ALBERT

Description: The properties of one-dimensional (1D) nanostructured materials can change considerably and unexpectedly, when their diameters attain the “ultrathin” level, i.e., below 10 nm. Herein, we have summarized recent developments associated with not only the synthesis but also more importantly, the applications of ultrathin 1D nanowires. Specifically, various classes of ultrathin metallic nanowires have been shown to be excellent, high-performing structural motifs for electrocatalysts, superconducting materials, electrical devices, and nano-sized pressure sensors. Moreover, the fabrication of ultrathin-based 0D-1D, 1D-1D, and 1D-2D composite hybrid structures may represent one of the most promising designs for novel architectures in energy storage and conversion, photovoltaic devices, photoconductivity, and photoelectrocatalysis.

Description: One of the grand challenges facing materials-by-design approaches for complex oxide deployment in electronic devices is how to balance transformative first-principles based predictions with experimental feasibility. Here, we briefly review the functionality-driven approach (inverse design) for materials discovery, encapsulated in three modalities for materials discovery ( m 3 D) that integrate experimental feedback. We compare it to both traditional theoretical and high-throughput database-directed approaches aimed at advancing oxide-based materials into technologies.

Description: Ag 9 (SiO 4 ) 2 NO 3 was prepared by a reactive flux method. The structures, morphologies, and light absorption properties were investigated. Owing to the polar crystal structure, an internal electric field can be formed inside the material, which can facilitate the photogenerated charge separation during the photocatalytic process. Based on both the wide light absorption spectra and high charge separation efficiency originated from the polarized internal electric field, Ag 9 (SiO 4 ) 2 NO 3 exhibit higher efficiency over Ag 3 PO 4 during the degradation of organic dyes under visible light irradiation, which is expected to be a potential material for solar energy harvest and conversion.

Description: Scanning nano-focused X-ray diffraction and high-angle annular dark-field scanning transmission electron microscopy are used to investigate the crystal structure of ramp-edge junctions between superconducting electron-doped Nd 1.85 Ce 0.15 CuO 4 and superconducting hole-doped La 1.85 Sr 0.15 CuO 4 thin films, the latter being the top layer. On the ramp, a new growth mode of La 1.85 Sr 0.15 CuO 4 with a 3.3° tilt of the c -axis is found. We explain the tilt by developing a strain accommodation model that relies on facet matching, dictated by the ramp angle, indicating that a coherent domain boundary is formed at the interface. The possible implications of this growth mode for the creation of artificial domains in morphotropic materials are discussed.

Description: Macroporous GaN/ZnO solid solution photocatalyst is synthesized through a novel sol-gel method under mild conditions. The performance of as-synthesized solid solution photocatalyst is evaluated for decomposition of gaseous 2-propanol (IPA). It is found that due to enhancement in both the adsorption to gaseous IPA and the absorbance to visible light, the porous GaN/ZnO solid solution exhibits a good photocatalytic performance for IPA decomposition. Moreover, the mechanism for photocatalytic degradation IPA over porous GaN/ZnO solid solution is also investigated in comparison with those for the two end materials ZnO and GaN. The trapping effects with different scavengers prove that both the photoexcited electrons and holes affect the IPA photodegradation process, simultaneously.

Description: Ag/ZnO core/shell nanostructure was synthesised by a 248-nm KrF excimer pulsed laser ablation in a liquid solution for the first time. It was found that the surface plasma resonance absorption of the Ag/ZnO core/shell nanostructures can be tuned by the thickness of the ZnO shell, which is in agreement with the finite difference in the time domain simulation. Furthermore, the ultraviolet emission spectrum of the Ag/ZnO core/shell nanostructures was stronger and blue-shifted compared with that of pure ZnO nanoparticles. This interesting photoluminescent phenomenon is analysed in detail and a possible explanation is proposed.

Description: High temperature superconductivity in cuprates remains a defining challenge in condensed matter physics. Recently, a new set of related compounds based on Ir rather than Cu has been discovered that may be on the verge of superconductivity themselves or be able to shed new light on the underlying interactions responsible for superconductivity in the cuprates.

Description: Polycrystalline NdCuSi is found to show co-existence of antiferromagnetic (AFM) and ferromagnetic (FM) phases at low temperatures, as revealed by neutron diffraction data. The coexistence is attributed to the competing exchange interactions and crystal field effect. The compound shows a large, low-field magnetoresistance (MR) of ∼ − 32% at 20 kOe below T N (3.1 K), which becomes ∼ − 36% at 50 kOe. The MR value at 50 kOe is found to be the highest among the RTX compounds. Magnetocaloric effect (MCE) is also found to show a large value of ∼11 J/kg K close to T N . Resistivity data show the presence of spin fluctuations, which get suppressed by the applied field. Large MR and MCE in this compound arise due to the coexistence of the two phases. The field dependencies of MR and MCE show quadratic behavior, confirming the presence of spin fluctuations.

Description: In this study, fluorescent nitrogen-doped carbon dots (NCDs) were tuned via varying the sources with different number of carboxyl groups. Owing to the interaction between amino and carboxyl, more amino groups conjugate the surface of the NCDs by the source with more carboxyl groups. Fluorescent NCDs were tuned via varying the sources with different content of carboxyl groups. Correspondingly, the nitrogen content, fluorescence quantum yields and lifetime of NCDs increases with the content of carboxyl groups from the source. Furthermore, cytotoxicity assay and cell imaging test indicate that the resultant NCDs possess low cytotoxicity and excellent biocompatibility.

Description: Self-assembly growth of alloyed NiPt nanocrystals with holothuria-like wire shape has been achieved via a facile and moderate hydrothermal process at 120 °C for 1 h from the reaction of nickel nitrate and chloroplatinic acid in alkaline solution in the presence of ethanediamine and hydrazine hydrate. The holothuria-like alloyed NiPt wires are Ni-rich in composition (Ni 23.6 Pt) and uniform in diameter with many tiny tips outstretched from the wires surface. The holothuria-like wires are assembled from granular subunits with the assistance of capping molecular of ethanediamine and the wires display an improved oxygen evolution reaction catalytic activity.

Description: We present measurements of the Seebeck coefficient in two high mobility organic small molecules, 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C 8 -BTBT) and 2,9-didecyl-dinaphtho[2,3-b:2 ′ ,3 ′ -f]thieno[3,2-b]thiophene (C 10 -DNTT). The measurements are performed in a field effect transistor structure with high field effect mobilities of approximately 3 cm 2 /V s. This allows us to observe both the charge concentration and temperature dependence of the Seebeck coefficient. We find a strong logarithmic dependence upon charge concentration and a temperature dependence within the measurement uncertainty. Despite performing the measurements on highly polycrystalline evaporated films, we see an agreement in the Seebeck coefficient with modelled values from Shi et al. [Chem. Mater. 26 , 2669 (2014)] at high charge concentrations. We attribute deviations from the model at lower charge concentrations to charge trapping.

Description: Although over the past number of years there have been many advances in the materials aspects of topological insulators (TIs), one of the ongoing challenges with these materials is the protection of them against aging. In particular, the recent development of low-carrier-density bulk-insulating Bi 2 Se 3 thin films and their sensitivity to air demands reliable capping layers to stabilize their electronic properties. Here, we study the stability of the low-carrier-density Bi 2 Se 3 thin films in air with and without various capping layers using DC and THz probes. Without any capping layers, the carrier density increases by ∼150% over a week and by ∼280% over 9 months. In situ -deposited Se and ex situ -deposited poly(methyl methacrylate) suppress the aging effect to ∼27% and ∼88%, respectively, over 9 months. The combination of effective capping layers and low-carrier-density TI films will open up new opportunities in topological insulators.

Description: We report on the epitaxial thin film growth of an air-sensitive hydride, lithium hydride (LiH), using pulsed laser deposition (PLD). We first synthesized a dense LiH target, which is key for PLD growth of high-quality hydride films. Then, we obtained epitaxial thin films of [100]-oriented LiH on a MgO(100) substrate at 250 °C under a hydrogen pressure of 1.3 × 10 −2 Pa. Atomic force microscopy revealed that the film demonstrates a Stranski-Krastanov growth mode and that the film with a thickness of ∼10 nm has a good surface flatness, with root-mean-square roughness R RMS of ∼0.4 nm.

Description: The three-dimensional microstructure of levitation melted TiNi 1.20 Sn has been characterized using the TriBeam system, a scanning electron microscope equipped with a femtosecond laser for rapid serial sectioning, to map the character of interfaces. By incorporating both chemical data (energy dispersive x-ray spectroscopy) and crystallographic data (electron backscatter diffraction), the grain structure and phase morphology were analyzed in a 155  μ m × 178  μ m × 210  μ m volume and were seen to be decoupled. The predominant phases present in the material, half-Heusler TiNiSn, and full-Heusler TiNi 2 Sn have a percolated structure. The distribution of coherent interfaces and high-angle interfaces has been measured quantitatively.

Description: In-situ vibrational sum frequency generation (SFG) spectroscopy has been employed to investigate the photocatalytic oxidation of two types of well-ordered organic monolayers, namely, an arachidic acid (AA) monolayer prepared by the Langmuir-Blodgett method and an octadecyltrichlorosilane (OTS) monolayer prepared by the self-assembling method, on a TiO 2 surface under ultraviolet (UV) irradiation. The extremely high sensitivity and unique selectivity of the SFG spectroscopy enabled us to directly probe the structural changes in these monolayers during the surface photocatalytic oxidation and further elucidate their reaction mechanisms at a molecular level. It was revealed that the ordering of the monolayers during the photocatalytic reaction is strongly dependent on their interaction with the substrate; the AA monolayer maintains its ordered conformation until the final oxidation stage, while the OTS monolayer shows a large increase in disordering during the initial oxidation stage, indicating a different photocatalytic reaction mechanism of the two monolayers on the TiO 2 surface.

Description: In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In thermoelectric materials, this resistance due to anharmonicity should be maximised for optimal performance. We use a first-principles lattice-dynamics approach to explore the changes in lattice dynamics across an isostructural series where the average atomic mass is conserved: ZnS to CuGaS 2 to Cu 2 ZnGeS 4 . Our results demonstrate an enhancement of phonon interactions in the multernary materials and confirm that lattice thermal conductivity can be controlled independently of the average mass and local coordination environments.

Description: Normally we think of the glassy state as a single phase and therefore crystallization from chemically identical amorphous precursors should be identical. Here we show that the local structure of an amorphous precursor is distinct depending on the initial deposition conditions, resulting in significant differences in the final state material. Using grazing incidence total x-ray scattering, we have determined the local structure in amorphous thin films of vanadium oxide grown under different conditions using pulsed laser deposition (PLD). Here we show that the subsequent crystallization of films deposited using different initial PLD conditions result in the formation of different polymorphs of VO 2 . This suggests the possibility of controlling the formation of metastable polymorphs by tuning the initial amorphous structure to different formation pathways.

Description: We demonstrated epitaxial growth of GaN (0001) films on nearly lattice-matched Hf (0001) substrates by using a low-temperature (LT) epitaxial growth technique. High-temperature growth of GaN films results in the formation of polycrystalline films due to significant reaction at GaN/Hf heterointerfaces, while LT-growth allowed us to suppress the interfacial reactions and to obtain epitaxial GaN films on Hf substrates with a GaN 11 2 ̄ 0 / / Hf 11 2 ̄ 0 in-plane orientation. LT-grown GaN films can act as buffer layers for GaN growth at high temperatures. The interfacial layer thickness at the LT-GaN/Hf heterointerface was as small as 1 nm, and the sharpness of the contact remained unchanged even after annealing up to approximately 700 °C, which likely accounts for the dramatic improvement in GaN crystalline quality on Hf substrates.

Description: The hybrid perovskite CH 3 NH 3 PbI 3 (MAPI) exhibits long minority-carrier lifetimes and diffusion lengths. We show that slow recombination originates from a spin-split indirect-gap. Large internal electric fields act on spin-orbit-coupled band extrema, shifting band-edges to inequivalent wavevectors, making the fundamental gap indirect. From a description of photoluminescence within the quasiparticle self-consistent GW approximation for MAPI, CdTe, and GaAs, we predict carrier lifetime as a function of light intensity and temperature. At operating conditions we find radiative recombination in MAPI is reduced by a factor of more than 350 compared to direct gap behavior. The indirect gap is retained with dynamic disorder.

Description: III-nitride semiconductors hold tremendous promise for realizing high efficiency photoelectrodes. However, previously reported InGaN photoelectrodes generally exhibit very low photocurrent densities, due to the presence of extensive defects, dislocations, and indium phase separation. Here, we show that In 0.5 Ga 0.5 N nanowires with nearly homogeneous indium distribution can be achieved by plasma-assisted molecular beam epitaxy. Under AM1.5G one sun illumination, the InGaN nanowire photoanode exhibits a photocurrent density of 7.3 mA/cm 2 at 1.2 V ( vs . NHE) in 1M HBr. The incident-photon-to-current efficiency is above 10% at 650 nm, which is significantly higher than previously reported values of metal oxide photoelectrodes.

Description: We study the two-dimensional electron gas at the interface of NdTiO 3 and SrTiO 3 to reveal its nanoscale transport properties. At electron densities approaching 10 15 cm −2 , our terahertz spectroscopy data show conductivity levels that are up to six times larger than those extracted from DC electrical measurements. Moreover, the largest conductivity enhancements are observed in samples intentionally grown with larger defect densities. This is a signature of electron transport over the characteristic length-scales typically probed by electrical measurements being significantly affected by scattering by structural defects introduced during growth, and, a trait of a much larger electron mobility at the nanoscale.

Description: Alloying in the system Cu 2 ZnSnSe 4 –CuInSe 2 –ZnSe (CZTISe) is investigated experimentally and theoretically. The goal is to distinguish single-phase and multi-phase regions within the Cu 2 ZnSnSe 4 -2CuInSe 2 -4ZnSe pseudo-ternary phase diagram. CZTISe thin films are prepared by co-evaporation of the chemical elements and are investigated in real-time during growth using in situ angle dispersive X-ray diffraction. The focus is mainly on thin films along the Cu 2 ZnSnSe 4 –2CuInSe 2 isopleth with small ZnSe addition as well as on films along the Cu 2 ZnSnSe 4 -4ZnSe isopleth with small CuInSe 2 addition. For both cases, ab initio calculations with density-functional theory are performed to estimate the stability of the alloy with respect to the formation of secondary phases. Both in experiment and calculation, we find a surprisingly large single-phase region in the Cu 2 ZnSnSe 4 corner of the pseudo-ternary phase diagram slightly off the Cu 2 ZnSnSe 4 -4ZnSe isopleth. This may help avoiding secondary phase formation under Zn-rich conditions and open up new possibilities for the application of CZTISe thin films in solar cells.

Description: We report the in-plane thermoelectric properties of suspended (Bi 1− x Sb x ) 2 Te 3 nanoplates with x ranging from 0.07 to 0.95 and thicknesses ranging from 9 to 42 nm. The results presented here reveal a trend of increasing p -type behavior with increasing antimony concentration, and a maximum Seebeck coefficient and thermoelectric figure of merit at x ∼ 0.5. We additionally tuned extrinsic doping of the surface using a tetrafluoro-tetracyanoquinodimethane (F 4 -TCNQ) coating. The lattice thermal conductivity is found to be below that for undoped ultrathin Bi 2 Te 3 nanoplates of comparable thickness and in the range of 0.2–0.7 W m −1 K −1 at room temperature.

Description: In recent years, the interest in hybrid organic–inorganic perovskites has increased at a rapid pace due to their tremendous success in the field of thin film solar cells. This area closely ties together fundamental solid state research and device application, as it is necessary to understand the basic material properties to optimize the performances and open up new areas of application. In this regard, the energy levels and their respective alignment with adjacent charge transport layers play a crucial role. Currently, we are lacking a detailed understanding about the electronic structure and are struggling to understand what influences the alignment, how it varies, or how it can be intentionally modified. This research update aims at giving an overview over recent results regarding measurements of the electronic structure of hybrid perovskites using photoelectron spectroscopy to summarize the present status.

Description: Strong exchange bias (EB) in perpendicular direction has been demonstrated in vertically aligned nanocomposite (VAN) (La 0.7 Sr 0.3 MnO 3 ) 1−x : (LaFeO 3 ) x (LSMO:LFO, x = 0.33, 0.5, 0.67) thin films deposited by pulsed laser deposition. Under a moderate magnetic field cooling, an EB field as high as ∼800 Oe is achieved in the VAN film with x = 0.33, suggesting a great potential for its applications in high density memory devices. Such enhanced EB effects in perpendicular direction can be attributed to the high quality epitaxial co-growth of vertically aligned ferromagnetic LSMO and antiferromagnetic LFO phases, and the vertical interface coupling associated with a disordered spin-glass state. The VAN design paves a powerful way for integrating perpendicular EB effect within thin films and provides a new dimension for advanced spintronic devices.

Description: An attempt was made to tailor the magnetostructural transitions over a wide temperature range under the principle of isostructural alloying. A series of wide Curie-temperature windows (CTWs) with a maximal width of 377 K between 69 and 446 K were established in the Mn 1− y Co y NiGe 1− x Si x system. Throughout the CTWs, the magnetic-field-induced metamagnetic behavior and giant magnetocaloric effects are obtained. The (Mn,Co)Ni(Ge,Si) system shows great potential as multifunctional phase-transition materials that work in a wide range covering liquid-nitrogen and above water-boiling temperatures. Moreover, general understanding of isostructural alloying and CTWs constructed in (Mn,Co)Ni(Ge,Si) as well as (Mn,Fe)Ni(Ge,Si) is provided.

Description: We report on a new polar interface state between two band insulators: LaInO 3 and BaSnO 3 , where the sheet conductance enhancement in the interface reaches more than the factor of 10 4 depending on the La doping concentration in BaSnO 3 layer, by monitoring the conductance change before and after the polar interface formation as a function of La doping in BaSnO 3 . By eliminating the possibilities of oxygen vacancy involvement and cation diffusion, we show that the conductance enhancement is due to electronic reconstruction in the interface. Furthermore, we have found that the interfaces between BaSnO 3 and the larger bandgap non-polar perovskites BaHfO 3 and SrZrO 3 did not show such a conductance enhancement. We discuss a model for the interface state where the Fermi level plays a critical role and the conductance enhancement is due to the existence of polarization in the polar perovskite, LaInO 3 .

Description: With molecular beam epitaxy we have grown Cr y (Bi x Sb 1-x ) 2-y Te 3 thin films with homogeneous distribution of Cr dopants and Curie temperature up to 77 K. The films with Cr concentration y ≥ 0.39 are found to be topologically trivial, highly insulating ferromagnets, whose conductivity can be tuned over two orders of magnitude by gate voltage. The ferromagnetic insulators with electrically tunable conductivity can be used to realize the quantum anomalous Hall effect at higher temperature in topological insulator heterostructures and to develop field effect devices for spintronic applications.

Description: The electronic structure of Heusler alloys having mixed magnetic phases, comprising of vicinal anti-ferromagnetic and ferromagnetic orders, is of great significance. We present the results of an electronic structure study on Ni x Cu 1− x MnSb Heusler alloys, using Mn-2p core-level photoemission spectroscopy. Room temperature data in the paramagnetic phase reveal a non-monotonic variation of both electron correlation strength and conduction-band hybridization such that the former enhances while the latter weakens for compositions showing a mixed phase relative to compositions at the phase boundaries to the ordered phases. The results suggest a possible electronic driving force for settling mixed-magnetic phases.

Description: We have grown Mg-doped GaN films with low residual hydrogen concentration using a low-temperature pulsed sputtering deposition (PSD) process. The growth system is inherently hydrogen-free, allowing us to obtain high-purity Mg-doped GaN films with residual hydrogen concentrations below 5 × 10 16 cm −3 , which is the detection limit of secondary ion mass spectroscopy. In the Mg profile, no memory effect or serious dopant diffusion was detected. The as-deposited Mg-doped GaN films showed clear p-type conductivity at room temperature (RT) without thermal activation. The GaN film doped with a low concentration of Mg (7.9 × 10 17 cm −3 ) deposited by PSD showed hole mobilities of 34 and 62 cm 2 V −1 s −1 at RT and 175 K, respectively, which are as high as those of films grown by a state-of-the-art metal-organic chemical vapor deposition apparatus. These results indicate that PSD is a powerful tool for the fabrication of GaN-based vertical power devices.

Description: We review the spin-Seebeck and magnon-electron drag effects in the context of solid-state energy conversion. These phenomena are driven by advective magnon-electron interactions. Heat flow through magnetic materials generates magnetization dynamics, which can strongly affect free electrons within or adjacent to the magnetic material, thereby producing magnetization-dependent (e.g., remnant) electric fields. The relative strength of spin-dependent interactions means that magnon-driven effects can generate significantly larger thermoelectric power factors as compared to classical thermoelectric phenomena. This is a surprising situation in which spin-based effects are larger than purely charge-based effects, potentially enabling new approaches to thermal energy conversion.

Description: Electronic structures and thermoelectric transport properties of α-NaFeO 2 -type d 0 -electron layered complex nitrides AMN 2 (A = Sr or Na; M = Zr, Hf, Nb, Ta) were evaluated using density-functional theory and Boltzmann theory calculations. Despite the layered crystal structure, all materials had three-dimensional electronic structures. Sr(Zr, Hf)N 2 exhibited isotropic electronic transport properties because of the contribution of the Sr 4 d orbitals to the conduction band minimums (CBMs) in addition to that of the Zr 4 d (Hf 5 d ) orbitals. Na(Nb,Ta)N 2 showed weak anisotropic electronic transport properties due to the main contribution of the Nb 4 d (Ta 5 d ) and N 2 p orbitals to the CBMs and no contribution of the Na orbitals.

Description: Materials’ design for high-performance thermoelectric oxides is discussed. Since chemical stability at high temperature in air is a considerable advantage in oxides, we evaluate thermoelectric power factor in the high temperature limit. We show that highly disordered materials can be good thermoelectric materials at high temperatures, and the effects of strong correlation can further enhance the figure of merit by adding thermopower arising from the spin and orbital degrees of freedom. We also discuss the Kelvin formula as a promising expression for strongly correlated materials and show that the calculation based on the Kelvin formula can be directly compared with the cross-layer thermopower of layered materials.

Description: In this study, a series of copper sulfides Cu x S with x spanning from 1.8 to 1.96 was prepared and their crystal structures, elemental valence states, and thermoelectric properties were systematically studied. The valence state of Cu in Cu x S is unchanged as the ratio of Cu/S varies, while the thermoelectric properties are very sensitive to the deficiency of Cu. In addition, the type of sulfur arrangement in the crystal structure also plays an important role on the electrical transports. Finally, the optimum Cu/S atomic ratios in the binary Cu x S system were identified for high power factor and thermoelectric figure of merit.

Description: Disorder in the potential-energy landscape presents a major obstacle to the more rapid development of semiconductor quantum device technologies. We report a large-magnitude source of disorder, beyond commonly considered unintentional background doping or fixed charge in oxide layers: nanoscale strain fields induced by residual stresses in nanopatterned metal gates. Quantitative analysis of synchrotron coherent hard x-ray nanobeam diffraction patterns reveals gate-induced curvature and strains up to 0.03% in a buried Si quantum well within a Si/SiGe heterostructure. Electrode stress presents both challenges to the design of devices and opportunities associated with the lateral manipulation of electronic energy levels.

Description: Thermoelectric modules based on half-Heusler compounds offer a cheap and clean way to create eco-friendly electrical energy from waste heat. Here we study the impact of the period composition on the electrical and thermal properties in non-symmetric superlattices, where the ratio of components varies according to (TiNiSn) n :(HfNiSn) 6−n , and 0 ⩽ n ⩽ 6 unit cells. The thermal conductivity ( κ ) showed a strong dependence on the material content achieving a minimum value for n = 3, whereas the highest value of the figure of merit ZT was achieved for n = 4. The measured κ can be well modeled using non-symmetric strain relaxation applied to the model of the series of thermal resistances.

Description: Here we demonstrate a method to tune a ferroelectric imprint, which is stable in time, based on the coupling between the non-switchable polarization of ZnO and switchable polarization of PbZr x Ti (1−x) O 3 . SrRuO 3 /PbZr x Ti (1−x) O 3 /ZnO/SrRuO 3 heterostructures were grown with different ZnO thicknesses. It is shown that the coercive voltages and ferroelectric imprint vary linearly with the thickness of ZnO. It is also demonstrated that the ferroelectric imprint remains stable with electric field cycling and electric field stress assisted aging.

Description: The main ideas in the theory of thermoelectrics are discussed. We discuss power generation, thermoelectric cooling, transport theory, the Seebeck coefficient, and phonon drag.

Description: In this review, we focus on the celebrated interface between two band insulators, LaAlO 3 and SrTiO 3 , that was found to be conducting, superconducting, and to display a strong spin-orbit coupling. We discuss the formation of the 2-dimensional electron liquid at this interface, the particular electronic structure linked to the carrier confinement, the transport properties, and the signatures of magnetism. We then highlight distinctive characteristics of the superconducting regime, such as the electric field effect control of the carrier density, the unique tunability observed in this system, and the role of the electronic subband structure. Finally we compare the behavior of T c versus 2D doping with the dome-like behavior of the 3D bulk superconductivity observed in doped SrTiO 3 . This comparison reveals surprising differences when the T c behavior is analyzed in terms of the 3D carrier density for the interface and the bulk.

Description: The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT) offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. Carrete et al. , Phys. Rev. X 4 , 011019 (2014)], and experimental researchers generally do not directly use computation to drive their own synthesis efforts. To bridge this practical gap between experimental needs and computational tools, we report an open machine learning-based recommendation engine ( http://thermoelectrics.citrination.com ) for materials researchers that suggests promising new thermoelectric compositions based on pre-screening about 25 000 known materials and also evaluates the feasibility of user-designed compounds. We show this engine can identify interesting chemistries very different from known thermoelectrics. Specifically, we describe the experimental characterization of one example set of compounds derived from our engine, RE 12 Co 5 Bi ( RE = Gd, Er), which exhibits surprising thermoelectric performance given its unprecedentedly high loading with metallic d and f block elements and warrants further investigation as a new thermoelectric material platform. We show that our engine predicts this family of materials to have low thermal and high electrical conductivities, but modest Seebeck coefficient, all of which are confirmed experimentally. We note that the engine also predicts materials that may simultaneously optimize all three properties entering into zT ; we selected RE 12 Co 5 Bi for this study due to its interesting chemical composition and known facile synthesis.

Description: Synthetic minerals and related systems based on Cu–S are attractive thermoelectric (TE) materials because of their environmentally benign characters and high figures of merit at around 700 K. This overview features the current examples including kesterite, binary copper sulfides, tetrahedrite, colusite, and chalcopyrite, with emphasis on their crystal structures and TE properties. This survey highlights the superior electronic properties in the p -type materials as well as the close relationship between crystal structures and thermophysical properties. We discuss the mechanisms of high power factor and low lattice thermal conductivity, approaching higher TE performances for the Cu–S based materials.

Description: Bulk NdNiO 3 and thin films grown along the pseudocubic (001) pc axis display a 1st order metal to insulator transition (MIT) together with a Néel transition at T = 200 K. Here, we show that for NdNiO 3 films deposited on (111) pc NdGaO 3 , the MIT occurs at T = 335 K and the Néel transition at T = 230 K. By comparing transport and magnetic properties of layers grown on substrates with different symmetries and lattice parameters, we demonstrate a particularly large tuning when the epitaxy is realized on (111) pc surfaces. We attribute this effect to the specific lattice matching conditions imposed along this direction when using orthorhombic substrates.

Description: Auxetic-like strain states were generated in self-assembled nanocomposite thin films of (Ba 0.6 Sr 0.4 TiO 3 ) 1− x − (Sm 2 O 3 ) x (BSTO − SmO). A switch from auxetic-like to elastic-like strain behavior was observed for x 〉 0.50, when the SmO switched from being nanopillars in the BSTO matrix to being the matrix with BSTO nanopillars embedded in it. A simple model was adopted to explain how in-plane strain varies with x . At high x (0.75), strongly enhanced ferroelectric properties were obtained compared to pure BSTO films. The nanocomposite method represents a powerful new way to tune the properties of a wide range of strongly correlated metal oxides whose properties are very sensitive to strain.

Description: We have prepared a single crystal of Ti 0.4 V 0.6 O 2 which forms a solid solution crystallizing in the rutile structure at high temperatures and undergoes phase separation due to the spinodal decomposition when cooled to room temperature. The spinodally decomposed crystal consists of a self-assembled, mega stack of alternate Ti- and V-rich layers with an approximate period of 33 nm along the c axis. The unidirectional microstructure causes a large anisotropy in resistivity and a small one in thermal conductivity. A sharp metal–insulator transition as well as a structural transition to a monoclinic structure is observed in the thin V-rich layers.

Description: We investigate the impact of post-treatment on photocatalytic oxidation activity of (111) oriented NaNbO 3 film prepared by pulse laser deposition. Some impurities such as Na 2 Nb 4 O 11 and bigger particles appear in the treated samples. The activity of rhodamine B degradation with N 2 purge increases with the amount of ⋅OH, the sample treated under H 2 /Ar(7%) being the highest activity, followed by under air and untreated one; the opposite trend is observed when the system was without N 2 purge.

Description: BaSnO 3 has recently been identified as a high mobility wide gap semiconductor with significant potential for room temperature oxide electronics. Here, a detailed study of the high pressure oxygen sputter-deposition, microstructure, morphology, and stoichiometry of epitaxial BaSnO 3 on SrTiO 3 (001) and MgO(001) is reported, optimized conditions resulting in single-phase, relaxed, close to stoichiometric films. Most significantly, vacuum annealing is established as a facile route to n -doped BaSnO 3−δ , leading to electron densities above 10 19 cm −3 , 5 mΩ cm resistivities, and room temperature mobility of 20 cm 2 V −1 s −1 in 300-Å-thick films on MgO(001). Mobility limiting factors, and the substantial scope for their improvement, are discussed.

Description: We report a systematic study of ferromagnetic domains in both single-crystal and thin-film specimens of magnetic topological insulators Cr doped (Bi 0.1 Sb 0.9 ) 2 Te 3 using magnetic force microscopy (MFM). The temperature and field dependences of MFM and in situ resistance data are consistent with previous bulk transport and magnetic characterization. Bubble-like ferromagnetic domains were observed in both single crystals and thin films. Significantly, smaller domain size (∼500 nm) with narrower domain wall (∼150 − 300 nm) was observed in thin films of magnetic topological insulators, likely due to vertical confinement effect. These results suggest that thin films are more promising for visualization of chiral edge states.

Description: The ordered Ag nanorod (AgNR) arrays are fabricated through a simple electroless deposition technique using the isolated Si nanowire (SiNW) arrays as the Ag-grown scaffold. The AgNR arrays have the single-crystallized structure and the plasmonic crystal feature. It is found that the formation of the AgNR arrays is strongly dependent on the filling ratio of SiNWs. A mechanism is proposed based on the selective nucleation and the synergistic growth of Ag nanoparticles on the top of the SiNWs. Moreover, the special AgNR arrays grown on the substrate of SiNWs exhibit a detection sensitivity of 10 −15 M for rhodamine 6G molecules, which have the potential application to the highly sensitive surface-enhanced Raman scattering sensors.

Description: An approach for film transfer is demonstrated that makes use of seed layers of nanosheets on arbitrary sacrificial substrates. Epitaxial SrTiO 3 , SrRuO 3 , and BiFeO 3 films were grown on Ca 2 Nb 3 O 10 nanosheet seed layers on phlogopite mica substrates. Cleavage of the mica substrates enabled film transfer to flexible polyethylene terephthalate substrates. Electron backscatter diffraction, X-ray diffraction, and atomic force microscopy confirmed that crystal orientation and film morphology remained intact during transfer. The generic nature of this approach is illustrated by growing films on zinc oxide substrates with a nanosheet seed layer. Film transfer to a flexible substrate was accomplished via acid etching.

Description: We report a detailed analysis of magneto-transport properties of top- and back-gated LaAlO 3 /SrTiO 3 heterostructures. Efficient modulation in magneto-resistance, carrier density, and mobility of the two-dimensional electron liquid present at the interface is achieved by sweeping top and back gate voltages. Analyzing those changes with respect to the carrier density tuning, we observe that the back gate strongly modifies the electron mobility while the top gate mainly varies the carrier density. The evolution of the spin-orbit interaction is also followed as a function of top and back gating.

Description: We demonstrate enhanced hydrogen generation rates at high pH using colloidal cadmium sulphide nanorods decorated with Pt nanoparticles. We introduce a simplified procedure for the decoration and subsequent hydrogen generation, reducing both the number of working steps and the materials costs. Different Pt precursor concentrations were tested to reveal the optimal conditions for the efficient hydrogen evolution. A sharp increase in hydrogen evolution rates was measured at pH 13 and above, a condition at which the surface charge transfer was efficiently mediated by the formation of hydroxyl radicals and further consumption by the sacrificial triethanolamine hole scavenger.

Description: Recently, water-gated organic field-effect transistors (WGOFET) have been intensively studied for their application in the biological field. Surprisingly, a very limited number of conjugated polymers have been reported so far. Here, we systematically explore a series of polythiophene derivatives, presenting different alkyl side chains lengths and orientation, and characterized by various morphologies: comparative evaluation of their performances allows highlighting the critical role played by alkyl side chains, which significantly affects the polymer/water interface capacitance. Reported results provide useful guidelines towards further development of WGOFETs and represent a step forward in the understanding of the polymer/water interface phenomena.

Description: Soft magnetic alloys at the nanoscale level have long generated a vivid interest as candidate materials for technological and biomedical purposes. Consequently, controlling the structure of bimetallic nanoparticles in order to optimize their magnetic properties, such as high magnetization and low coercivity, can significantly boost their potential for related applications. However, traditional synthesis methods stumble upon the long standing challenge of developing true nanoalloys with effective control over morphology and stability against oxidation. Herein, we report on a single-step approach to the gas phase synthesis of soft magnetic bimetallic iron aluminide nanoparticles, using a versatile co-sputter inert gas condensation technique. This method allowed for precise morphological control of the particles; they consisted of an alloy iron aluminide crystalline core (DO 3 phase) and an alumina shell, which reduced inter-particle interactions and also prevented further oxidation and segregation of the bimetallic core. Remarkably, the as-deposited alloy nanoparticles show interesting soft magnetic properties, in that they combine a high saturation magnetization (170 emu/g) and low coercivity (less than 20 Oe) at room temperature. Additional functionality is tenable by modifying the surface of the particles with a polymer, to ensure their good colloidal dispersion in aqueous environments.

Description: Lattice resolved and quantitative compositional characterizations of the microstructure in TiCrAlN wear resistant coatings emerging at elevated temperatures are performed to address the spinodal decomposition into nanometer-sized coherent cubic TiCr- and Al-rich domains. The domains coarsen during annealing and at 1100 °C, the Al-rich domains include a metastable cubic Al(Cr)N phase containing 9 at. % Cr and a stable hexagonal AlN phase containing less than 1 at. % Cr. The cubic and the hexagonal phases form strained semi-coherent interfaces with each other.

Description: We investigate the suitability of an epitaxial CaTiO 3 buffer layer deposited onto (100) Si by reactive molecular-beam epitaxy (MBE) for the epitaxial integration of the colossal magnetoresistive material La 0.7 Sr 0.3 MnO 3 with silicon. The magnetic and electrical properties of La 0.7 Sr 0.3 MnO 3 films deposited by MBE on CaTiO 3 -buffered silicon (CaTiO 3 /Si) are compared with those deposited on SrTiO 3 -buffered silicon (SrTiO 3 /Si). In addition to possessing a higher Curie temperature and a higher metal-to-insulator transition temperature, the electrical resistivity and 1/ f noise level at 300 K are reduced by a factor of two in the heterostructure with the CaTiO 3 buffer layer. These results are relevant to device applications of La 0.7 Sr 0.3 MnO 3 thin films on silicon substrates.

Description: We report optical properties of doped n-type SrSnO 3 and ZnSnO 3 in relation to potential application as transparent conductors. We find that the orthorhombic distortion of the perovskite structure in SrSnO 3 leads to absorption in the visible as the doping level is increased. This arises from interband transitions. We find that strain tuning could modify this absorption, but does not eliminate it. On the other hand, we find that ZnSnO 3 although also having a non-cubic structure, can retain excellent transparency when doped, making it a good candidate transparent conductor.

Description: We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the densities, energy levels, and spatial distributions of zinc/magnesium cation and oxygen vacancies in isostructural, single-phase, non-polar Mg x Zn 1−x O alloys over a wide (0 ≤ x ≤ 0.56) range. Within this wide range, both defect types exhibit strong Mg content-dependent surface segregation and pronounced bulk density minima corresponding to unit cell volume minima, which can inhibit defect formation due to electrostatic repulsion. Mg in ZnO significantly reduces native defect densities and their non-polar surface segregation, both major factors in carrier transport and doping of these oxide semiconductors.

Description: The carrier concentration in the p -type half-Heusler compound Ti 0.3 Zr 0.35 Hf 0.35 CoSb 1− x Sn x was optimized, which is a fundamental approach to enhance the performance of thermoelectric materials. The optimum carrier concentration is reached with a substitution level x = 0.15 of Sn, which yields the maximum power factor, 2.69 × 10 −3 W m −1  K −2 , and the maximum ZT = 0.8. This is an enhancement of about 40% in the power factor and the figure of merit compared to samples with x = 0.2. To achieve low thermal conductivities in half-Heusler compounds, intrinsic phase separation is an important key point. The present work addresses the influence of different preparation procedures on the quality and reproducibility of the samples, leading to the development of a reliable fabrication method.

Description: Materials science research can be both very demanding and extremely rewarding. In this Commentary, in my own research of new electronic and magnetic materials, I give numerous exemplars of the path followed to materials discovery. I also highlight the parallels between my research experiences with the pastime of running. I hope that my thoughts will help guide junior researchers along the often tortuous and exciting path to new materials and that I can teach them to be open minded and persistent about following new lines of discovery. “No-pain, no-gain” applies to many things in life, running and scientific research being just two examples, but I hope in the case of scientific research that I can convince you the gain normally outweighs the pain.

Description: Commercial production of transparent conducting oxide (TCO) polycrystalline films requires high electrical conductivity with minimal degradation in optical transparency. Aqueous solution deposited TCO films would reduce production costs of TCO films but suffer from low electrical mobility, which severely degrades both electrical conductivity and optical transparency in the visible spectrum. Here, we demonstrated that grain boundary modification by ultra-violet laser crystallization (UVLC) of solution deposited aluminium-doped zinc oxide (AZO) nanocrystals results in high Hall mobility, with a corresponding dramatic improvement in AZO electrical conductance. The AZO films after laser irradiation exhibit electrical mobility up to 18.1 cm 2 V −1 s −1 with corresponding electrical resistivity and sheet resistances as low as 1 × 10 −3 Ω cm and 75 Ω/sq, respectively. The high mobility also enabled a high transmittance (T) of 88%-96% at 550 nm for the UVLC films. In addition, HAZE measurement shows AZO film scattering transmittance as low as 1.8%, which is superior over most other solution deposited transparent electrode alternatives such as silver nanowires. Thus, AZO films produced by the UVLC technique have a combined figure of merit for electrical conductivity, optical transparency, and optical HAZE higher than other solution based deposition techniques and comparable to vacuumed based deposition methods.

Description: The structure, transport, thermodynamic properties, x-ray absorption spectra (XAS), and electronic structure of a new barium titanate suboxide, Ba 1+δ Ti 13−δ O 12 ( δ = 0.11), are reported. It is a paramagnetic poor metal with hole carriers dominating the transport. Fermi liquid behavior appears at low temperature. The oxidization state of Ti obtained by the XAS is consistent with the metallic Ti 2+ state. Local density approximation band structure calculations reveal the material is near the Van Hove singularity. The pseudogap behavior in the Ti- d band and the strong hybridization between the Ti- d and O- p orbitals reflect the characteristics of the building blocks of the Ti 13 semi-cluster and the TiO 4 quasi-squares, respectively.

Description: We propose a new method for preparing Heusler alloys on the basis of the electrodeposition. The alloy composition is controllable by the deposition potential. The composition ratio of (Co, Fe) and Sn is inversely proportional to the deposition potential. The effect of deposition potential on alloy composition, surface morphology, crystal structure, and magnetic properties of the samples was investigated. The (Co, Fe) vs. Sn alloy composition displayed an inverse dependence on the deposition potential. According to the magnetic measurement, the obtained Co 2 FeSn composition alloy showed ferromagnetic properties. The coercivity shows the minimum value in the stoichiometric samples.

Description: A Microwave-Induction Heating (MIH) scheme is proposed for the poly(4-vinylphenol) (PVP) gate insulator cross-linking process to replace the traditional oven heating cross-linking process. The cross-linking time is significantly decreased from 1 h to 5 min by heating the metal below the PVP layer using microwave irradiation. The necessary microwave power was substantially reduced to about 50 W by decreasing the chamber pressure. The MIH scheme is a good candidate to replace traditional thermal heating for cross-linking of PVP as the gate insulator for organic thin-film-transistors.

Description: Single crystals of Mott-Hubbard insulator LaVO 3 exhibit spin and orbital ordering along with a structural change below ≈140 K. The occurrence of orbital ordering in epitaxial LaVO 3 films has, however, been little investigated. By temperature-dependent Raman scattering spectroscopy, we probed and evidenced the transition to orbital ordering in epitaxial LaVO 3 film samples fabricated by pulsed-laser deposition. This opens up the possibility to explore the influence of different epitaxial strain (compressive vs . tensile) and of epitaxy-induced distortions of oxygen octahedra on the orbital ordering, in epitaxial perovskite vanadate films.

Description: Metalorganic vapor phase epitaxy of III-V compounds commonly involves arsenic. We study the formation of atomically well-ordered, As-modified Si(100) surfaces and subsequent growth of GaP/Si(100) quasisubstrates in situ with reflection anisotropy spectroscopy. Surface symmetry and chemical composition are measured by low energy electron diffraction and X-ray photoelectron spectroscopy, respectively. A two-step annealing procedure of initially monohydride-terminated, (1 × 2) reconstructed Si(100) in As leads to a predominantly (1 × 2) reconstructed surface. GaP nucleation succeeds analogously to As-free systems and epilayers free of antiphase disorder may be grown subsequently. The GaP sublattice orientation, however, is inverted with respect to GaP growth on monohydride-terminated Si(100).

Description: We report an in situ microbeam grazing incidence X-ray scattering study of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C 8 -BTBT) organic semiconductor thin film deposition by hollow pen writing. Multiple transient phases are observed during the crystallization for substrate temperatures up to ≈93 °C. The layered smectic liquid-crystalline phase of C 8 -BTBT initially forms and preceedes inter-layer ordering, followed by a transient crystalline phase for temperature 〉60 °C, and ultimately the stable phase. Based on these results, we demonstrate a method to produce extremely large grain size and high carrier mobility during high-speed processing. For high writing speed (25 mm/s), mobility up to 3.0 cm 2 /V-s has been observed.

Description: For use in high-magnetic-field coil-based applications, the critical current density ( J c ) of REBa 2 Cu 3 O y (REBCO, where RE = rare earth) coated conductors must be isotropically improved, with respect to the direction of the magnetic field; these improvements must be realized at the operating conditions of these applications. In this study, improvement of the J c for various applied directions of magnetic field was achieved by controlling the morphology of the BaHfO 3 (BHO) nano-rods in a SmBCO film. We fabricated the 3.0 vol. % BHO-doped SmBCO film at a low growth temperature of 720 °C, by using a seed layer technique ( T s = 720 °C film). The low-temperature growth resulted in a morphological change in the BHO nano-rods. In fact, a high number density of (3.1 ± 0.1) × 10 3 μ m −2 of small (diameter: 4 ± 1 nm), discontinuous nano-rods that grew in various directions, was obtained. In J c measurements, the J c of the T s = 720 °C film in all directions of the applied magnetic field was higher than that of the non-doped SmBCO film. The J c min (6.4 MA/cm 2 ) of the former was more than 6 times higher than that (1.0 MA/cm 2 ) of the latter at 40 K, under 3 T. The aforementioned results indicated that the discontinuous BHO nano-rods, which occurred with a high number density, exerted a 3D-like flux pinning at the measurement conditions considered. Moreover, at 4.2 K and under 17 T, a flux pinning force density of 1.6 TN/m 3 was realized; this value was comparable to the highest value recorded, to date.

Description: Transport characteristics of TiN/Ta/TaO x /TiN resistive-switching crossbar devices with amorphous TaO x functional layer have been investigated at cryogenic temperatures. Quasi-DC I - V characteristics at 10 K show a negative differential resistance region followed by a rapid transition to the non-volatile formed state. Accounting for Joule heating, the device temperature at the point of switching was estimated at 150 K. Measurements of transient resistance at low stage temperatures revealed an abrupt drop of resistance delayed by a characteristic incubation time after the leading edge of the voltage pulse. The incubation time was a strong function of applied voltage but did not depend on temperature between 10 K and 100 K. This implies a very low activation energy of the threshold switching process at low temperatures. Both of these observations argue against the involvement of oxygen vacancy motion at the onset of the forming process.

Description: A large remanent polarization close to theoretical value 80 μ C/cm 2 of bulk PbTiO 3 is achieved in epitaxial heterostructures of (120–600)-nm-thick PbTiO 3 films grown by pulsed laser deposition on (001) SrTiO 3 substrate using a 100-nm-thick SrRuO 3 bottom electrode layer. The heterostructures employing a 50-nm-thick electrode exhibit a significantly smaller polarization of ≤60 μ C/cm 2 . A detailed x-ray diffraction analysis of the crystal structure allows for relating this large polarization to electrode-controlled relaxation of epitaxial strain in PbTiO 3 . Based on the observed results, we anticipate that the electrode-promoted strain relaxation can be used to enhance polarization in other epitaxial ferroelectric films.

Description: Computational capability has enabled materials design to evolve from trial-and-error towards more informed methodologies that require large amounts of data. Expert-designed tools and their underlying databases facilitate modern-day high throughput computational methods. Standard data formats and communication standards increase the impact of traditional data, and applying these technologies to a high throughput experimental design provides dense, targeted materials data that are valuable for material discovery. Integrated computational materials engineering requires both experimentally and computationally derived data. Harvesting these comprehensively requires different methods of varying degrees of automation to accommodate variety and volume. Issues of data quality persist independent of type.

Description: Magnetocaloric materials are promising as solid state refrigerants for more efficient and environmentally friendly cooling devices. The highest effects have been observed in materials that exhibit a first-order phase transition. These transformations proceed by nucleation and growth which lead to a hysteresis. Such irreversible processes are undesired since they heat up the material and reduce the efficiency of any cooling application. In this article, we demonstrate an approach to decrease the hysteresis by locally changing the nucleation barrier. We created artificial nucleation sites and analyzed the nucleation and growth processes in their proximity. We use Ni-Mn-Ga, a shape memory alloy that exhibits a martensitic transformation. Epitaxial films serve as a model system, but their high surface-to-volume ratio also allows for a fast heat transfer which is beneficial for a magnetocaloric regenerator geometry. Nanoindentation is used to create a well-defined defect. We quantify the austenite phase fraction in its proximity as a function of temperature which allows us to determine the influence of the defect on the transformation.

Description: Structural and transport properties in the normal and superconducting states are investigated in a Ca 0.8 La 0.2 FeAs 2 single crystal with T c = 27 K, belonging to the newly discovered 112 family of iron based superconductors. The transport critical current density J c for both field directions measured in a focused ion beam patterned microbridge reveals a weakly field dependent and low anisotropic behaviour with a low temperature value as high as J c (B = 0) ∼ 10 5 A/cm 2 . This demonstrates not only bulk superconductivity but also the potential of 112 superconductors towards applications. Interestingly, this superconducting compound undergoes a structural transition below 100 K which is evidenced by temperature-dependent X-ray diffraction measurements. Data analysis of Hall resistance and magnetoresistivity indicate that magnetotransport properties are largely dominated by an electron band, with a change of regime observed in correspondence of the onset of a structural transition. In the low temperature regime, the contribution of a hole band to transport is suggested, possibly playing a role in determining the superconducting state.

Description: Determining the origin of the insulating gap in the monoclinic V O 2 (M1) is a long-standing issue. The difficulty of this study arises from the simultaneous occurrence of structural and electronic transitions upon thermal cycling. Here, we compare the electronic structure of the M1 phase with that of single crystalline insulating V O 2 (A) and V O 2 (B) thin films to better understand the insulating phase of VO 2 . As these A and B phases do not undergo a structural transition upon thermal cycling, we comparatively study the origin of the gap opening in the insulating VO 2 phases. By x-ray absorption and optical spectroscopy, we find that the shift of unoccupied t 2g orbitals away from the Fermi level is a common feature, which plays an important role for the insulating behavior in VO 2 polymorphs. The distinct splitting of the half-filled t 2g orbital is observed only in the M1 phase, widening the bandgap up to ∼0.6 eV. Our approach of comparing all three insulating VO 2 phases provides insight into a better understanding of the electronic structure and the origin of the insulating gap in VO 2 .

Description: Materials innovations enable new technological capabilities and drive major societal advancements but have historically required long and costly development cycles. The Materials Genome Initiative (MGI) aims to greatly reduce this time and cost. In this paper, we focus on data reuse in the MGI and, in particular, discuss the impact of three different computational databases based on density functional theory methods to the research community. We also discuss and provide recommendations on technical aspects of data reuse, outline remaining fundamental challenges, and present an outlook on the future of MGI’s vision of data sharing.

Description: Magnetic interfaces have been identified as promising systems upon which to base next-generation spintronic devices. In these nearly two-dimensional systems, deviations from bulk electronic structure and competition between nearly degenerate magnetic ground states allow the stabilization of widely tunable emergent properties. However, ever smaller length scales pose new challenges which must be overcome in order to understand and control magnetic properties at the atomic level. Using recent examples in oxide heterostructures and topological insulators, we discuss how combining techniques such as neutron scattering, X-ray scattering, X-ray spectroscopy, and transmission electron microscopy enables the probing of magnetism on the Angstrom scale.

Description: Searchable, interactive, databases of material properties, particularly those relating to functional materials (magnetics, thermoelectrics, photovoltaics, etc.) are curiously missing from discussions of machine-learning and other data-driven methods for advancing new materials discovery. Here we discuss the manual aggregation of experimental data from the published literature for the creation of interactive databases that allow the original experimental data as well additional metadata to be visualized in an interactive manner. The databases described involve materials for thermoelectric energy conversion, and for the electrodes of Li-ion batteries. The data can be subject to machine-learning, accelerating the discovery of new materials.

Description: The dynamics of a magnetic domain wall (DW) under a transverse magnetic field H y are investigated in two-dimensional (2D) Co/Ni microstrips, where an interfacial Dzyaloshinskii-Moriya interaction (DMI) exists with DMI vector D lying in + y direction. The DW velocity exhibits asymmetric behavior for ± H y ; that is, the DW velocity becomes faster when H y is applied antiparallel to D . The key experimental results are reproduced in a 2D micromagnetic simulation, which reveals that the interfacial DMI suppresses the periodic change of the average DW angle φ even above the Walker breakdown and that H y changes φ , resulting in a velocity asymmetry. This suggests that the 2D DW motion, despite its microscopic complexity, simply depends on the average angle of the DW and thus can be described using a one-dimensional soliton model. These findings provide insight into the magnetic DW dynamics in 2D systems, which are important for emerging spin-orbitronic applications.

Description: Metal organic chemical vapor deposition of GaAs on standard nominal 300 mm Si(001) wafers was studied. Antiphase boundary (APB) free epitaxial GaAs films as thin as 150 nm were obtained. The APB-free films exhibit an improvement of the room temperature photoluminescence signal with an increase of the intensity of almost a factor 2.5. Hall effect measurements show an electron mobility enhancement from 200 to 2000 cm 2 /V s. The GaAs layers directly grown on industrial platform with no APBs are perfect candidates for being integrated as active layers for nanoelectronic as well as optoelectronic devices in a CMOS environment.

Description: A key element of materials discovery and design is to learn from available data and prior knowledge to guide the next experiments or calculations in order to focus in on materials with targeted properties. We suggest that the tight coupling and feedback between experiments, theory and informatics demands a codesign approach, very reminiscent of computational codesign involving software and hardware in computer science. This requires dealing with a constrained optimization problem in which uncertainties are used to adaptively explore and exploit the predictions of a surrogate model to search the vast high dimensional space where the desired material may be found.

Description: Photoelectrodes based on plasmonic Au semishell (or halfshell) arrays are developed. A colloidal crystal consisting of SiO 2 @TiO 2 core-shell particles is prepared on a TiO 2 -coated transparent electrode. A Au semishell (or halfshell) array is deposited by sputtering or evaporation on the colloidal crystal. An electrode with the semishell (or halfshell) array exhibits negative photopotential shifts and anodic photocurrents under visible light at 500-800 nm wavelengths in an aqueous electrolyte containing an electron donor. In particular, hydroquinone and ethanol are good electron donors. The photocurrents can be explained in terms of plasmon-induced charge separation at the Au-TiO 2 interface.

Description: The requirement for large bulk resistivity in topological insulators has led to the design of complex ternary and quaternary phases with balanced donor and acceptor levels. A common feature of the optimized phases is that they lie close to the p - to n -transition. The tetradymite Bi 2 Te 3− x Se x system exhibits minimum bulk conductance at the ordered composition Bi 2 Te 2 Se. By combining local and integral measurements of the density of states, we find that the point of minimum electrical conductivity at x = 1.0 where carriers change from hole-like to electron-like is characterized by conductivity of the mixed type. Our experimental findings, which are interpreted within the framework of a two-band model for the different carrier types, indicate that the mixed state originates from different types of native defects that strongly compensate at the crossover point.

Description: A series of magnesium vanadates (MgV 2 O 6 , Mg 2 V 2 O 7 , and Mg 3 V 2 O 8 ) were synthesized to investigate the effect of cation concentration on photocatalytic performance. The samples were characterized by X-ray diffraction, field emission-scanning electron microscopy, UV-visible diffuse reflectance spectroscopy, and fluorescence spectroscopy. The photocatalytic O 2 evolution experiments under visible light irradiation showed Mg 2 V 2 O 7 exhibits the best performance, while Mg 3 V 2 O 8 has the lowest activity. The density functional theory calculations indicated that the lowest unoccupied states of Mg 3 V 2 O 8 are the mostly localized by the cation layers. The fluorescence spectra and fluorescence decay curves gave evident performances of excited states of magnesium vanadates and pointed out MgV 2 O 6 has a very short excited electron lift-time. Mg 2 V 2 O 7 performs high photocatalytic activity because of its high electron mobility and long electron life-time.

Description: A process based on reactive gas flow sputtering (GFS) for depositing visible-light active photocatalytic WO 3 films at high deposition rates and with high film quality was successfully demonstrated. The deposition rate for this process was over 10 times higher than that achieved by the conventional sputtering process and the process was highly stable. Furthermore, Pt nanoparticle-loaded WO 3 films deposited by the GFS process exhibited much higher photocatalytic activity than those deposited by conventional sputtering, where the photocatalytic activity was evaluated by the extent of decomposition of CH 3 CHO under visible light irradiation. The decomposition time for 60 ppm of CH 3 CHO was 7.5 times more rapid on the films deposited by the GFS process than on the films deposited by the conventional process. During GFS deposition, there are no high-energy particles bombarding the growing film surface, whereas the bombardment of the surface with high-energy particles is a key feature of conventional sputtering. Hence, the WO 3 films deposited by GFS should be of higher quality, with fewer structural defects, which would lead to a decrease in the number of centers for electron-hole recombination and to the efficient use of photogenerated holes for the decomposition of CH 3 CHO.

Description: The photocatalytic properties of different calcium tantalate nanocomposite photocatalysts with optimized phase composition were studied without the addition of any co-catalysts in the photoreforming of different alcohols including the biomass conversion by-product glycerol, as well as after modification with double-layered NiO x (Ni/NiO) co-catalyst in overall water splitting (OWS). Nanocomposite photocatalyst consisting of cubic α-CaTa 2 O 6 /orthorhombic β-CaTa 2 O 6 coexisting phases always possesses the highest photocatalytic performance. For overall water splitting, a loading of 0.5 wt. % NiO x exhibits the best activities with stable stoichiometric H 2 and O 2 evolution rates.

Description: We investigated the electronic transport properties of epitaxial SnO 2−x thin films on r-plane sapphire substrates. The films were grown by pulsed laser deposition technique and its epitaxial growth direction was [101] and the in-plane alignment was of SnO 2−x [010]// Al 2 O 3 [ 1 2 ̄ 10 ] . When the SnO 2−x films were grown in the oxygen pressure of 30 mTorr, we have found the electron mobility of the 30 nm thick SnO 2−x thin films strongly dependent on the thicknesses of the fully oxidized insulating SnO 2 buffer layer. When the buffer layer thickness increased from 100 nm to 700 nm, the electron mobility of values increased from 23 cm 2 V −1 s −1 to 106 cm 2 V −1 s −1 and the carrier density increased from 9 × 10 17 cm −3 to 3 × 10 18 cm −3 , which we attribute to reduction of large density of dislocations as the buffer layer thickness increases. In addition, we studied the doping dependence of the electron mobility of SnO 2−x thin films grown on top of 500 nm thick insulating SnO 2 buffer layers. The oxygen vacancy doping level was controlled by the oxygen pressure during deposition. As the oxygen pressure increased to 47.5 mTorr, the carrier density was found to decrease to 9.1 × 10 16 cm −3 and the electron mobility values to 13 cm 2 V −1 s −1 , which is consistent with the dislocation limited transport properties. We also checked the conductance change of the SnO 2−x during thermal annealing cycles, demonstrating unusual stability of its oxygen. The correlation between the electronic transport properties and microstructural defects investigated by the transmission electron microscopy was drawn. The excellent oxygen stability and high electron mobility of low carrier density SnO 2−x films demonstrate its potential as a transparent oxide semiconductor.

Description: Metastable phases, such as bcc Co or Ni and hcp Fe or Ni, reportedly possess extraordinary magnetic properties for epitaxial ultra-thin films. To understand phase stability of these epitaxy-oriented phases upon substrate lattices, we calculated novel phase diagrams of Co, Fe, and Ni ultrathin films by considering the chemical free energy, elastic strain energy, and surface energy. Verified by experimental data in the literatures, the stable epitaxy-oriented phases are readily identified from the phase diagrams. The stabilization of these metastable phases is determined by the interplay between orientation-dependent elastic strain energy and surface energy.

Description: A series of anti-perovskites including Sr 3 PbO are recently predicted to be a three-dimensional Dirac material with a small mass gap, which may be a topological crystalline insulator. Here, we report the epitaxial growth of Sr 3 PbO thin films on LaAlO 3 using molecular beam epitaxy. X-ray diffraction indicates (001) growth of Sr 3 PbO, where [110] of Sr 3 PbO matches [100] of LaAlO 3 . Measurements of the Sr 3 PbO films with parylene/Al capping layers reveal a metallic conduction with p -type carrier density of ∼10 20 cm −3 . The successful growth of high quality Sr 3 PbO film is an important step for the exploration of its unique topological properties.

Description: Temperature-dependent strength of Bi-Sb-Te under uniaxial compression is investigated. Bi-Sb-Te samples were produced by three methods: vertical zone-melting, hot extrusion, and spark plasma sintering (SPS). For zone-melted and extruded samples, the brittle-ductile transition occurs over a temperature range of 200-350 °C. In nanostructured samples produced via SPS, the transition is observed in a narrower temperature range of 170-200 °C. At room temperature, the strength of the nanostructured samples is higher than that of zone-melted and extruded samples, but above 300 °C, all samples decrease to roughly the same strength.

Description: Composition-dependent charge transport and temperature-dependent density of state effective mass-dependent Seebeck coefficient were investigated in Bi 2− x Sb x Te 3 ( x = 1.56-1.68) compounds. The compounds were prepared by the spark plasma sintering of high-energy ball-milled powder. High-temperature Hall measurements revealed that the charge transport in the compounds was governed dominantly by phonon scattering and influenced additionally by alloy scattering depending on the amount of Sb. Contrary effects of Sb content on the Seebeck coefficient were discussed in terms of carrier concentration and density of state effective mass, and it was elucidated by temperature-normalized Pisarenko plot for the first time.

Description: Cu 12 Sb 4 S 13 -based tetrahedrites are high-performance thermoelectrics that contain earth-abundant and environmentally friendly elements. At present, the mechanistic understanding of their low lattice thermal conductivity (

Description: We demonstrate crack-free ZnO/GaN distributed Bragg reflectors (DBRs) grown by hybrid plasma-assisted molecular beam epitaxy using the same growth chamber for continuous growth of both ZnO and GaN without exposure to air. This is the first time these ZnO/GaN DBRs have been demonstrated. The Bragg reflectors consisted up to 20 periods as shown with cross-sectional transmission electron microscopy. The maximum achieved reflectance was 77% with a 32 nm wide stopband centered at 500 nm. Growth along both (0001) and (000 1 ̄ ) directions was investigated. Low-temperature growth as well as two-step low/high-temperature deposition was carried out where the latter method improved the DBR reflectance. Samples grown along the (0001) direction yielded a better surface morphology as revealed by scanning electron microscopy and atomic force microscopy. Reciprocal space maps showed that ZnO(000 1 ̄ )/GaN reflectors are relaxed whereas the ZnO(0001)/GaN DBRs are strained. The ability to n-type dope ZnO and GaN makes the ZnO(0001)/GaN DBRs interesting for various optoelectronic cavity structures.

Description: Sputter deposition is a widely used growth technique for a large range of important material systems. Epitaxial films of carbides, nitrides, metals, oxides and more can all be formed during the sputter process which offers the ability to deposit smooth and uniform films from the research level up to an industrial scale. This tunable kinematic deposition process excels in easily adapting for a large range of environments and growth procedures. Despite the vast advantages, there is a significant lack of in situ analysis options during sputtering. In particular, the area of real time atomic layer control is severely deficient. Atomic layer controlled growth of epitaxial thin films and artificially layered superlattices is critical for both understanding their emergent phenomena and engineering novel material systems and devices. Reflection high-energy electron diffraction (RHEED) is one of the most common in situ analysis techniques during thin film deposition that is rarely used during sputtering due to the effect of the strong permanent magnets in magnetron sputter sources on the RHEED electron beam. In this work we have solved this problem and designed a novel way to deter the effect of the magnets for a wide range of growth geometries and demonstrate the ability for the first time to have layer-by-layer control during sputter deposition by in situ RHEED.

Description: We present a detailed study of the reaction kinetics and thermodynamics of the plasma-assisted oxide molecular beam epitaxy of the ternary compound (In x Ga 1− x ) 2 O 3 for 0 ≤ x ≤ 1. We measured the growth rate of the alloy in situ by laser reflectrometry as a function of growth temperature T G for different metal-to-oxygen flux ratios r Me , and nominal In concentrations x nom in the metal flux. We determined ex situ the In and Ga concentrations in the grown film by energy dispersive X-ray spectroscopy. The measured In concentration x shows a strong dependence on the growth parameters T G , r Me , and x nom whereas growth on different co-loaded substrates shows that in the macroscopic regime of ∼ μ m 3 x does neither depend on the detailed layer crystallinity nor on crystal orientation. The data unveil that, in presence of In, Ga incorporation is kinetically limited by Ga 2 O desorption the same way as during Ga 2 O 3 growth. In contrast, In incorporation during ternary growth is thermodynamically suppressed by the presence of Ga due to stronger Ga–O bonds. Our experiments revealed that Ga adatoms decompose/etch the In–O bonds whereas In adatoms do not decompose/etch the Ga–O bonds. This result is supported by our thermochemical calculations. In addition we found that a low T G and/or excessively low r Me kinetically enables In incorporation into (In x Ga 1− x ) 2 O 3 . This study may help growing high-quality ternary compounds (In x Ga 1− x ) 2 O 3 allowing band gap engineering over the range of 2.7–4.7 eV.