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Issue 43, 2015
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Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO2

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Abstract

Titanium dioxide materials have been studied intensively and extensively for photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by the respective experiments: (1) straddling type and (2) staggered type. In this work, our DFT plus U calculations show that the perfect rutile(110) and anatase(101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during the preparation and post-treatment processes of materials are probably the answer to the above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.

Graphical abstract: Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO2

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Article information


Submitted
30 Jul 2015
Accepted
05 Oct 2015
First published
05 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 29079-29084
Article type
Paper
Author version available

Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO2

D. Zhang, M. Yang and S. Dong, Phys. Chem. Chem. Phys., 2015, 17, 29079
DOI: 10.1039/C5CP04495B

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