Origin of the different photoactivity of N-doped anatase and rutile TiO2

Cristiana Di Valentin, Gianfranco Pacchioni, Annabella Selloni

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542 Scopus citations


We have investigated the origin of the experimentally observed change in photoactivity of anatase and rutile TiO2 induced by substitutional N-doping using state-of-the-art density functional theory calculations. Our results show that in both polymorphs N 2p localized states just above the top of the O 2p valence are present. In anatase these states cause a redshift of the absorption band edge towards the visible region. In rutile, instead, this effect is offset by the concomitant N-induced contraction of the O 2p band, resulting in an overall increase of the optical transition energy. Experimental trends are well described by these results.

Original languageEnglish (US)
Article number085116
Pages (from-to)085116-1-085116-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
StatePublished - Aug 2004

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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