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

Adib Ghaleb | Zendy; R. A. Munef | Zendy; S. F. Mohammed | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

First 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 , refractive index , crystal structure , electronic band structure , lattice constant , fabrication , electronic structure , inorganic chemistry , condensed matter physics , computational chemistry , chemistry , optoelectronics , optics , crystallography , metallurgy , physics , thunderstorm , meteorology , diffraction , medicine , alternative medicine , pathology

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research