Open AccessFirst principles study the effect of Zn doped MgO on the energy band gap using GGA approximation
Author(s) -
Adib Ghaleb,
R. A. Munef,
S. F. Mohammed
Publication year - 2022
Publication title -
journal of ovonic research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.361
H-Index - 12
eISSN - 1842-2403
pISSN - 1584-9953
DOI - 10.15251/jor.2022.181.11
Subject(s) - band gap , density functional theory , doping , materials science , supercell , zinc , magnesium , crystal structure , refractive index , electronic band structure , lattice constant , electronic structure , condensed matter physics , inorganic chemistry , computational chemistry , chemistry , crystallography , optoelectronics , optics , metallurgy , physics , thunderstorm , meteorology , diffraction
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.