Title: C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study
Authors: Lin, Yanming
Jiang, Zhenyi
Zhu, Chaoyuan
Hu, Xiaoyun
Zhang, Xiaodong
Zhu, Haiyan
Fan, Jun
Lin, Sheng Hsien
Institute of Molecular science
Issue Date: 2013
Abstract: The electronic and optical properties of several possible C/B-codoped models of anatase and rutile TiO2 have been investigated systematically using spin-polarized density functional theory calculations. Our calculated results show that the synergistic effect of C/B codoping can induce some hybridized energy states appearing in the forbidden gap and the band gap has a narrowing in anatase and rutile TiO2, which can lead to a decrease of the photon excitation energy and an obvious red-shift of the optical absorption edge. These results lead to an excellent photocatalytic activity in C/B-codoped TiO2. Moreover, with the increase of C and B impurities' concentration in anatase and rutile TiO2, we find that the intensity of impurity states has a strengthening in the band gap, the position of impurity states changes, and the visible-light absorption performance improves gradually.
URI: http://hdl.handle.net/11536/21479
ISSN: 2050-7488
DOI: 10.1039/c3ta01298k
Volume: 1
Issue: 14
Begin Page: 4516
End Page: 4524
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