Dual Nature of Acceptors in GaN and ZnO: The Curious Case of the Shallow MgGa Deep State

Stephan Lany, Alex Zunger

Research output: Contribution to journalArticlepeer-review

105 Scopus Citations

Abstract

Employing a Koopmans corrected density functional method, we find that the metal-site acceptors Mg, Be, and Zn in GaN and Li in ZnO bind holes in deep levels that are largely localized at single anion ligand atoms. In addition to this deep ground state (DGS), we observe an effective-masslike delocalized state that can exist as a short lived shallow transient state (STS). The Mg dopant in GaN represents the unique case where the ionization energy of the localized deep level exceeds only slightly that of the shallow effective-mass acceptor, which explains why Mg works so exceptionally well as an acceptor dopant.

Original languageAmerican English
Article numberArticle No. 142114
Number of pages3
JournalApplied Physics Letters
Volume96
Issue number14
DOIs
StatePublished - 2010

NREL Publication Number

  • NREL/JA-2A0-47905

Keywords

  • density functional theory (DFT)

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