Structural,chemical bonding and optoelectronic properties of Mg doped zinc chalcogenides: A first principles study |
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| Affiliation: | 1. Department of Physics G. D. C. Darra Adam Khel, F. R. Kohat, KPK, Pakistan;2. Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar, Pakistan;3. LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, 29000 Mascara, Algeria;4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;1. Department of Physics, College of science, University of Basrah, Basrah, Iraq;2. School of Physics, Universiti Sains Malaysia, 11800 Pulau Penang, Malaysia |
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| Abstract: | A first-principal technique is employed to investigate the concentration dependence of the structural, electronic band structure, optical and chemical bonding properties of Zn1?xMgxS, Zn1?xMgxSe and Zn1?xMgxTe alloys. Structural parameters such as lattice constants and bulk moduli are found to vary non-linearly with changing concentration x and deviating from Vegard?s law. Parent binaries as well as ternary alloys have a direct band gap (Γ–Γ) which increases non-linearly with increment in concentration. Chemical bonding nature changes from strong covalency to partial ionic character in increasing Mg-contents. The direct band gap and high optical activity in visible and ultraviolet range reveal the implication of these alloys in the optoelectronic devices applications. |
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| Keywords: | Magnesium Chalcogenides FP-LAPW Band structure Optical properties |
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