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, J L F Da Silva, Y F Yan, M M Al-Jassim, S H 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
Volume79
Issue number7
DOIs
Publication statusPublished - 2009

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

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