Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT + U study

Yali Zhao, Yanming Lin*, Guanshi Wang, Zhenyi Jiang, Ruiqin Zhang, Chaoyuan Zhu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The geometrical, electronic and optical properties of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure systems have been investigated systematically on the basis of spin-polarized density functional theory calculations. Our calculated results indicate that the band gap of TiO2/g-C3N4 heterostructure has an obvious narrowing compared with pure TiO2 (1 0 1) surface, and (Cu, N) codoping can induce some impurity states of N 2p and hybridized states of Cu 3d and N 2p appearing in the forbidden gap of TiO2/g-C3N4 heterostructure, which lead to a decrease of the photon excitation energy and an obvious redshift of the optical absorption edge. Moreover, the charge density difference calculations of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure systems show that the excited electrons and holes will eventually accumulate in (co)doping TiO2 (1 0 1) surface and g-C3N4 monolayer, respectively, which can effectively reduce the recombination of the photogenerated electron-hole pairs by the interfacial coupling of between TiO2 (1 0 1) surface and g-C3N4 monolayer. This work not only investigates systematically the electronic and optical properties of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure, but also suggests that (Cu, N) codoped TiO2/g-C3N4 heterostructure is a preferable visible-light photocatalyst.

Original languageEnglish
Pages (from-to)306-316
Number of pages11
JournalSolar Energy
Volume162
DOIs
StatePublished - 1 Mar 2018

Keywords

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

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