First principles calculation of the optical properties of zinc-blende

S, Touama; R, Belghitb; S, Chellf; L, Hamiouda; S, Ghemida; H, Meradjf

المجلة الجزائرية للعلوم
Volume 3, Numéro 6, Pages 16-24
2019-06-03

First Principles Calculation Of The Optical Properties Of Zinc-blende

Authors : S Touama . R Belghitb . S Chellf . L Hamiouda . S Ghemida . H Meradjf .

Abstract

We have presented The structural, electronic and optical properties of Cul—x AgxBry11—y quaternary alloys in the zinc-blend phase have been calculated by using the full potential-linearized augmented planewave method within density functional theory. (DFT). We use both Wu—Cohen and Engel-Vosko generalized gradient approximations of the exchange-correlation energy that are based on the optimization of total energy and corresponding potential, respectively„ We study the effect of composition on lattice constants, bulk modulus, band gap ,optical dielectric constant and refractive index shows a non-linear dependence and. reflectivity, absorption coefficient and energy-loss, The energy band gap Eg(x,y) alloy deviates from a planar behavior displaying a two-dimensional gap bowing in the x — y plane. . In addition, the energy band gap of zinc-blende Cul—x AgxBry11-y quaternary alloys lattice matched to GaAs substrate is investigated. It should be noted that the present work is the first theoretical study of the quaternary alloys of interest.