Density of State Calculations for Tl3SbS3 and SbTeI

Smail Kouidri

doi:10.4172/2169-0022.1000443

Abstract

Based on the full-potential linearized augmented plane waves method (FL-LAPW) with local density approximation (LDA), the partials and totals densities of state of Tl3SbS3 and SbT eI are calculated in order to find the semiconductor character via direct or indirect gap. Tl3SbS3 and SbTeI present the most important candidates of the antimony chalcogenides family. Their densities of states curves bring out characteristic features in the valence band a core like peak, at environ 13.00 eV below the valence band maximum, originating mainly from S 3s and I 5s states respectively, and a three-peak structure at the top of the valence band from S 3p and I 5p states hybridized with Sb 5p and Te 5p states. Our results give a good agreement with other theoretical calculations and experimental data.

Highlights

It has become possible to compute with a great accuracy an important number of electronic structure materials from rst-principal calculations
Tl3SbS3 crystallize in rhombohedra structure of R3m space group where Sb presents an environment of six atoms of S three at shorter distances, 2.43115A°, and another three at longer distances, 3.03026A°
The calculation is based on the local density approximation (LDA) for exchange correlation potential which permitted us to obtain good densities of state for Tl3SbS3 and SbT eI

Summary

Introduction

It has become possible to compute with a great accuracy an important number of electronic structure materials from rst-principal calculations. It's present a semiconductor character with an indirect gap and monoclinic structure crystallization of P-1 space group Their calculated energy gaps are in ranging application of optoelectronics [4-9]. Study their properties was necessary to find a technique based on numerical simulation. Among these techniques we find the ab-initio, empirical and the semi empirical methods that became today a tool for the most complex electronic and structural property count All these methods are based on a minimization of the total energy system. We will use an ab-initio method because it plays an essential role in determination of the electronic structure These methods do a rigorous resolution of the standard Schrodinger equation (SE) while calculating all integral of recovery (the integral will be evaluated rigorously and all electrons are, in principle, taken in account) [10,11].

Method of Calculations

Conclusion