made on the more established (In,Ga)N/GaN QW system. The similar trends observed in the PL features of those two QW systems imply that the PL properties of LM GaN/(Al,In)N SQW samples are also governed by localized states. The effects of carrier transfer among these localization sites are clearly observed for the 3 nm thick QW, evidenced by an increasing PL intensity in the lower energy spectral window and a concomitant increase in the corresponding PL decay time. Time-resolved data corroborate the picture of strongly localized carriers and also indicate that above a well thickness dependent delocalization temperature carrier distribution across the localized sites reaches thermal equilibrium, as the PL decay times over different spectral regions converge to the same value. Based on the difference between the calculated QW ground state transition energy, obtained using the envelope wave function formalism, and the measured PL energy, a localization energy of at least a few hundreds of meV has been extracted for all of the studied SQW samples. This rather large value also implies that In-related localization effects are more pronounced in the GaN/(Al,In)N system with respect to those in the (In,Ga)N/GaN one for a similar In content.

Description: Using the discrete dipole approximation method, all plasmonic bands in 80 nm silver face to face dimer triangular prism nanoparticles were reported. The characteristics of plasmonics peaks were investigated with variations of dimer gap and refractive index of the surrounding medium of dimer. We found that there are three and four plasmonic bands, respectively, for dimer separation 2 and 4 nm. The extinction spectra and electric field distribution showed that the dipole–dipole interaction creates strong plasmonic band, but the quadrupole–quadrupole interaction relates to weak plasmonic band. The results revealed that the strong plasmonic bands have high sensitivity factors with respect to weak plasmonic bands. This study may be used in the synthesis of asymmetric dimers made of metal nanoparticles with new plasmonics properties.

Description: A gate current variation measurement method is proposed to examine the surface roughness of metal oxide semiconductor field effect transistors (MOSFETs). This gate current variation is demonstrated on the trigate structure MOSFETs. It was found that the standard deviation of oxide-thickness is proportional to the inverse of square-root of device areas, and its slope is defined as the effective surface roughness variation. In particular, for the transistors with varying fin height, this surface roughness effect aggravates with the increasing fin height. More importantly, the gate leakage at off-state, i.e., Vg = 0 V, is strongly dependent on the gate dielectric surface roughness and dominates the drain current variations. This gate leakage may serve as a quality measure of a low power and energy efficient integrated circuit, especially for the transistor with 3-dimensional gate structure. The present results provide us better understandings on an additional source of V th fluctuations, i.e., the surface roughness variation, in addition to the random dopant fluctuation, that we are usually not noticed. In particular, this study also provides us a simple easy-to-use method for the monitoring of oxide quality in the volume production of trigate MOSFETs.

Description: Due to its enviable properties, tungsten is a leading candidate plasma facing material in nuclear fusion reactors. However, like many other metals, tungsten is known to be affected by the high doses of helium atoms incoming from the plasma. Indeed, the implanted interstitial helium atoms cluster together and, upon reaching a critical cluster size, convert into substitutional nanoscale He bubbles. These bubbles then grow by absorbing further interstitial clusters from the matrix. This process can lead to deleterious changes in microstructure, degradation of mechanical properties, and contamination of the plasma. In order to better understand the growth process, we use traditional and accelerated molecular dynamics simulations to investigate the interactions between interstitial He clusters and pre-existing bubbles. These interactions are characterized in terms of thermodynamics and kinetics. We show that the proximity of the bubble leads to an enhancement of the trap mutation rate and, consequently, to the nucleation of satellite bubbles in the neighborhood of existing ones. We also uncover a number of mechanisms that can lead to the subsequent annihilation of such satellite nanobubbles.

Description: Atomic level flow plays a critical role in the mechanical behavior of metallic glass (MG) while the connection between the flow and the heterogeneous microstructure of the glass remains unclear. We describe the heterogeneity of MGs as the elastic matrix with “inclusions” of nano-scale liquid-like flow units, and the plastic flow behavior of MGs is considered to be accommodated by the flow units. We show that the model can explain the various deformation behaviors, the transformation from inhomogeneous deformation to homogeneous flow upon strain rate or temperature, and the deformation map in MGs, which might provide insights into the flow mechanisms in glasses and inspiration for improving the plasticity of MGs.

Description: We have studied the photoluminescence emission line at 3.31 eV in ZnO nanowires. In undoped ZnO, this band strongly depends on high oxygen concentration and could originate from recombination of bound-exciton complex related to structural defects. Conversely, in doped ones, the photoluminescence emission appears notably at a low VI/II ratio and with the emergence of donor-acceptor pair emission due to the presence of α-N o nitrogen complex, which acts as a shallow acceptor in ZnO. We found that this band corresponds to 3LO, the third phonon replica of resonant Raman scattering. Furthermore, a remarkable variation is detected in a number of resonant Raman scattering multiphonons.

Description: Interfaces formed by Al-Al thermocompression bonding were studied by the transmission electron microscopy. Si wafer pairs having patterned bonding frames were bonded using Al films deposited on Si or SiO 2 as intermediate bonding media. A bond force of 36 or 60 kN at bonding temperatures ranging from 400–550 °C was applied for a duration of 60 min. Differences in the bonded interfaces of 200  μ m wide sealing frames were investigated. It was observed that the interface had voids for bonding with 36 kN at 400 °C for Al deposited both on Si and on SiO 2 . However, the dicing yield was 33% for Al on Si and 98% for Al on SiO 2 , attesting for the higher quality of the latter bonds. Both a bond force of 60 kN applied at 400 °C and a bond force of 36 kN applied at 550 °C resulted in completely bonded frames with dicing yields of, respectively, 100% and 96%. A high density of long dislocations in the Al grains was observed for the 60 kN case, while the higher temperature resulted in grain boundary rotation away from the original Al-Al interface towards more stable configurations. Possible bonding mechanisms and reasons for the large difference in bonding quality of the Al films deposited on Si or SiO 2 are discussed.

Description: In the present study, we discuss the origin of two dominant deep levels (E42 and E262) observed in n -type Si, which is subjected to hydrogenation by wet chemical etching or a dc H-plasma treatment. Their activation enthalpies determined from Laplace deep level transient spectroscopy measurements are E C -0.06 eV (E42) and E C -0.51 eV (E262). The similar annealing behavior and identical depth profiles of E42 and E262 correlate them with two different charge states of the same defect. E262 is attributed to a single acceptor state due to the absence of the Poole-Frenkel effect and the lack of a capture barrier for electrons. The emission rate of E42 shows a characteristic enhancement with the electric field, which is consistent with the assignment to a double acceptor state. In samples with different carbon and hydrogen content, the depth profiles of E262 can be explained by a defect with one H-atom and one C-atom. From a comparison with earlier calculations [Andersen et al ., Phys. Rev. B 66 , 235205 (2002)], we attribute E42 to the double acceptor and E262 to the single acceptor state of the CH 1 AB configuration, where one H atom is directly bound to carbon in the anti-bonding position.

Description: Using aluminum titanium oxide (AlTiO, an alloy of Al 2 O 3 and TiO 2 ) as a high- k gate insulator, we fabricated and investigated AlTiO/AlGaN/GaN metal-insulator-semiconductor heterojunction field-effect transistors. From current low-frequency noise (LFN) characterization, we find Lorentzian spectra near the threshold voltage, in addition to 1/ f spectra for the well-above-threshold regime. The Lorentzian spectra are attributed to electron trapping/detrapping with two specific time constants, ∼25 ms and ∼3 ms, which are independent of the gate length and the gate voltage, corresponding to two trap level depths of 0.5–0.7 eV with a 0.06 eV difference in the AlTiO insulator. In addition, gate leakage currents are analyzed and attributed to the Poole-Frenkel mechanism due to traps in the AlTiO insulator, where the extracted trap level depth is consistent with the Lorentzian LFN.

Description: In the standard two-electrode configuration employed in electrolytic process, when the control dc voltage is brought to a critical value, the system undergoes a transition from conventional electrolysis to contact glow discharge electrolysis (CGDE), which has also been referred to as liquid-submerged micro-plasma, glow discharge plasma electrolysis, electrode effect, electrolytic plasma, etc. The light-emitting process is associated with the development of an irregular and erratic current time-series which has been arbitrarily labelled as “random,” and thus dissuaded further research in this direction. Here, we examine the current time-series signals measured in cathodic CGDE configuration in a concentrated KOH solution at different dc bias voltages greater than the critical voltage. We show that the signals are, in fact, not random according to the NIST SP. 800-22 test suite definition. We also demonstrate that post-processing low-pass filtered sequences requires less time than the native as-measured sequences, suggesting a superposition of low frequency chaotic fluctuations and high frequency behaviors (which may be produced by more than one possible source of entropy). Using an array of nonlinear time-series analyses for dynamical systems, i.e., the computation of largest Lyapunov exponents and correlation dimensions, and re-construction of phase portraits, we found that low-pass filtered datasets undergo a transition from quasi-periodic to chaotic to quasi-hyper-chaotic behavior, and back again to chaos when the voltage controlling-parameter is increased. The high frequency part of the signals is discussed in terms of highly nonlinear turbulent motion developed around the working electrode.

Description: We use Raman spectroscopy in tandem with transmission electron microscopy and density functional theory simulations to show that extreme (GPa) pressure converts the phase of silicon nanowires from cubic (Si-I) to hexagonal (Si-IV) while preserving the nanowire's cylindrical morphology. In situ Raman scattering of the longitudinal transverse optical (LTO) mode demonstrates the high-pressure Si-I to Si-II phase transition near 9 GPa. Raman signal of the LTO phonon shows a decrease in intensity in the range of 9–14 GPa. Then, at 17 GPa, it is no longer detectable, indicating a second phase change (Si-II to Si-V) in the 14–17 GPa range. Recovery of exotic phases in individual silicon nanowires from diamond anvil cell experiments reaching 17 GPa is also shown. Raman measurements indicate Si-IV as the dominant phase in pressurized nanowires after decompression. Transmission electron microscopy and electron diffraction confirm crystalline Si-IV domains in individual nanowires. Computational electromagnetic simulations suggest that heating from the Raman laser probe is negligible and that near-hydrostatic pressure is the primary driving force for the formation of hexagonal silicon nanowires.

Description: Composite multiferroics, heterostructures of ferromagnetic and ferroelectric materials, are characterized by a remarkable magnetoelectric effect at the interface. Previous work has supported the ferromagnetic structure with magnetic spins and the ferroelectric with pseudospins which act as electric dipoles in a microscopic model, coupled with a magnetoelectric interaction [Wang and Grimson, J. Appl. Phys. 118 , 124109 (2015)]. In this work, by solving the stochastic Landau-Lifshitz-Gilbert equation, the electric-field-induced magnetization switching in a twisted boundary condition has been studied, and a behavior of domain wall in the ferromagnetic structure is discussed.

Description: The electrical transport properties of a 100-nm-width (La,Pr,Ca)MnO 3 nanowire sample were investigated using terahertz (THz) time domain spectroscopy. When the electric field of incident THz pulses was parallel to the nanowires, we obtained their intrinsic THz conductivity. The temperature-dependent dc conductivity and metallic fraction were simultaneously estimated by analyzing the THz conductivity using a metal-insulator composite model. The evaluated dc conductivity closely reproduced that measured by electrical probe measurement. The metallic fraction showed the evolution of electric domains from the metallic state at temperatures below 100 K to the insulating state at temperatures above 150 K through a coexistence region, which was in consistence with the phase-separated scenario.

Description: The temperature dependence of the complete set of elastic, dielectric, and piezoelectric constants of KTiOPO 4 single crystal has been measured from 20 °C to 150 °C. All 17 independent constants for the mm2 symmetry piezoelectric crystal were measured from one sample using extended resonance ultrasound spectroscopy (RUS), which guaranteed the self-consistency of the matrix data. The unique characteristics of the RUS method allowed the accomplishment of such a challenging task, which could not be done by any other existing methods. It was found that the elastic constants ( c 11 E , c 13 E , c 22 E , and c 33 E ) and piezoelectric constants ( d 15 , d 24 , and d 32 ) strongly depend on temperature, while other constants are only weakly temperature dependent in this temperature range. These as-grown single domain data allowed us to calculate the orientation dependence of elastic, dielectric, and piezoelectric properties of KTiOPO 4 , which are useful for finding the optimum cut for particular applications.

Description: The unique nature of built-in electric field induced positive/negative charge pairs of polar semiconductor heterojunction structure has led to a more realistic device model for hexagonal III-nitride HEMT. In this modeling approach, the distribution of charge carriers is dictated by the electrostatic potential profile instead of Femi statistics. The proposed device model is found suitable to explain peculiar properties of GaN HEMT structures, including: (1) Discrepancy in measured conventional linear transmission line model (LTLM) sheet resistance and contactless sheet resistance of GaN HEMT with thin barrier layer. (2) Below bandgap radiation from forward biased Nickel Schottky barrier diode on GaN HEMT structure. (3) GaN HEMT barrier layer doping has negligible effect on transistor channel sheet charge density.

Description: A diffractive optical element with a three-dimensional liquid crystal (LC) alignment structure for advanced control of polarized beams was fabricated by a highly efficient one-step photoalignment method. This study is of great significance because different two-dimensional continuous and complex alignment patterns can be produced on two alignment films by simultaneously irradiating an empty glass cell composed of two unaligned photocrosslinkable polymer LC films with three-beam polarized interference beam. The polarization azimuth, ellipticity, and rotation direction of the diffracted beams from the resultant LC grating widely varied depending on the two-dimensional diffracted position and the polarization states of the incident beams. These polarization diffraction properties are well explained by theoretical analysis based on Jones calculus.

Description: Internal photoemission (IPE) across an n -type Schottky junction due to standard AM1.5G solar illumination is quantified with practical considerations for Cu, Ag, and Al under direct and fully nondirect transitions, all in the context of the constant matrix element approximation. Under direct transitions, photoemitted electrons from d bands dominate the photocurrent and exhibit a strong dependence on the barrier energy Φ B but are less sensitive to the change in the metal thickness. Photocurrent is shown to be nearly completely contributed by s -state electrons in the fully nondirect approximation that offers nearly identical results as in the direct transition for metals having a free-electron-like band structure. Compared with noble metals, Al-based IPE has the highest quantum yield up to about 5.4% at Φ B  = 0.5 eV and a maximum power conversion efficiency of approximately 0.31% due mainly to its relatively uniform and wide P exc energy spectral width. Metals (e.g., Ag) with a larger interband absorption edge are shown to outperform those with shallower d -bands (e.g., Cu and Au).