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Energy Band Alignment between Anatase and Rutile TiO2

Pfeifer, Verena and Erhart, Paul and Li, Shunyi and Rachut, Karsten and Morasch, Jan and Brötz, Joachim and Reckers, Philip and Mayer, Thomas and Rühle, Sven and Zaban, Arie and Mora Seró, Iván and Bisquert, Juan and Jaegermann, Wolfram and Klein, Andreas (2013):
Energy Band Alignment between Anatase and Rutile TiO2.
In: The Journal of Physical Chemistry Letters, ACS Publications, pp. 4182-4187, 4, (23), ISSN 1948-7185, [Online-Edition: http://dx.doi.org/10.1021/jz402165b],
[Article]

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.

Item Type: Article
Erschienen: 2013
Creators: Pfeifer, Verena and Erhart, Paul and Li, Shunyi and Rachut, Karsten and Morasch, Jan and Brötz, Joachim and Reckers, Philip and Mayer, Thomas and Rühle, Sven and Zaban, Arie and Mora Seró, Iván and Bisquert, Juan and Jaegermann, Wolfram and Klein, Andreas
Title: Energy Band Alignment between Anatase and Rutile TiO2
Language: English
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.

Journal or Publication Title: The Journal of Physical Chemistry Letters
Volume: 4
Number: 23
Publisher: ACS Publications
Uncontrolled Keywords: rutile, anatase, band alignment, transitivity, electronic structure, photoemission, density functional theory
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Surface Science
11 Department of Materials and Earth Sciences > Material Science > Structure Research
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation > Subproject B7: Polarisation and charging in electrical fatigue ferroelectrics
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 14 Mar 2014 12:32
Official URL: http://dx.doi.org/10.1021/jz402165b
Additional Information:

SFB 595 B7

Identification Number: doi:10.1021/jz402165b
Funders: This work has been supported by the German Science Foundation (DFG) under the collaborative research center SFB595 “ Electrical Fatigue of Functional Materials ”, and the European Commission under FP7 AllOxidePV project “ Novel Composite Oxides by Combinatorial Material Synthesis for Next Generation All-Oxide-Photovoltaics ” , Number 309018., P.E. acknowledges funding from the European Research Council via a Marie Curie Career Integration Grant and the “ Area of Advance - Materials Science ” at Chalmers University of Technology.
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