Intrinsic-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of,, and ZnO
- 11 December 2009
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 103 (24), 245501
- https://doi.org/10.1103/physrevlett.103.245501
Abstract
We present a comparative study of oxygen vacancies in , , and ZnO based on the hybrid-functional method within the density-functional theory (DFT). For and , 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 -type conductivity are in line with experimental findings. The results invalidate some former theoretical interpretations based on standard DFT calculations.
Keywords
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