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Mediating Both Valence and Conduction Bands of TiO2 by Anionic Dopants for Visible- and Infrared-light Photocatalysis

Abstract

Doping is an effective way to extend the optical absorption of TiO2 to the visible range. Doping TiO2 by carbon has been found to enhance water splitting efficiency significantly in experiment. However, the mechanism behind is elusive. Using the ab initio many-body Green's function theory, we find that the C2 dimer formed on the TiO2 surface produces a shallow delocalized occupied Ti 3d state just below the conduction bands bottom. Therefore, band-gap narrowing in the carbondoped TiO2 is caused by opposite shifts of both valence and conduction bands simultaneously, which is in contrast to the general accepted idea that anionic dopants can only affect the valence band of TiO2. Optical absorption in the infrared region is also increased compared to the reduced TiO2. The spatially well-separated photogenerated electron and hole might help to reduce recombination rate of carriers, in favor of improvement of photocatalysis efficiency. This novel behavior of anionic dopants is distinct from previous understandings and may help for the engineering of TiO2.

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Publication details

The article was received on 07 Feb 2018, accepted on 04 Apr 2018 and first published on 04 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP00895G
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Mediating Both Valence and Conduction Bands of TiO2 by Anionic Dopants for Visible- and Infrared-light Photocatalysis

    T. Chen, G. Liu, F. Jin, M. Wei, J. Feng and Y. Ma, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00895G

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