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aDepartment of physics, college of science, University of Kirkuk, Iraq
bDepartment of Electricity, Technical Institute of Kirkuk, Iraq
Journal of Ovonic Research 2022, 18(1),11-20; https://doi.org/10.15251/JOR.2022.181.11
The structural, electronic, and optical properties were investigated by performing first - principles calculations within the framework of density functional theory (DFT) for zinc- saturated magnesium oxide (Znx Mg1-x O) with different concentrations of Zn (x = 0, 0.125, 0.375 and 0.5). The crystal structure used in this calculation was the cubic MgO with a space group of Fm-3m with a 2x1x1 supercell. An increase in the zinc concentration increased the lattice parameters of Znx Mg1-x O and reduced the band gap of the material. The absorption function and refractive index were improved with increasing doping concentration of Zn in the Znx Mg1-x O compared to pure MgO. In addition, this information could provide a direction in the fabrication of a good photo catalyst material.
