An investigation using DFT methods on the electronic and optical properties, and mechanical behavior of the wurtzite ZnO1-xTex ternary alloy

Moussa; Rabah; Djalab; Yacine; Maache; Mostefa; Khenata; Rabah; Bin-Omran; Saad; Rouf; Syed Awais; Iqbal; Muhammad Waqas; Abdiche; Ahmed; Ahmed; Waleed; Manzour; Mumtaz

doi:10.1016/j.cap.2023.09.004

Article

Curr. Appl. Phys. 2023; 55(): 82-92

Published online November 30, 2023 https://doi.org/10.1016/j.cap.2023.09.004

An investigation using DFT methods on the electronic and optical properties, and mechanical behavior of the wurtzite ZnO1-xTex ternary alloy

Moussa, Rabah; Djalab, Yacine; Maache, Mostefa; Khenata, Rabah; Bin-Omran, Saad; Rouf, Syed Awais; Iqbal, Muhammad Waqas; Abdiche, Ahmed; Ahmed, Waleed; Manzour, Mumtaz

Physics Department, Physico-Chemistry of Materials and Environment Laboratory, Ziane Achour University of Djelfa, BP 3117, Algeria; Physics Department, FECS, Ziane Achour University, Djelfa, 17000, Algeria; Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria; Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Department of Physics, Division of Science and Technology, University of Education, Lahore, Pakistan; Department of Physics, Riphah International University, Punjab, Lahore, 54000, Pakistan; Department of Electrical Engineering. University Ibn Khaldoun of Tiaret, Algeria; Mechanical Department, College of Engineering, UAE University, Al Ain, United Arab Emirates; Institute of Informatics, Slovak Academy of Science, Dubravska Cesta 9, Bratislava, 845 07, Slovakia

Correspondence to:R. Moussa; Physics Department, Physico-Chemistry of Materials and Environment Laboratory, Ziane Achour University of Djelfa, BP 3117, Algeria; email: moussa.rabah@univ-djelefa.dz; R. Khenata; Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria; email: rabah_khenata@univ-mascara.dz

Abstract

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Abstract

The wurtzite structure of the ZnO1-xTex ternary alloy was analyzed through the utilization of density functional theory (DFT) within the WIEN2k code. This investigation examines its structural, electronic, optical, and elastic properties. The results have indicated a nonlinear variation in the lattice constants of the alloy mixture. Moreover, the direct bandgap energies of the materials, including the binary mixtures ZnO and ZnTe, as well as their ordered alloy counterparts (ZnO0.75Te0.25, ZnO0.5Te0.5, and ZnO0.25Te0.75), substantiate the semiconducting characteristics of these compounds. The densities of the states (DOS) for ZnO and ZnTe binary compounds and ZnO0.75Te0.25 ternary alloy are chosen as prototypes. The reflectivity and absorption coefficients versus photon energy and the real and imaginary components concerning the refractive index are estimated at ternary alloys and their binary constituents. The ductile and brittleness nature of alloys are transformed with the composition, and they have strong ionic bonding. © 2023 Korean Physical Society

Keywords: Alloys, DFT, Mechanical characteristic, Optoelectronic properties, Wien2k, ZnO_1-xTe_x