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

Author:

Ghaleb A. M., ,Munef R. A.,Mohammed S. F., ,

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.

Publisher

Virtual Company of Physics

Subject

Surfaces, Coatings and Films,Physics and Astronomy (miscellaneous),Electronic, Optical and Magnetic Materials

Reference33 articles.

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