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Native defects and impurities in Zn3 N2: first-principle studies using gradient-correction approximation

First-principle density-functional calculations were performed to investigate the electronic structures, atomic structures and formation energies for native defects, oxygen impurities and related complexes in Zn3N2. The formation energy calculated shows that the configurations of substitutional O for N and O plus a N vacancy complex (ON(1)–VN(2)) are energetically favorable in both N-rich and Zn-rich growth conditions. The electronic structures demonstrate that N vacancy, substitutional O, and ON(1)–VN(2) complex defective Zn3 N2 are of n-type conduction character.