ISSN:
1089-7550
Source:
AIP Digital Archive
Topics:
Physics
Notes:
In this article, surface relaxation and its effects on the electronic and structural properties of porous silicon are studied by using the total-energy pseudopotential formalism within the density-functional theory. Our model is based on a 32-atom supercell, where columns of atoms are removed and saturated with hydrogen atoms. Samples with 4.4%, 13.6%, 16.8%, 28.9%, and 41.3% porosity are analyzed in detail. The results show a clear expansion of the system along the pore direction as the porosity increases. Moreover, this expansion is very sensitive to the hydrogen-atom concentration and a linear dependence is observed. The dependence of the band gap and the effective mass on the porosity are also analyzed. Here, the hydrogen-atom number and pore shapes are observed to play a fundamental role. © 2002 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1446658
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