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First-principles study of electronic, elastic and optical properties of Zn1-xMgxTe ternary alloys using modified Becke-Johnson potential

Rashid, Muhammad Abid and Abo, Gavin and Ahmad, Shaikh Aftab and Imran, Muhammad and Saeed, Mohammad Alam and Hussain, Fayyaz and M. Noor, Naveed Ahmed (2015) First-principles study of electronic, elastic and optical properties of Zn1-xMgxTe ternary alloys using modified Becke-Johnson potential. Journal of Optoelectronics and Advanced Materials, 17 (5-6). pp. 741-749. ISSN 1454-4164

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Abstract

The electronic, elastic and optical properties of binary ZnTe, MgTe and their ternary Zn1-xMgxTe alloys (0 x 1) in zinc blende phase have been studied using the modified Becke-Johnson (mBJ) potential within the framework of density functional theory (DFT). We employed the special quasi-random structures (SQS) method. Wu-Cohen (WC), PBE for solids (PBEsol) and Perdew-Burke-Ernzerhof (PBE) generalized gradient approximations (GGA) were also used to calculate the exchange-correlation and electronic band gap energies. The calculated band structures show that the crystal is a semiconductor with a direct band gap, and the contribution of Zn-3d and Te-5p are prominent in the density of states (DOS). We have predicted the basic optical properties: dielectric function, refractive index and optical reflectivity. The calculated binary alloy results are in agreement with existing experimental and theoretical values.

Item Type:Article
Uncontrolled Keywords:elastic properties, electronic structure, optical properties
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:55301
Deposited By: Fazli Masari
Deposited On:24 Aug 2016 11:37
Last Modified:15 Feb 2017 15:11

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