Energy band alignment between anatase and rutile TiO2

Verena Pfeifer, Paul Erhart, Shunyi Li, Karsten Rachut, Jan Morasch, Joachim Brötz, Philip Reckers, Thomas Mayer, Sven Rühle, Arie Zaban, Iván Mora Seró, Juan Bisquert, Wolfram Jaegermann, Andreas Klein

Research output: Contribution to journalArticlepeer-review

221 Scopus citations

Abstract

Using photoelectron spectroscopy, the interface formation of anatase and rutile TiO2 with RuO2 and tin-doped indium oxide (ITO) is studied. It is consistently found that the valence band maximum of rutile is 0.7 ± 0.1 eV above that of anatase. The alignment is confirmed by electronic structure calculations, which further show that the alignment is related to the splitting of the energy bands formed by the O 2pz lone-pair orbitals. The alignment can explain the different electron concentrations in doped anatase and rutile and the enhanced photocatalytic activity of mixed phase particles.

Original languageEnglish
Pages (from-to)4182-4187
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume4
Issue number23
DOIs
StatePublished - 5 Dec 2013

Keywords

  • anatase
  • band alignment
  • density functional theory
  • electronic structure
  • photoemission
  • rutile
  • transitivity

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