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

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

272 Sitaatiot (Scopus)
66 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Artikkeli245501
Sivut1-4
Sivumäärä4
JulkaisuPhysical Review Letters
Vuosikerta103
Numero24
DOI - pysyväislinkit
TilaJulkaistu - 11 jouluk. 2009
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Tutkimusalat

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

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