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Titanium dioxide (TiO2), as a kind of excellent photocatalyst, has been widely researched and applied. The geometry structures, band structures, densities of states and absorption coefficients of three possible (Nb, N) co-doped anatase are studied by the density functional theory based on GGA+U method, and the results are compared with those of the single doped (Nb/N) anatase. It is shown that the introduction of dopants leads to the lattice distortion. Besides, compared with undoped TiO2, (Nb, N) co-doped TiO2 has small band gap and absorption edge, and the level of N 2p state changes from partially occupied to occupied, which reduces the recombination of electron-hole pairs. In addition, the smaller formation energy of co-doped anatase indicates that it is more stable than the N doped anatase. Therefore, (Nb, N) co-doping anatase is a kind of stable photocatalyst and it has better photocatalytic performance in visible light band than pure TiO2.
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Keywords:
- electronic structure /
- density functional theory /
- anatase /
- co-doped
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[28] Irie H, Watanabe Y, Hashimoto K 2003 J. Phys. Chem. B 107 5483
[29] Valentin C D, Pacchioni G, Selloni A, Livraghi S, Giamello E 2005 J. Phys. Chem. B 109 11414
[30] Valentin C D, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini M C, Giamello E 2007 Chem. Phys. 339 44
[31] Nakano Y, Morikawa T, Ohwaki T 2005 Appl. Phys. Lett. 86 132104
[32] Shi W, Chen Q, Xu Y, Wu D, Huo C 2011 Appl. Surf. Sci. 257 3000
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[1] Fujishima A, Honda K 1972 Nature 238 37
[2] Fujishima A, Rao T N 2000 J. Photoch Photobio C 1 1
[3] Diebold U 2003 Surf. Sci. Rep. 48 53
[4] Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y 2001 Science 293 269
[5] Livraghi S, Chierotti M R, Giamello E, Magnacca G, Paganini M C, Cappelletti G, Bianchi C L 2008 J. Phys. Chem. C 112 17244
[6] Sun H, Bai Y, Jin W, Xu N 2008 Sol. Energy Mater. Sol. Cells 92 76
[7] Hu S, Wang A, Li X, Lowe H 2010 J. Phys. Chem. Solids 71 156
[8] Yin Y, Zhang W, Chen S, Yu S 2009 Mater. Chem. Phys. 113 982
[9] Mi L, Zhang Y, Wang P N 2008 Chem. Phys. Lett. 458 341
[10] Chen X, Burda C 2008 J. Am. Chem. Soc. 130 5018
[11] Stengl V, Bakardjieva S 2010 J. Phys. Chem. C 114 19308
[12] Kurtoglu M E, Longenbach T, Sohlberg K, Gogotsi Y 2011 J. Phys. Chem. C 115 17392
[13] Zhu W, Qiu X, Iancu V, Chen X Q, Pan H, Wang W, Dimitrijevic N M, Rajh T, Meyer III H M, Paranthaman M P, Stocks G M, Weitering H H, Gu B, Eres G, Zhang Z 2009 Phys. Rev. Lett. 103 226401
[14] Long R, English N J 2010 Chem. Mater. 22 1616
[15] Khan M, Xu J, Chen N, Cao W 2012 J. Alloys Compd. 513 539
[16] Liu X D, Jiang E Y, Li Z Q, Song Q G 2008 Appl. Phys. Lett. 92 252104
[17] Furubayashi Y, Hitosugi T, Yamamoto Y, Inaba K, Kinoda G, Hirose Y, Shimada T, Hasegawa T 2005 Appl. Phys. Lett. 86 252101
[18] Furubayashi Y, Hitosugi T, Hasegawa T 2006 Appl. Phys. Lett. 88 226103
[19] Zhang S X, Kundaliya D C, Yi W, Dhar S, Young S Y, Salamanca-Riba L G, Ogale S B, Vispute R D, Venkatesan T 2007 J. Appl. Phys. 102 013701
[20] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11
[21] Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71
[22] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. Condens. Matter 9 767
[23] Zhang S B 2002 J. Phys. Condens. Matter 14 881
[24] Sun J, Wang H T, He J, Tian Y 2005 Phys. Rev. B 71 125132
[25] Burdett J K, Hughbanks T, Miller G J, Richardson J W, Smith J V 1987 J. Am. Chem. Soc. 109 3639
[26] Czoska A M, Livraghi S, Chiesa M, Giamello E, Agnoli S, Granozzi G, Finazzi E, Valentin C D, Pacchioni G 2008 J. Phys. Chem. C 112 8951
[27] Zhang S X, Kundaliya D C, Yi W, Dhar S, Young S Y, Salamanca-Riba L G, Ogale S B, Vispute R D, Venkatesan T 2007 J. Appl. Phys. 102 013701
[28] Irie H, Watanabe Y, Hashimoto K 2003 J. Phys. Chem. B 107 5483
[29] Valentin C D, Pacchioni G, Selloni A, Livraghi S, Giamello E 2005 J. Phys. Chem. B 109 11414
[30] Valentin C D, Finazzi E, Pacchioni G, Selloni A, Livraghi S, Paganini M C, Giamello E 2007 Chem. Phys. 339 44
[31] Nakano Y, Morikawa T, Ohwaki T 2005 Appl. Phys. Lett. 86 132104
[32] Shi W, Chen Q, Xu Y, Wu D, Huo C 2011 Appl. Surf. Sci. 257 3000
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