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
• 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

electronic structure; optical properties; SrTiO3

Discipline

• 70.: CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES
• 71.: Electronic structure of bulk materials(see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb)
• 71.22.+i: Electronic structure of liquid metals and semiconductors and their alloys

• Journal: Open Physics
• Year: 2009
• Volume: 7
• Issue: 4
• Pages: 762-767

Dates

published

1 - 12 - 2009

online

21 - 7 - 2009

Contributors

author

Jiawen Liu

• 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

• Harbin Institute of Technology, Harbin, 150001, China,

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Identifiers

DOI

10.2478/s11534-009-0009-9