The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst : A density functional study
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 115-120 |
| Journal / Publication | Journal of Catalysis |
| Volume | 309 |
| Online published | 17 Oct 2013 |
| Publication status | Published - Jan 2014 |
Link(s)
Abstract
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. © 2013 Elsevier Inc. All rights reserved.
Research Area(s)
- Codoping, Density functional theory, TiO2, Visible-light photocatalyst
Citation Format(s)
The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst : A density functional study. / Lin, Yanming; Jiang, Zhenyi; Zhang, Ruiqin et al.
In: Journal of Catalysis, Vol. 309, 01.2014, p. 115-120.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
