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In the paper, we study how the geometry structure and the growing ambience and the Fermi level of several intrinsic point defects effect the defect formation energy of the rutile and anatase TiO2, which type of point defect will be formed, and how to predict the experimental condition of point defect from theory. The key problem is how to calculat the defect formation energy with charge, and correcte the calculation results. The results show the defect type and the defect concentration are related to the nonequilibrium growth condition. In general, under the O-rich condition, VTi will form spontaneously, and under the Ti-rich condition, Ti4+ and VO easily appear in Schottky defects.
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Keywords:
- titanium dioxide /
- intrinsic point defects /
- energy band structure /
- defect formation energy
[1] Weibel A, Bouchet R, Knauth P 2006 Solid State Ionics 177 229
[2] Diebold U 2003 Surf. Sci. Rep. 48 53
[3] Koudriachova M 2007 Phys. Stat. Sol. C 4 1205
[4] Cho E, Han S, Ahn H S 2006 Phys. Rev. B 73 193202
[5] Mattioli G, Filippone F, Alippi P 2008 Phys. Rev. B 78 241201
[6] Zuo X, Yoon S D, Yang A 2008 J. Appl. Phys. 103 07B911
[7] Han G B, Hu S J, Yan S S 2009 Phys. Status Solid RRL 3 148
[8] Gai Y Q, Li J B, Li S S 2009 Phys. Rev. Lett. 102 036402
[9] Lee D K, Jeon J I, Kim M H 2005 J. Solid State Chem. 178 185
[10] Nakano Y, Morikawa T, Ohwaki T 2005 Appl. Phys. Lett. 86132104
[11] Baumard J F, Tani E 1977 J. Chem. Phys. 67 857
[12] Yagi E, Hasiguti R, Aono M 1996 Phys. Rev. B 54 7945
[13] Nowotny M K, Bak T, Nowotny J 2006 J. Phys. Chem. B 11016283
[14] Na-Phattalung S, SmithMF, Kim K 2006 Phys. Rev. B 73 125205
[15] Connétable1 D, Thomas O 2009 Phys. Rev. B 79 094101
[16] Savini G, Ferrari A C, Feliciano G 2010 Phys. Rev. Lett. 105 037002
[17] Burdett J K, Hughbanks T, Miller G J 1987 J. Am. Chem. Soc.109 3639
[18] Wang Y J, Chang J, Tan L 2007 Chin. Phys. Lett. 24 2642
[19] Van De Walle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851
[20] Matsunaga K, Tanaka T, Yamamoto T 2003 Phys. Rev. B 68085110
[21] Liang Y C, Zhang B, Zhao J Z 2008 Phys. Rev. B 77 094126
[22] Sutassana N P, Smith M F, Kwiseon K , Du M H 2006 Phys. Rev.B 73 125205
[23] Bonnet D 1998 Mater. Rec. 13 2740
[24] Maki-Jaskari M A, Rantala T T 2002 Phys. Rev. B 65 245428
[25] Knauth P, Tuller H L J 1999 Appl. Phys. 85 897
[26] Xu L, Tang C Q, Ma X G , Tang D H, Dai L 2007 Acta Phys. Sin.56 1048 (in Chinese) [徐凌, 唐超群, 马新国, 唐代海, 戴磊 2007 56 1048]
[27] Xu L, Tang C Q, Qian J 2010 Acta Phys. Sin. 59 2721 (in Chinese) [徐凌, 唐超群, 钱俊 2010 59 2721]
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[1] Weibel A, Bouchet R, Knauth P 2006 Solid State Ionics 177 229
[2] Diebold U 2003 Surf. Sci. Rep. 48 53
[3] Koudriachova M 2007 Phys. Stat. Sol. C 4 1205
[4] Cho E, Han S, Ahn H S 2006 Phys. Rev. B 73 193202
[5] Mattioli G, Filippone F, Alippi P 2008 Phys. Rev. B 78 241201
[6] Zuo X, Yoon S D, Yang A 2008 J. Appl. Phys. 103 07B911
[7] Han G B, Hu S J, Yan S S 2009 Phys. Status Solid RRL 3 148
[8] Gai Y Q, Li J B, Li S S 2009 Phys. Rev. Lett. 102 036402
[9] Lee D K, Jeon J I, Kim M H 2005 J. Solid State Chem. 178 185
[10] Nakano Y, Morikawa T, Ohwaki T 2005 Appl. Phys. Lett. 86132104
[11] Baumard J F, Tani E 1977 J. Chem. Phys. 67 857
[12] Yagi E, Hasiguti R, Aono M 1996 Phys. Rev. B 54 7945
[13] Nowotny M K, Bak T, Nowotny J 2006 J. Phys. Chem. B 11016283
[14] Na-Phattalung S, SmithMF, Kim K 2006 Phys. Rev. B 73 125205
[15] Connétable1 D, Thomas O 2009 Phys. Rev. B 79 094101
[16] Savini G, Ferrari A C, Feliciano G 2010 Phys. Rev. Lett. 105 037002
[17] Burdett J K, Hughbanks T, Miller G J 1987 J. Am. Chem. Soc.109 3639
[18] Wang Y J, Chang J, Tan L 2007 Chin. Phys. Lett. 24 2642
[19] Van De Walle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851
[20] Matsunaga K, Tanaka T, Yamamoto T 2003 Phys. Rev. B 68085110
[21] Liang Y C, Zhang B, Zhao J Z 2008 Phys. Rev. B 77 094126
[22] Sutassana N P, Smith M F, Kwiseon K , Du M H 2006 Phys. Rev.B 73 125205
[23] Bonnet D 1998 Mater. Rec. 13 2740
[24] Maki-Jaskari M A, Rantala T T 2002 Phys. Rev. B 65 245428
[25] Knauth P, Tuller H L J 1999 Appl. Phys. 85 897
[26] Xu L, Tang C Q, Ma X G , Tang D H, Dai L 2007 Acta Phys. Sin.56 1048 (in Chinese) [徐凌, 唐超群, 马新国, 唐代海, 戴磊 2007 56 1048]
[27] Xu L, Tang C Q, Qian J 2010 Acta Phys. Sin. 59 2721 (in Chinese) [徐凌, 唐超群, 钱俊 2010 59 2721]
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