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

doi:10.1016/j.jcat.2013.07.016

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

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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.

Original language	English
Pages (from-to)	115-120
Number of pages	6
Journal	Journal of Catalysis
Volume	309
DOIs	https://doi.org/10.1016/j.jcat.2013.07.016
State	Published - 1 Jan 2014

Keywords

Codoping
Density functional theory
TiO
Visible-light photocatalyst

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

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.",

keywords = "Codoping, Density functional theory, TiO, Visible-light photocatalyst",

author = "Yanming Lin and Zhenyi Jiang and Ruiqin Zhang and Chaoyuan Zhu and Xiaoyun Hu and Xiaodong Zhang and Haiyan Zhu",

year = "2014",

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doi = "10.1016/j.jcat.2013.07.016",

language = "English",

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TY - JOUR

T1 - The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst

T2 - A density functional study

AU - Lin, Yanming

AU - Jiang, Zhenyi

AU - Zhang, Ruiqin

AU - Zhu, Chaoyuan

AU - Hu, Xiaoyun

AU - Zhang, Xiaodong

AU - Zhu, Haiyan

PY - 2014/1/1

Y1 - 2014/1/1

N2 - 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.

AB - 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.

KW - Codoping

KW - Density functional theory

KW - TiO

KW - Visible-light photocatalyst

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