標題: Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study
作者: Zhao, Yali
Lin, Yanming
Wang, Guanshi
Jiang, Zhenyi
Zhang, Ruiqin
Zhu, Chaoyuan
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
關鍵字: Heterostructure;Codoping;Visible-light photocatalyst;Density functional theory
公開日期: 1-三月-2018
摘要: 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 01) 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.
URI: http://dx.doi.org/10.1016/j.solener.2018.01.056
http://hdl.handle.net/11536/144666
ISSN: 0038-092X
DOI: 10.1016/j.solener.2018.01.056
期刊: SOLAR ENERGY
Volume: 162
起始頁: 306
結束頁: 316
顯示於類別:期刊論文