Theoretical study on the electronic and optical properties of (N, Fe)-codoped anatase TiO2 photocatalyst

Lichao Jia, Congcong Wu, Song Han, Nian Yao, Yuanyuan Li, Zongbao Li, Bo Chi, Jian Pu, Li Jian

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Electronic and optical properties of pure, N-doped, Fe-doped and (N, Fe)-codoped anatase TiO2 were evaluated, respectively, by using the density functional theory. The results indicate that the elemental doping narrows the band gap of TiO2 and realize its visible-light response activity; and incorporation of Fe into N-doped TiO2 further increases the photocatalytic activity under visible-light irradiation compared with that of the N-doped TiO2.

Original languageEnglish (US)
Pages (from-to)6067-6071
Number of pages5
JournalJournal of Alloys and Compounds
Issue number20
Publication statusPublished - May 19 2011


All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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