物理化学学报2009，Vol.25Issue(5)：915-920,6.
N/F掺杂和N-F双掺杂锐钛矿相TiO2(101)表面电子结构的第一性原理计算
First-Principles Calculations on Electronic Structures of N/F-Doped and N-F-Codoped TiO2 Anatase(101)Surfaces
摘要
Abstract
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.关键词
锐钛矿相TiO2(101)表面/N/F掺杂/第一性原理计算/电子结构Key words
TiO2 anatase(101)surface/Nitrogen/fluorin-doped/First-principles calculation/Electronic structure分类
化学化工引用本文复制引用
陈琦丽,唐超群..N/F掺杂和N-F双掺杂锐钛矿相TiO2(101)表面电子结构的第一性原理计算[J].物理化学学报,2009,25(5):915-920,6.
