| Abstract
| - The structural, electronic, and optical properties of oxygen-defective Zn3N2 were studied by means of densityfunctional theory. The geometry optimization result shows that pure Zn3N2 is cubic in structure, which is inagreement with experiment. Our results indicate that Zn3N2 with nitrogen replaced by oxygen is more stablethan that with interstitial oxygen and the substitutional oxygen for nitrogen in defective Zn3N2 is responsiblefor the n-type conduction character. The possible optical transition mechanisms are discussed.
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