First Principles Study on the Effects of Cu Doping on the Magnetic Moment and Electronic Properties of V-Doped ZnO

Abstract

The CASTEP program was used to study the effects of Cu on the structure, magnetic moment and electronic properties of V-doped ZnO. The calculated enthalpies showed that the Cu atoms were inclined to stay near the V atoms. Cu neutralized the delocalized electrons in V-doped ZnO. Cu also suppressed the magnetic moments of Zn and O more than those of the V ions. The different amounts of suppression caused the moments to concentrate on the V atoms. The magnetic moments decreased in Cu and V co-doped ZnO. The suppressions of the magnetic moments and concentrations of the Cu atoms were verified with density of states calculations. The states showed that Cu increased the conduction in V-doped ZnO. The calculated spin isospheres showed that Cu improved the concentration of the magnetic moments on the V sites. The improved concentration enhanced the performance of diluted magnetic semiconductors based on V-doped ZnO. These results help in understanding the role of Cu in V-doped ZnO. They also provide a reference for preparing diluted magnetic semiconductors based on V-doped ZnO