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Updated: Jul 16, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Structural, electronic, and optical properties of oxygen defects in Zn3N2
1School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China.
Abstract:
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.
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