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Moussa Rabah,Djalab Yacine,Maache Mostefa,Khenata Rabah,Bin-Omran Saad,Rouf Syed Awais,Iqbal Muhammad Waqas,Abdiche Ahmed,Ahmed Waleed,Manzour Mumtaz 한국물리학회 2023 Current Applied Physics Vol.55 No.-
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.
Khalid Shah,Khenata Rabah,Ma Yue,Sun Xiaoliang,Gao Meng,Wu Haicheng,Lu Guiwu,Yang Zhenqing 한국물리학회 2020 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.77 No.1
In the present work, we determined the structural, electronic and optical properties of HgSiX2 (X = P, As) chalcopyrite materials by using the density functional theory (DFT). Our calculated results showed alignment with the data drawn from other experimental and theoretical studies. Therefore including the lattice parameters, bulk moduli, band gaps, the total and partial densities of states and the optical properties. The computed band structures and density of states (DOS) disclosed that HgSiP2 and HgSiAs2 are semiconductors materials with energy gaps equal to 0.931 eV and 0.425 eV, respectively. Our findings displace that the Si-3p, P-3p and As-4p atomic orbitals contribute to the density of states. Moreover, a comprehensive analysis of the electronic and the optical properties such as the reflectivity, absorption spectra, and dielectric functions revealed that the HgSiP2 and the HgSiAs2 materials may be beneficial in optoelectronic applications. We hope that the designs and preparations of the HgSiP2 and the HgSiAs2 materials will lead to give new advance strategies and gateways for the explorations of highly efficient optoelectronic devices.