First Principles Study of Structural and Electronic Properties of O_xS_1-xZn Ternary Alloy

Mohammed Ameri, Daho Salah Eddine, Mokhtar Sebane, Keltouma Boudia, Yarub Al-Douri, Ali Bentouaf, Djelloul Hachemane, Bachir Bouhafs, Amina Touia

Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria.
Institute of Nono Electronic Engineering, University Malaysia Perlis, Kangar, Malaysia.
Modeling and Simulation Materials Sciences Laboratory, Sidi-Bel-Abbès University, Sidi Bel-Abbes, Algeria.

DOI: 10.4236/msa.2013.41008                

Abstract

We perform self-consistent ab-initio calculations to study the structural and electronic properties of zinc blende ZnS, ZnO and their alloy. The full-potential muffin-tin orbitals (FP-LMTO) method was employed within density functional theory (DFT) based on local density Approximation (LDA), and generalized gradient approximation (GGA). We analyze composition effect on lattice constants, bulk modulus, band gap and effective mass of the electron. Using the approach of Zunger and coworkers, the microscopic origins of band gap bowing have been detailed and explained. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.

Keywords

FP-LMTO; Ab-Initio; Approach of Zunger; Effective Mass

Conflicts of Interest

The authors declare no conflicts of interest.

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