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Citation: CHEN Qi-Li, TANG Chao-Qun. First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO₂ Anatase (101) Surfaces[J]. Acta Physico-Chimica Sinica, ;2009, 25(05): 915-920. doi: 10.3866/PKU.WHXB20090521 shu

First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO₂ Anatase (101) Surfaces

CHEN Qi-Li ,
TANG Chao-Qun ^,

1.
Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, P. R. China

Corresponding author: TANG Chao-Qun, cqtang@public.wh.hb.cn
Received Date: 3 December 2008
Available Online: 18 March 2009

Electronic structures of nitrogen(N)/fluorine (F)-doped and N-F-codoped TiO2 anatase (101) surfaces were investigated by density functional theory (DFT) plane-wave pseudopotential method. Since DFT calculations performed on transition metal oxides always lead to a severe underestimation of the band gap, DFT+U (Hubbard coefficient) method was also adopted to calculate the electronic structures. DFT results demonstrated that mixing of N 2p states with O 2p and Ti 3d valence band (VB) states contributes to the band gap reduction of TiO2 whereas F doping and the introduction of oxygen vacancies have no obvious effect on the electronic structure. However, from DFT+U, no obvious band gap narrowing was observed by N-doping except for the isolated N 2p states lying in the gap. In DFT+U calculation, F-doping as well as the introduction of oxygen vacancies leads to an obvious band gap narrowing. Results from DFT+U calculations accord well with some experimental results.
- TiO2 anatase (101) surface,
- Nitrogen/fluorin-doped,
- First-principles calculation,
- Electronic
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通讯作者: 陈斌, bchen63@163.com

First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO₂ Anatase (101) Surfaces