The electronic properties of a Σ = 13 32.2° [00•1] tilt grain boundary in ZnO were investigated by using first-principles calculations. Two atomic models for the boundary were considered, one of which contains structural units that were consistent with those observed for this orientation by using electron microscopy. Doping both the grain boundary models with Sb reveals a strong driving force for segregation. Analysis of the electronic densities of states, bond populations and Mulliken charges showed that Sb creates a localized impurity state in the grain boundary and acts as a donor dopant. The resulting charge accumulation at the grain boundary together with the presence of local bonds that were metallic in character, will influence the mechanism for charge transport across the interface.

Electronic Properties of a Grain Boundary in Sb-Doped ZnO. J.M.Carlsson, B.Hellsing, H.S.Domingos, P.D.Bristowe: Journal of Physics - Condensed Matter, 2001, 13[44], 9937-43