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

Yanming Lin, Zhenyi Jiang*, Chaoyuan Zhu, Xiaoyun Hu, Xiaodong Zhang, Haiyan Zhu, Jun Fan, Sheng Hsien Lin

*Corresponding author for this work

Research output: Contribution to journalArticle

25 Scopus citations

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.

Original languageEnglish
Pages (from-to)4516-4524
Number of pages9
JournalJournal of Materials Chemistry A
Volume1
Issue number14
DOIs
StatePublished - 14 Apr 2013

Keywords

  • SI-DOPED TIO2; TITANIUM-DIOXIDE; 1ST-PRINCIPLES CALCULATIONS; ANATASE TIO2; RUTILE TIO2; BORON; PHOTOACTIVITY; TRANSITION; CRYSTALS; SOLIDS

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