Intrinsic Defects in Zn0 Calculated by Screened Exchange and Hybrid Density Functionals

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

Research output: Contribution to journalArticlepeer-review

244 Scopus Citations

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.

Original languageAmerican English
Article number115311
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number11
DOIs
StatePublished - 10 Mar 2010

NREL Publication Number

  • NREL/JA-2A0-47816

Keywords

  • Fock exchange
  • hybrid density
  • Zn vacancy

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