Ab Initio Calculations of Electronic Properties of Si x Sn 1- x Using Becke-Johnson Modified Method

Abstract

First-principles calculations have been used to investigate the electronic properties of the ternary alloy SixSn1-x using full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT).The energy bands along high symmetry directions, the density of states and valence charge density distributions cut through various planes are presented. The first principles band structure calculations reported here were carried out using Becke-Johnson Modified method. This exchange potential provides significantly improved results. The virtual crystal approximation (VCA) was adopted to model the alloy. The SixSn1-x binary alloy shows the direct band gap for appropriate composition of Si and Sn and analysis suggests also pseudo-direct band gaps. The results have been discussed in terms of previously existing experimental and theoretical data.