Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

Clark, S.J.; Robertson, J.; Lany, S.; Zunger, A.

Abstract

The formation energies of intrinsic defects in ZnO are calculated by a family of screened exchange and hybrid density functionals, which include different fractions of Fock exchange and range separation in the hybrids. All functionals improve on local-density methods and agree remarkably well for formation energies of neutral vacancies but show significant variations for the energy of charge transition levels in the gap. This result highlights that a correct prediction of the band gap by a functional does not guarantee a high accuracy for the defect levels. Hybrid functionals obtain the correct localization of trapped hole states at the Zn vacancy.

Citation

Clark, S., Robertson, J., Lany, S., & Zunger, A. (2010). Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals. Physical review B, 81(11), Article 115311. https://doi.org/10.1103/physrevb.81.115311

• Journal Article Type: Article
• Publication Date: Mar 1, 2010
• Deposit Date: Jan 31, 2012
• Publicly Available Date: Nov 27, 2012
• Journal: Physical Review B
• Print ISSN: 1098-0121
• Electronic ISSN: 1550-235X
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 81
• Issue: 11
• Article Number: 115311
• DOI: https://doi.org/10.1103/physrevb.81.115311