Original Research
A first-principles investigation into the electronic characteristics of phase changes in ZnO at high pressures
Y. Benkrima a
M.E. Soudani
b
D. Belfennache
c
H. Bouguettaia
d
A. Souigat a aDepartment of Exact Sciences
ENS Ouargla
Algeria.

bLaboratory of New and Renewable Energy in Arid and Saharan Zones

(LENREZA),Faculty of Mathematics and Matter Sciences, Kasdi Merbah

University 30000 Ouargla, Algeria.

cResearch Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga, 16014 Algiers, Algeria.

dDepartment of Physics, Faculty of Mathematics and Matter Sciences, Kasdi

Merbah University, P.O. Box 511, 30000 Ouargla, Algeria.


Journal of Ovonic Research 2022, 18(6),797-804; https://doi.org/10.15251/JOR.2022.186.797
Submitted:Oct 04, 2022
Accepted:Dec 06, 2022
Published:Dec 20, 2022
+
Cite This Article
Y. Benkrima a ,M.E. Soudani ,D. Belfennache ,H. Bouguettaia ,A. Souigat a aDepartment of Exact Sciences ,ENS Ouargla ,Algeria. . (2022). Journal of Ovonic Research. A first-principles investigation into the electronic characteristics of phase changes in ZnO at high pressures, 18(6), ,797-804. https://doi.org/10.15251/JOR.2022.186.797
Abstract

The current study focuses on the effect of pressure on zinc oxide, ZnO, which is considered an essential element in several fields. In this research, the method of calculation has been used from the commencement to find the ZnO compound's structural and electrical characteristics at various pressure levels. It is found that the obtained results related to the crystal structure of the compound with phase (B4) Wurtzite agree well with previous theoretical and experimental findings. In addition, the electronic properties showed that ZnO has a direct gap of 0.68 eV, and the density of states showed that the3d position of the zinc atom significantly contributed to building the density of the electronic states of the compound, followed by the P-terminal of the oxygen atom. As it became clear to us that changing the pressure applied to the oxide ZnO increases the value of its energy gap, while the pressure value of 13.38 GPa is the crystal transition point from phase (B4)

to (B1).

©2026 by the authors. Submitted for possible open access publication under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
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