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

doi:10.1021/jz402165b

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

234 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 2p_z 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 language	English
Pages (from-to)	4182-4187
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	4
Issue number	23
DOIs	https://doi.org/10.1021/jz402165b
State	Published - 5 Dec 2013

Keywords

anatase
band alignment
density functional theory
electronic structure
photoemission
rutile
transitivity

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10.1021/jz402165b

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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.",

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doi = "10.1021/jz402165b",

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AU - Pfeifer, Verena

AU - Erhart, Paul

AU - Li, Shunyi

AU - Rachut, Karsten

AU - Morasch, Jan

AU - Brötz, Joachim

AU - Reckers, Philip

AU - Mayer, Thomas

AU - Rühle, Sven

AU - Zaban, Arie

AU - Mora Seró, Iván

AU - Bisquert, Juan

AU - Jaegermann, Wolfram

AU - Klein, Andreas

PY - 2013/12/5

Y1 - 2013/12/5

N2 - 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.

AB - 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.

KW - anatase

KW - band alignment

KW - density functional theory

KW - electronic structure

KW - photoemission

KW - rutile

KW - transitivity

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Energy band alignment between anatase and rutile TiO₂

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