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Open Physics

2009 | 7 | 4 | 762-767
Article title

DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

Authors
Jiawen Liu , Lu Wang , Jihong Liu , Tianchi Wang , Weili Qu , Zhonghua Li
Content
Full texts: http://www.degruyter.com/view/j/phys.2009.7.issue-4/s11534-009-0009-9/s11534-009-0009-9.pdf [remote]
Title variants
Languages of publication
EN
Abstracts
EN
The effects of C cation and S cation doping on the electronic structures and optical properties of SrTiO3 are investigated by density function theory (DFT) calculations. The calculated results reveal that the top of the valence band is predominately made up of the O 2p states for the pure SrTiO3. When SrTiO3 was doped with C cation and S cation, the top of the valence bands consists mainly of O 2p+C 2s hybrid orbitals and O 2p+S 3s hybrid orbitals, respectively. The band gap of SrTiO3 is narrowed by the doping with C cation and S cation, especially for the C and S-codoped SrTiO3. Moreover, the red shifts of the absorption edge are found by the calculated optical properties, which is consistent with reported experiment results. It is the explanation for their visible light respondency by the presence of C 2s and S 3s states on the upper edge of the valence band. All of these results can explain the good photocatalytic properties of C, S cation-codoped SrTiO3 under visible light irradiation.
Keywords
EN
Discipline
Publisher
De Gruyter Open
Journal
Open Physics
Year
2009
Volume
7
Issue
4
Pages
762-767
Physical description
Dates
published
1 - 12 - 2009
online
21 - 7 - 2009
Contributors
author
Jiawen Liu
jwliu@hrbnu.edu.cn
  • College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, China
author
Lu Wang
  • Harbin Institute of Technology, Harbin, 150001, China
author
Jihong Liu
  • College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, China
author
Tianchi Wang
  • College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, China
author
Weili Qu
  • College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, China
author
Zhonghua Li
lizh@hit.edu.cn
  • Harbin Institute of Technology, Harbin, 150001, China
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Document Type
Publication order reference
Identifiers
DOI
10.2478/s11534-009-0009-9
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0009-9
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