Open AccessElectronic Properties of Doped Wurtzite ZnO: Density Functional Theory
Author(s) -
Jamal A. Talla
Publication year - 2020
Publication title -
ukrainian journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.213
H-Index - 17
eISSN - 2071-0194
pISSN - 2071-0186
DOI - 10.15407/ujpe65.3.268
Subject(s) - wurtzite crystal structure , density functional theory , materials science , band gap , doping , condensed matter physics , nitrogen , electronic structure , wide bandgap semiconductor , optoelectronics , zinc , computational chemistry , physics , chemistry , quantum mechanics , metallurgy
We implemented the density functional theory to inspect the electronic properties of pristine and nitrogen-doped wurtzite ZnO. We use the Hubbard U (DFT + Ud + Up) method to correct any underestimation in the band gap. The obtained band gap is consistent with previous experimental results. Here, we consider four different configurations of nitrogen-doped ZnO. We have found that the band gap values for ZnO are sensitive to the nitrogen concentration.