Surface relaxation effects on the properties of porous silicon

Abstract

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.