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

Bar-Ilan University

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

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

ASJC Scopus subject areas

General Materials Science
Physical and Theoretical Chemistry

Access to Document

10.1021/jz402165b

Cite this

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title = "Energy band alignment between anatase and rutile TiO2",

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.",

keywords = "anatase, band alignment, density functional theory, electronic structure, photoemission, rutile, transitivity",

author = "Verena Pfeifer and Paul Erhart and Shunyi Li and Karsten Rachut and Jan Morasch and Joachim Br{\"o}tz and Philip Reckers and Thomas Mayer and Sven R{\"u}hle and Arie Zaban and \{Mora Ser{\'o}\}, Iv{\'a}n and Juan Bisquert and Wolfram Jaegermann and Andreas Klein",

year = "2013",

month = dec,

day = "5",

doi = "10.1021/jz402165b",

language = "الإنجليزيّة",

volume = "4",

pages = "4182--4187",

journal = "Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Energy band alignment between anatase and rutile TiO2

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

UR - https://www.scopus.com/pages/publications/84890399333

U2 - 10.1021/jz402165b

DO - 10.1021/jz402165b

M3 - مقالة

SN - 1948-7185

VL - 4

SP - 4182

EP - 4187

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

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ER -