2021   04   en   p.65-68 S.S. Huseynova,
First-principles study of intrinsic point defects and Cu doped in ZnO


This article presents ab initio calculations of the electronic and magnetic properties of copper-doped ZnO supercells. In hexagonal structures of the wurtzite type based on ZnO, changes in the density of electronic states in the presence of point defects in zinc or oxygen atoms are considered. Within the framework of the density functional theory, using various pseudopotentials, the magnetic moments and band gap is calculated for doping with a Cu structure with ZnO and for different charge states of defects.

Keywords: ZnO, ab initio calculations, density functional theory, point defect, Cu-doped
PACS: 31.15.E−, 71.15.Mb, 73.20.At


Received: 16.11.2021


Institute of Physics of ANAS, H. Javid ave.,131, AZ1143 Baku, Azerbaijan

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