First principles study the effect of Zn doped MgO on the energy band gap using GGA approximation

Abstract

The structural, electronic, and optical properties were investigated by performing firstprinciples calculations within the framework of density functional theory (DFT) for zincsaturated magnesium oxide (ZnxMg1−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 ZnxMg1−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 ZnxMg1−x O compared to pure MgO. In addition, this information could provide a direction in the fabrication of a good photo catalyst material.