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Volume 134, 2007
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Point defects in ZnO

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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.

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The article was received on 25 May 2006, accepted on 30 May 2006 and first published on 25 Aug 2006

Article type: Paper
DOI: 10.1039/B607406E
Citation: Faraday Discuss., 2007,134, 267-282
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    Point defects in ZnO

    A. A. Sokol, S. A. French, S. T. Bromley, C. R. A. Catlow, H. J. J. van Dam and P. Sherwood, Faraday Discuss., 2007, 134, 267
    DOI: 10.1039/B607406E

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