The effect of native vacancy defects on electronic and magnetic properties of ZnO:Mn system

In this paper, the plane wave ultra-soft pseudopotential method was performed to analyze the effect of neutral Zn vacancy (V Zn ) and O vacancy (V O ) on the electronic and magnetic properties of Mn-doped ZnO systems. In a 2 × 2 × 2 ZnO:Mn supercell, the sites of V Zn and V O were set as nearest neighbor, next nearest neighbor and far nearest neighbor relative to Mn site, respectively. The results indicated that V Zn is easier to be produced than V O in the ZnO:Mn system, and both kinds of defects are more likely to be generated in the nearest neighbor of Mn site. Meanwhile, the ZnO:Mn-V Zn system is p-type conductive. The farther the distance between V Zn and Mn, the better the conductivity of the system. Contrary to V Zn , the ZnO:Mn-V O system is n-type conductive. The farther the distance between V O and Mn, the worse the conductivity of the system. Furthermore, the ZnO:Mn systems containing neutral V Zn or V O are both likely to be in antiferromagnetic phase. However, the presence of V Zn will enhance the possibility, while V O will weaken it.