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

Aron Walsh, Juarez L.F. Da Silva, Yanfa Yan, M. M. Al-Jassim, Su Huai Wei

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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 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.

Original languageEnglish
Article number073105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number7
DOIs
Publication statusPublished - 2009 Feb 26

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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