Clustering of N impurities in ZnO

J. Furthmüller, F. Hachenberg, A. Schleife, D. Rogers, F. Hosseini Teherani, F. Bechstedt

Research output: Contribution to journalArticlepeer-review


Ab initio density functional theory and quasiparticle calculations for the incorporation of nitrogen atoms on oxygen sites in ZnO are presented. It is demonstrated that clustering of N atoms is energetically favored over the isolated N 0 substitutional impurity. Tetrahedrons of N 0 give rise to promising quasiparticle band structures with impurity states slightly above the valence band maximum (VBM), which, however, shift to higher energies with increasing negative ionization. The lowest recharging level ε(0/-) tends to a value 0.4 eV above the VBM, which is too deep for anything other than a weak p-doping.

Original languageEnglish (US)
Article number022107
JournalApplied Physics Letters
Issue number2
StatePublished - Jan 9 2012
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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