Synergistic effects of Bi/S codoping on visible light-activated anatase TiO2 photocatalysts from first principles

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Title: Synergistic effects of Bi/S codoping on visible light-activated anatase TiO2 photocatalysts from first principles
Authors: Long, RunEnglish, Niall J.
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Date: 20-Apr-2009
Online since: 2011-01-13T16:33:07Z
Abstract: The electronic properties and photocatalytic activity of S and/or Bi-doped anatase TiO2 are investigated by first-principles density functional theory calculations. For S-doped TiO2, S 3p states locate above the top of the valence band and mix with O 2p states, leading to band gap narrowing. For Bi-doped anatase, the energy levels of the impurity Bi 6s states lie below the bottom of the conduction band while the Fermi level EF lies above the gap states, indicating the gap states are fully occupied. The transition from Bi 6s to Ti 3d states is responsible for a red-shift of the visible light absorption edge. In Bi/S–doped TiO2, both S 3p acceptor states and partially occupied Bi 6s donor states hybridized with S 3p appear simultaneously; this observation suggests that photocatalytic efficiency would be improved significantly due to greater separation of electron-hole pairs. These findings present a reasonable explanation of recent experimental results.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Other funder
metadata.dc.description.othersponsorship: Irish Centre for High End Computing (ICHEC)
Type of material: Journal Article
Publisher: ACS Publications
Journal: Journal of Physical Chemistry C
Volume: 113
Issue: 19
Start page: 8373
End page: 8377
Copyright (published version): 2009 American Chemical Society
Keywords: Synergistic effectElectronic structureCo-dopingTiO2
Subject LCSH: Titanium dioxide
Doped semiconductors
Density functionals
Electronic structure
DOI: 10.1021/jp900589k
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Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection

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