A first-principles investigation into the electronic characteristics of phase changes in ZnO at high pressures

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).