First Principles Study of Structural and Electronic Properties of OxS1-xZn Ternary Alloy


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.

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M. Ameri, D. Eddine, M. Sebane, K. Boudia, Y. Al-Douri, A. Bentouaf, D. Hachemane, B. Bouhafs and A. Touia, "First Principles Study of Structural and Electronic Properties of OxS1-xZn Ternary Alloy," Materials Sciences and Applications, Vol. 4 No. 1, 2013, pp. 63-69. doi: 10.4236/msa.2013.41008.

Conflicts of Interest

The authors declare no conflicts of interest.


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