[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

Research output: Contribution to journalArticlepeer-review

24 Scopus Citations


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
Issue number4
StatePublished - Jan 2005

NREL Publication Number

  • NREL/JA-520-37167


Dive into the research topics of '[1100]/(1102) Twin boundaries in Wurtzite ZnO and Group-III-nitrates'. Together they form a unique fingerprint.

Cite this