First-principle Calculation of Electronic Structure of V-N Codoped Anatase TiO_2 AITranslate

1Asahi R, Morikawa T, Ohwaki T, et al. Visible-light photocatalysis in nitrogen doped titanium oxides [J . Science, 2001, 293: 269-271.

6Ken Obata, Hiroshi Irie, Kazuhito Hashimoto. En- hanced photocatalytic activities of Ta, N co-doped TiO2 thin films under visible light[J]. Chem Phys, 2007, 339(1-3) .. 124-132.

7Matiullah Khan, Junna Xu, Ning Chen, et al. First principle calculations of the electronic and optical prop- erties of pure and (Mo,N) co-doped anatase TiO2 [J]. J Alloys Compd, 2012, 513..539-545.

8Li Yuanyuan, Jia Lichao, Wu Congcong, et a[. Meso- porous (N, S)-codoped TiO2 nanoparticles as effective photoanode for dye-sensitized solar cells[J]. J Alloys Compd, 2012, 512(1):23-26.

9Li Yuan , WangWei, Qiu Xiaofeng, et al. Comparing Cr, and N only doping with (Cr, N)-codoping for en- hancing visible light reactivity of TiO2 [J]. Appt Catal B, 2011, 110(10):148-153.

10Yao Xiaojie, Wang Xudong, Su Lei, et al. Band struc- ture and photocatalytic properties of N/Zr co-doped an- atase TiO2 from first principles study[J]. J Mol Catal A.. Chem,2011, 351: 11-16.

6苏州纳米所铜基硫化物纳米晶研究取得进展[J].人工晶体学报,2014,43(12):3073-3073.

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Chinese Library Classification Number:TG146.4[金属学及工艺—金属材料]

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The electronic structures of V doped,N doped and V-N codoped anatase TiO3 were calculated by the first-principles plane wave ultra soft pseudo-potential （PWPP） method （PWPP） based on the density functional theory （DFT）. The effects were analyzed of V and N single doping and V-N codoping on TiO3 band structures, density of electronic states and optical absorption properties. The results show that impu- rity levels produced by doping lead to decrease of forbidden band width and red shift of absorption edge. The V-N codoped TiO2 shows greater decrease of forbidden band width and stronger red shift of absorption edge than V-doped and N doped TiO2 because of the production of impurity levels in valence band top and conduction band bottom.