The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study

Yanming Lin, Zhenyi Jiang*, Ruiqin Zhang, Chaoyuan Zhu, Xiaoyun Hu, Xiaodong Zhang, Haiyan Zhu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


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.

Original languageEnglish
Pages (from-to)115-120
Number of pages6
JournalJournal of Catalysis
StatePublished - 1 Jan 2014


  • Codoping
  • Density functional theory
  • TiO
  • Visible-light photocatalyst

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