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First-principles study of native point defects in ZnO
Abstract
The characterization of native point defects in ZnO is still a question of debate. For example, experimental evidence for ZnO with an excess of Zn is inconclusive as to whether the dominant defects are metal interstitials or oxygen vacancies. This information is essential to understand the behavior of the material and to tailor its numerous technological applications. We use the first-principles pseudopotential method to determine the electronic structure, atomic geometry, and formation energy of native point defects in ZnO. Interstitials, vacancies, and antisites in their relevant charge states are considered and the effects of dopants are also discussed. The results show that both the Zn and O vacancies are the relevant defects in ZnO. We also propose a possible transition mechanism and defect center responsible for the experimentally observed green luminescence.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
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Towards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
First-principles theory of ionic diffusion with nondilute carriers
Van der Ven, A., Ceder, G., Asta, M., & Tepesch, P. D. (2001) · Physical Review B · doi:10.1103/physrevb.64.184307 · Cited by 522
Self-citation65 years of ZnO research – old and very recent results
Klingshirn, C., Fallert, J., Zhou, H., Sartor, J., Thiele, C., Maier‐Flaig, F., Schneider, D., & Kalt, H. (2010) · physica status solidi (b) · doi:10.1002/pssb.200983195 · Cited by 406
He, C., Sasaki, T., Usui, H., Shimizu, Y., & Koshizaki, N. (2007) · Journal of Photochemistry and Photobiology A: Chemistry · doi:10.1016/j.jphotochem.2007.04.006 · Cited by 65
Metadata
- Authors
- Kohan, A. F., Ceder, G., Morgan, D., & Van de Walle, C. G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2000-06-01
- Volume
- 61
- Issue
- 22
- Pages
- 15019-15027
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2059603253
- Cited by
- 1,682
- References
- 2
- FWCI
- 19.26
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kohan, A. F., Ceder, G., Morgan, D., & Van de Walle, C. G. (2000). First-principles study of native point defects in ZnO. Physical Review B. https://doi.org/10.1103/physrevb.61.15019
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