The Delocalized Nature of Holes in (Ga, N) Cluster-Doped ZnO

Muhammad N. Huda, Yanfa Yan, Mowafak M. Al-Jassim

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8 Scopus Citations


A spin-polarized density-functional theory study is presented here, revealing that a single hole state created by (Ga, N) cluster doping in ZnO contains the contributions from all of the N atoms in the cluster. This is in contrast to the situation where N atoms alone are doped into ZnO, and have a highly localized hole state centered around the dopant N atoms. Hence, this study shows that an enhanced delocalized hole state can be obtained if an appropriate electronic environment is provided.

Original languageAmerican English
Article numberArticle No. 415503
Number of pages6
JournalJournal of Physics Condensed Matter
Issue number41
StatePublished - 17 Oct 2012

NREL Publication Number

  • NREL/JA-520-46480


  • basic sciences
  • materials science


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