Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
- Author(s)
- Fumiyasu Oba, Atsushi Togo, Isao Tanaka, Joachim Paier, Georg Kresse
- Abstract
First-principles calculations based on hybrid Hartree-Fock density functionals provide a clear picture of the defect energetics and electronic structure in ZnO. Among the donorlike defects, the oxygen vacancy and hydrogen impurity, which are deep and shallow donors, respectively, are likely to form with a substantial concentration in n-type ZnO. The zinc interstitial and zinc antisite, which are both shallow donors, are energetically much less favorable. A strong preference for the oxygen vacancy and hydrogen impurity over the acceptorlike zinc vacancy is found under oxygen-poor conditions, suggesting that the oxygen vacancy contributes to nonstoichiometry and that hydrogen acts as a donor, both of which are without significant compensation by the zinc vacancy. The present results show consistency with the relevant experimental observations.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Kyoto University, Center for Computational Materials Science, CMS
- Journal
- Physical Review B
- Volume
- 77
- No. of pages
- 6
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.77.245202
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/defect-energetics-in-zno-a-hybrid-hartreefock-density-functional-study(69d7336c-4309-4c2f-9819-a55f4f799c1d).html