Electronic Structures of SC-Doped TiO2 Anatase (101) Surface: First-Principles Calculations
Joint Authors
Chen, Qili
Liu, Min
He, Kaihua
Li, Bo
Source
International Journal of Photoenergy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-02
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
The electronic structures of sulfur (S) or carbon (C)-doped TiO2 anatase (101) surfaces have been investigated by density functional theory (DFT) plane-wave pseudopotential method.
The general gradient approximation (GGA) + U (Hubbard coefficient) method has been adopted to describe the exchange-correlation effects.
All the possible doping situations, including S/C dopants at lattice oxygen (O) sites (anion doping), S/C dopants at titanium (Ti) sites (cation doping), and the coexisting of anion and cation doping, were studied.
By comparing the formation energies, it was found that the complex of anion and cation doping configuration forms easily in the most range of O chemical potential for both S and C doping.
The calculated density of states for various S/C doping systems shows that the synergistic effects of S impurities at lattice O and Ti sites lead a sharp band gap narrowing of 1.35 eV for S-doped system comparing with the pure TiO2 system.
American Psychological Association (APA)
Chen, Qili& Liu, Min& He, Kaihua& Li, Bo. 2014. Electronic Structures of SC-Doped TiO2 Anatase (101) Surface: First-Principles Calculations. International Journal of Photoenergy،Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-1037362
Modern Language Association (MLA)
Chen, Qili…[et al.]. Electronic Structures of SC-Doped TiO2 Anatase (101) Surface: First-Principles Calculations. International Journal of Photoenergy No. 2014 (2014), pp.1-7.
https://search.emarefa.net/detail/BIM-1037362
American Medical Association (AMA)
Chen, Qili& Liu, Min& He, Kaihua& Li, Bo. Electronic Structures of SC-Doped TiO2 Anatase (101) Surface: First-Principles Calculations. International Journal of Photoenergy. 2014. Vol. 2014, no. 2014, pp.1-7.
https://search.emarefa.net/detail/BIM-1037362
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1037362