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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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Origin of electronic and optical trends in ternary In2O3(ZnO)(n) transparent conducting oxides (n=1,3,5): Hybrid density functional theory calculations |
| DOI: | 10.1103/PhysRevB.79.073105 |
| 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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