Electron and hole stability in GaN and ZnO

Aron Walsh, C. Richard A. Catlow, Martina Miskufova, Alexey A. Sokol

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.

Original languageEnglish
Article number334217
JournalJournal of Physics Condensed Matter
Issue number33
StatePublished - 24 Aug 2011


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