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

• Published in: Current applied physics 2023, 55(0), , pp.82-92
• Main Authors: Moussa, Rabah, Djalab, Yacine, Maache, Mostefa, Khenata, Rabah, Bin-Omran, Saad, Rouf, Syed Awais, Iqbal, Muhammad Waqas, Abdiche, Ahmed, Ahmed, Waleed, Manzour, Mumtaz
• Format: Article
• Language: English
• Subjects: Alloys; DFT; Mechanical characteristic; Optoelectronic properties; Wien2k; ZnO1-xTex; 물리학
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2023.09.004

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. Fig. Imaginary parts versus photon energy of ZnO1-xTex alloy. [Display omitted] •Some physical properties of the wurtzite ZnO1-xTex alloy were predicted.•The binary compounds and their ternary alloys are direct band gap semiconductors.•The optical constants n and ε1 of ZnO1-xTex increase with increasing tellurium composition.•The binary compounds and their ternary alloys are mechanically stable.•The optoelectronic and mechanical properties of ZnO1-xTex alloys are studied for the first time.