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 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.