標題: The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study
作者: Lin, Yanming
Jiang, Zhenyi
Zhang, Ruiqin
Zhu, Chaoyuan
Hu, Xiaoyun
Zhang, Xiaodong
Zhu, Haiyan
應用化學系分子科學碩博班
Institute of Molecular science
關鍵字: TiO2;Codoping;Visible-light photocatalyst;Density functional theory
公開日期: 1-一月-2014
摘要: 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. (C) 2013 Elsevier Inc. All rights reserved.
URI: http://dx.doi.org/10.1016/j.jcat.2013.07.016
http://hdl.handle.net/11536/23874
ISSN: 0021-9517
DOI: 10.1016/j.jcat.2013.07.016
期刊: JOURNAL OF CATALYSIS
Volume: 309
Issue: 
起始頁: 115
結束頁: 120
顯示於類別:期刊論文


文件中的檔案:

  1. 000330815400014.pdf