Origin of electronic and optical trends in ternary In(2)O(3)(ZnO)(n) transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations
Walsh, A., Da Silva, J. L. F., Yan, Y. F., Al-Jassim, M. M. and Wei, S. H., 2009. Origin of electronic and optical trends in ternary In(2)O(3)(ZnO)(n) transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations. Physical Review B, 79 (7), 073105.
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Ternary oxides formed from zinc and indium have demonstrated potential for commercial optoelectronic applications. We present state-of-the-art hybrid density functional theory calculations for Zn-poor and Zn-rich compositions of the crystalline In(2)O(3)(ZnO)(n) compounds. We reveal the origin of the redshift in optical transitions compared to the two component oxides: symmetry forbidden band-edge transitions in In(2)O(3) are overcome on formation of the superlattices, with Zn-O contributions to the top of the valence band. Increasing n results in the localization of the conduction-band minimum on the In-O networks. This enhanced localization explains why Zn-poor compounds (lower n) exhibit optimal conductivity.
|Creators||Walsh, A., Da Silva, J. L. F., Yan, Y. F., Al-Jassim, M. M. and Wei, S. H.|
|Uncontrolled Keywords||wide band, wave basis-set, valence bands, density functional theory, red shift, total-energy calculations, indium compounds, zinc compounds, zno, conduction bands, in2o3, thin-films, semiconductors, optical constants, ii-vi semiconductors, gap semiconductors|
|Departments||Faculty of Science > Chemistry|
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