期刊
PHYSICAL REVIEW LETTERS
卷 103, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.245501
关键词
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资金
- DFG [SFB 595]
- DAAD
- Academy of Finland
- CSC computing facilities in Espoo, Finland
- HHLR Darmstadt as well as FZ Julich
We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybrid-functional method within the density-functional theory (DFT). For In2O3 and SnO2, our results provide strong evidence of shallow donor states at oxygen vacancies. In comparison with the (semi)local exchange-correlation approximations in DFT, the hybrid-functional method strongly lowers the formation energy of the positive charge state and keeps that of the neutral state nearly intact. The trend is analyzed in terms of changes in lattice relaxation energies and in electron energy levels near the band gap. The existence of shallow donor states at oxygen vacancies and the consequent n-type conductivity are in line with experimental findings. The results invalidate some former theoretical interpretations based on standard DFT calculations.
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