Title: The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study
Authors: Lin, Yanming
Jiang, Zhenyi
Zhang, Ruiqin
Zhu, Chaoyuan
Hu, Xiaoyun
Zhang, Xiaodong
Zhu, Haiyan
Institute of Molecular science
Keywords: TiO2;Codoping;Visible-light photocatalyst;Density functional theory
Issue Date: 1-Jan-2014
Abstract: The geometrical, electronic, and optical properties of Sm-doped, N-doped, and (Sm,N)-codoped anatase TiO2 were successfully calculated and simulated using the spin-polarized density functional theory. The researches of geometrical structures show that (Sm,N) codoping leads to lattice distortion, which reduces the recombination of the photogenerated electron-hole pairs. Moreover, the calculated results indicate that the synergistic effects of (Sm,N) codoping can lead to an obvious band gap narrowing and a N 2p state appearing in the forbidden gap, which leads to a significant redshift of the optical absorption edge and enhances the photocatalytic activity of the (Sm,N)-codoped anatase TiO2. (C) 2013 Elsevier Inc. All rights reserved.
URI: http://dx.doi.org/10.1016/j.jcat.2013.07.016
ISSN: 0021-9517
DOI: 10.1016/j.jcat.2013.07.016
Volume: 309
Begin Page: 115
End Page: 120
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