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Oxygen vacancies in ZnO
Abstract
The electronic properties of ZnO have traditionally been explained by invoking intrinsic defects. In particular, the frequently observed unintentional n-type conductivity has often been attributed to oxygen vacancies. We report first-principles calculations showing that the oxygen vacancy VO is not a shallow donor, but has a deep ε(2+∕0) level at ∼1.0eV below the conduction band. The negative-U behavior that causes the 1+charge state to be unstable is associated with large local lattice relaxations. We present a detailed configuration coordinate diagram, which allows us to provide a detailed interpretation of recently reported ODEPR (optically detected electron paramagnetic resonance) measurements [L. S. Vlasenko and G. D. Watkins, Phys. Rev. B 71, 125210 (2005)].
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Epsilon-near-zero Al-doped ZnO for ultrafast switching at telecom wavelengths
Kinsey, N., DeVault, C., Kim, J., Ferrera, M., Shalaev, V. M., & Boltasseva, A. (2015) · Optica · doi:10.1364/optica.2.000616 · Cited by 380
Metadata
- Authors
- Janotti, A., & Van de Walle, C. G.
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 2005-09-19
- Volume
- 87
- Issue
- 12
- Pages
- 122102
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W1966189370
- Cited by
- 1,184
- References
- 2
- FWCI
- 16.73
- Type
- journal article
- Language
- en
- Open access
- closed
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