The studies on the distribution of single-and multi-vacancies of oxygen in ZnO are helpful in understanding the mechanism of the n-type conductivity of native ZnO material as well as the abilities of the radiation resistance of ZnO.In this paper,we employed the first-principles method based on the density functional theory to determine the formation energies of monovacancy,divacancies and trivacancies of oxygen in bulk ZnO under both O-rich and Zn-rich conditions.The results show that,under both O-rich and ...
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