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An interfacial complex in ZnO and its influence on charge transport
Johan M Carlsson1, Helder S Domingos, Paul D Bristowe
1Experimental Physics, School of Physics and Engineering Physics, Chalmers University of Technology and Göteborg University, SE-412 96 Gothenburg, Sweden.
Abstract:
The segregation of native defects and Bi impurities to a high-angle grain boundary in ZnO is studied by first-principles calculations. It is found that the presence of Bi(Zn) increases the concentration of native defects of acceptor type in the grain boundary. This leads to the formation of a Bi(Zn)+V(Zn)+O(i) interfacial complex under O-rich conditions and exhibits a localized acceptor state. This state, which is different from that of the isolated impurity, gives the grain boundary p-type character and when embedded between n-type ZnO grains is consistent with the double Schottky barrier model for Bi-doped ZnO varistors.