Structural, electronic, and optical properties of oxygen defects in Zn3N2.

The structural, electronic, and optical properties of oxygen-defective Zn(3)N(2) were studied by means of density functional theory. The geometry optimization result shows that pure Zn(3)N(2) is cubic in structure, which is in agreement with experiment. Our results indicate that Zn(3)N(2) with nitrogen replaced by oxygen is more stable than that with interstitial oxygen and the substitutional oxygen for nitrogen in defective Zn(3)N(2) is responsible for the n-type conduction character. The possible optical transition mechanisms are discussed.