The atomic structure and electronic effects of the [1¯1▪0]/(11▪2) twin boundary were studied by using a combination of high-resolution Z-contrast imaging, first-principles density-functional total-energy calculations and image simulations. The twin boundary was found to have a head-to-tail polarity configuration, which avoided dangling bonds, leading to a low twin-boundary energy of 0.040J/m2. Investigations of the electronic structure revealed that the twin boundary did not introduce localized energy states into the band-gap.

[1¯100]/(1102) Twin Boundaries in Wurtzite ZnO and Group-III Nitrides. Yan, Y., Al-Jassim, M.M., Chisholm, M.F., Boatner, L.A., Pennycook, S.J., Oxley, M.: Physical Review B, 2005, 71[4], 041309