[1100]/(1102) Twin boundaries in Wurtzite ZnO and Group-III-nitrates

Yanfa Yan, M. M. Al-Jassim, M. F. Chisholm, L. A. Boatner, S. J. Pennycook, M. Oxley

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Abstract

The atomic structure and electronic effects of the [1100]/(1102) twin boundary in ZnO are studied using the combination of high-resolution Z-contrast imaging, first-principles density-functional total-energy calculations, and image simulations. The twin boundary is found to have the head-to-tail polarity configuration, which avoids dangling bonds, leading to a low twin-boundary energy of 0.040 J/m 2. We further find that the same twin boundaries in wurtzite group-III-nitrides adopt the same structure, but the twin-boundary energies, 0.109 J/m 2 in AlN, 0.107 J/m 2 in GaN, and 0.051 J/m 2 in InN, are higher than in ZnO. Investigations of the electronic structure reveal that the twin boundary does not introduce localized energy states in the band gap in either ZnO or the wurtzite group-III-nitrides.

Original languageAmerican English
Article numberArticle No. 041309(R)
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number4
DOIs
StatePublished - Jan 2005

NREL Publication Number

  • NREL/JA-520-37167

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