Systematic study of the structural, electronic and optical properties of silicon nanowires

Abstract

In this work we analyzed the structural, electronic, and optical properties of a set of silicon nanowires oriented in different directions, using the density functional theory. Structural optimization was performed in order to relax the atomic coordinates and cell parameters, after which the electronic band structure and density of states were obtained. Simultaneously, we computed the imaginary part of the dielectric function using the elements of the dipolar matrix. Furthermore, we related the transitions between the Van Hove singularities in the density of states with peaks in the absorption spectra, thus identifying relationships among them, which could be used to characterize the density of states by means of the absorption spectrum. The results showed that the electronic and optical properties depend on the diameter and orientation of the nanowires.