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Persistent URL http://purl.org/net/epubs/work/36585
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Record Id 36585
Title Point defects in ZnO
Abstract We have investigated intrinsic point defects in ZnO and extended this study to Li, Cu, and Al impurity centres. Atomic and electronic structures as well as defect energies have been obtained for the main oxidation states of all defects using our embedded cluster hybrid quantum mechanical/molecular mechanical approach to the treatment of localised states in ionic solids. With these calculations we were able to explain the nature of a number of experimentally observed phenomena. We show that in zinc excess materials the energetics of zinc interstitial are very similar to those for oxygen vacancy formation. Our results also suggest assignments for a number of bands observed in photoluminescence and other spectroscopic studies of the material.
Organisation CCLRC , CSE , CSE-CCG
Keywords Materials , Chemistry
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Language English (EN)
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Journal Article Faraday Discuss 134 (2006): 267-282. Is in proceedings of: Faraday Discussion 134: Atomic Transport and Defect Phenomena in Solids, Guildford, 10-12 Jul 2006. doi:10.1039/b607406e 2006