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

M. RASHID1,* , G. S. ABO2, S. A. AHMAD3, M. IMRAN4, M. A. SAEED5, F. HUSSAIN4, N. A. NOOR6

Affiliation

  1. Department of Physics, COMSATS Institute of Information Technology (CIIT), 44000 Islamabad, Pakistan
  2. Department of Electrical and Computer Engineering and MINT Center, The University of Alabama, Tuscaloosa, AL 35487, USA
  3. Department of Physics Simulation Lab, the Islamia University of Bahawalpur, 63100, Pakistan
  4. Department of Physics, Bahauddin Zakariya University, Multan, Pakistan, 60800
  5. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Skudai-81310, Johor, Malaysia
  6. Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan

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..

Keywords

Ab initio calculations, Electronic structure, Optical properties, Elastic properties.

Submitted at: June 2, 2014
Accepted at: May 7, 2015

Citation

M. RASHID, G. S. ABO, S. A. AHMAD, M. IMRAN, M. A. SAEED, F. HUSSAIN, N. A. NOOR, 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 Vol. 17, Iss. 5-6, pp. 741-749 (2015)