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The band structures and the total densities of states of pure and the different concentrations of heavily oxygen vacancy of rutile TiO2-x (x=0, 0.125, 0.25) supercell are studied by using the plane-wave ultrasoft pseudopotential method based on the the density functional theory. Local density approximation +U is used to correct band gaps. The results show that the higher the concentration of heavy oxygen vacancy, the narrower the gap of rutile TiO2 is, the smaller the effective mass of electron is, the lower the electron mobility is, and the lower the electron conductivity is. The calculation results are in agreement with the experimental results.
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Keywords:
- heavily oxygen vacancy /
- rutile TiO2 /
- conductivity /
- first-principles
[1] Fujishima A, Honda K 1972 Nature 238 37
[2] Gelover S, Mondragón P, Jiménez A 2004 J. Photoch. Photobio. A 165 241
[3] Herrmann J M, Guillard C, Disdier J, Lehaut C, Malato S, Blanco J 2002 Appl. Catalysis B: Environ. 35 281
[4] Aono M, Hasiguti R R1993 Phys. Rev. B 48 12406
[5] Banakh O, Schmid P E, Sanjinés R, Lévy F 2002 Surf. Coat. Tech. 151-152 272
[6] Guan D B, Mao J 2012 Acta Phys. Sin. 61 017102 (in Chinese) [管东波, 毛健2012 物理学报 61 017102]
[7] Halley J W, Michalewicz M T, Tit N 1990 Phys. Rev. B 41 10165
[8] Hou Q Y, Zhang Y, Chen Y, Shang J X, Gu J H 2008 Acta Phys. Sin. 57 438 (in Chinese) [侯清玉, 张跃, 陈粤, 尚家香, 谷景华2008 物理学报 57 438]
[9] Gusev A A, Avvakumov E G, Medvedev A Z, Masliy A I 2004 Chem. Sustain. Dev. 12 313
[10] Hasiguti R R, Yagi E 1994 Phys. Rev. B 49 7251
[11] Vinet P, Ferrante J, Smith J R, Rose J H 1986 J. Phys. C 19 L467
[12] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mat. Sci. 39 675
[13] Serpone N 2006 J. Phys. Chem. B 110 24287
[14] Gao J C, Tan X W, Zou J, Xin R L, Wang Y 2008 Function Mater. 39 1367 (in Chinese) [高家诚, 谭小伟, 邹建, 辛仁龙, 王勇2008 功能材料 39 1367]
[15] Zhang J K, Deng S H, Jin H, Liu R L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 物理学报 56 5371]
[16] Tang H, Prasad K, Sanjinés R, Schmid P E, Lévy F 1994 J. Appl. Phys. 75 2042
[17] Xin J, Zheng Y Q, Shi E W 2007 J. Inorg. Mater. 22 193 (in Chinese) [忻隽, 郑燕青, 施尔畏 2007 无机材料学报 22 193]
[18] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi’an: Xi’an Jiaotong University Press) p103 (in Chinese) [刘恩科, 朱秉升, 罗晋生1998半导体物理(西安: 西安交通大学出版社)第103页]
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[1] Fujishima A, Honda K 1972 Nature 238 37
[2] Gelover S, Mondragón P, Jiménez A 2004 J. Photoch. Photobio. A 165 241
[3] Herrmann J M, Guillard C, Disdier J, Lehaut C, Malato S, Blanco J 2002 Appl. Catalysis B: Environ. 35 281
[4] Aono M, Hasiguti R R1993 Phys. Rev. B 48 12406
[5] Banakh O, Schmid P E, Sanjinés R, Lévy F 2002 Surf. Coat. Tech. 151-152 272
[6] Guan D B, Mao J 2012 Acta Phys. Sin. 61 017102 (in Chinese) [管东波, 毛健2012 物理学报 61 017102]
[7] Halley J W, Michalewicz M T, Tit N 1990 Phys. Rev. B 41 10165
[8] Hou Q Y, Zhang Y, Chen Y, Shang J X, Gu J H 2008 Acta Phys. Sin. 57 438 (in Chinese) [侯清玉, 张跃, 陈粤, 尚家香, 谷景华2008 物理学报 57 438]
[9] Gusev A A, Avvakumov E G, Medvedev A Z, Masliy A I 2004 Chem. Sustain. Dev. 12 313
[10] Hasiguti R R, Yagi E 1994 Phys. Rev. B 49 7251
[11] Vinet P, Ferrante J, Smith J R, Rose J H 1986 J. Phys. C 19 L467
[12] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mat. Sci. 39 675
[13] Serpone N 2006 J. Phys. Chem. B 110 24287
[14] Gao J C, Tan X W, Zou J, Xin R L, Wang Y 2008 Function Mater. 39 1367 (in Chinese) [高家诚, 谭小伟, 邹建, 辛仁龙, 王勇2008 功能材料 39 1367]
[15] Zhang J K, Deng S H, Jin H, Liu R L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 物理学报 56 5371]
[16] Tang H, Prasad K, Sanjinés R, Schmid P E, Lévy F 1994 J. Appl. Phys. 75 2042
[17] Xin J, Zheng Y Q, Shi E W 2007 J. Inorg. Mater. 22 193 (in Chinese) [忻隽, 郑燕青, 施尔畏 2007 无机材料学报 22 193]
[18] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi’an: Xi’an Jiaotong University Press) p103 (in Chinese) [刘恩科, 朱秉升, 罗晋生1998半导体物理(西安: 西安交通大学出版社)第103页]
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