Walsh, A and Da Silva, JLF and Yan, YF and Al-Jassim, MM and Wei, SH (2009) Origin of electronic and optical trends in ternary In2O3(ZnO)(n) transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations. PHYS REV B , 79 (7) , Article 073105. 10.1103/PhysRevB.79.073105.
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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 In2O3(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 In2O3 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.
|Title:||Origin of electronic and optical trends in ternary In2O3(ZnO)(n) transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations|
|Keywords:||conduction bands, density functional theory, II-VI semiconductors, indium compounds, optical constants, red shift, valence bands, wide band gap semiconductors, zinc compounds, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, THIN-FILMS, SEMICONDUCTORS, IN2O3, ZNO|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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