The properties of two Σ = 7 [00•1] twist grain boundaries in ZnO were investigated by using ab initio plane wave pseudopotential density functional theory. The calculations confirmed the stability of the atomic models and enable a comparison between two energetically similar boundaries which exhibited bond stretching and bending. It was shown that shallow states exist as a consequence of the distortions in the grain boundaries, but no deep states. One of the boundaries was doped with a substitutional Sb impurity and it was seen that electron localization took place in the form of a weak Sb-metal host bond across the interface raising the possibility of further stabilization of the boundary.

Electronic Structure of Twist Grain-Boundaries in ZnO and the Effect of Sb Doping. Domingos, H.S., Bristowe, P.D.: Computational Materials Science, 2001, 22[1-2], 38-43