Issue 14, 2013

C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study

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.

Graphical abstract: C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study

Article information

Article type
Paper
Submitted
29 Nov 2012
Accepted
31 Jan 2013
First published
01 Feb 2013

J. Mater. Chem. A, 2013,1, 4516-4524

C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study

Y. Lin, Z. Jiang, C. Zhu, X. Hu, X. Zhang, H. Zhu, J. Fan and S. H. Lin, J. Mater. Chem. A, 2013, 1, 4516 DOI: 10.1039/C3TA01298K

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