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First Principles Study of Structural and Electronic Properties of O<sub>x</sub>S<sub>1</sub><sub>-</sub><sub>x</sub>Zn Ternary Alloy
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Institute of Nono Electronic Engineering, University Malaysia Perlis, Kangar, Malaysia
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Modeling and Simulation Materials Sciences Laboratory, Sidi-Bel-Abbès University, Sidi Bel-Abbes, Algeria
Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 1 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 2 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 3 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 4 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 5 Institute of Nono Electronic Engineering, University Malaysia Perlis, Kangar, Malaysia
- 6 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 7 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
- 8 Modeling and Simulation Materials Sciences Laboratory, Sidi-Bel-Abbès University, Sidi Bel-Abbes, Algeria
- 9 Department of Physics, University of Djillali Liabes, Sidi Bel-Abbes, Algeria
Materials Sciences and Applications·Volume 04 (2013)·Pages 63–69·Published 24 January 2013·DOI10.4236/msa.2013.41008
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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 ana lyze composition effect on lattice constants, bulk modulus, band gap and effective mass of the electron. Using the ap proach of Zunger and coworkers, the microscopic origins of band gap bowing have been detailed and explained. Dis cussions will be given in comparison with results obtained with other available theoretical and experimental results.
KeywordsFP-LMTOAb-InitioApproach of ZungerEffective Mass
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