Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO

Péter Ágoston, Karsten Albe, Risto M. Nieminen, Martti Puska

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272 Citations (Scopus)
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Abstract

We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybrid-functional method within the density-functional theory (DFT). For In2O3 and SnO2, our results provide strong evidence of shallow donor states at oxygen vacancies. In comparison with the (semi)local exchange-correlation approximations in DFT, the hybrid-functional method strongly lowers the formation energy of the positive charge state and keeps that of the neutral state nearly intact. The trend is analyzed in terms of changes in lattice relaxation energies and in electron energy levels near the band gap. The existence of shallow donor states at oxygen vacancies and the consequent n-type conductivity are in line with experimental findings. The results invalidate some former theoretical interpretations based on standard DFT calculations.
Original languageEnglish
Article number245501
Pages (from-to)1-4
Number of pages4
JournalPhysical Review Letters
Volume103
Issue number24
DOIs
Publication statusPublished - 11 Dec 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • hybrid-functional scheme
  • native defects
  • n-type doping
  • transparent conducting oxides

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