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Crystal structure, electronic properties, and stability of anatase and rutile Nb-doped TiO2 (Nb:TiO2) compounds with different doping concentrations are studied by the combination of GGA and GGA+U methods within the density functional theory based first-principle calculation. And the main research work and contents are listed as follows: The anatase Nb:TiO2 appears as a degenerated semiconductor which behaves as an intrinsic metal. Its metallic property arises from Nb substitution into the Ti site, providing electrons to the conduction band. In contrast, the rutile Nb:TiO2 shows insulating behaviors. Ionization efficiency of Nb in anatase Nb:TiO2 is higher than that in rutile. We expect that anatase Nb:TiO2 is a potential material for transparent conducting oxide (TCO) while rutile Nb:TiO2 is not. The doped systems show different electronic characteristics, such as band structure, Fermi energy, and effective mass of carriers at different doping levels. In higher dopant concentration nNb, the ionization efficiency decreases slightly. Calculated defect-formation energy shows that Ti-rich material growth conditions are not in favor of the introduction of Nb while Nb can be easily doped in Nb:TiO2 under O-rich growth conditions. Nb dopant is difficult to be doped at higher doping level for both anatase and rutile Nb:TiO2.
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Keywords:
- first principle calculation /
- electronic structure /
- stability /
- Nb：TiO2
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[1] Furubayashi Y, Hitosugi T, Yamamoto Y, Inaba K, Kinoda G, Hirose Y, Shimada T, Hasegawa T 2005 Appl. Phys. Lett. 86 252101
[2] [3] Gillispie M A, Hest M F A M, Dabney M S, Perkins J D, Ginley D S 2007 J. Appl. Phys. 101 033125
[4] [5] Zhang S X, Kundaliya D C, Yu W, Dhar S, Young S Y, Salamanca-Riba L G, Ogale S B, Vispute R D, Venkatesan T 2007 J. Appl. Phys. 102 013701
[6] [7] Song C L, Yang Z H, Su T, Wang K K, Wang J, Liu Y, Han G R 2014 Chin. Phys. B 23 057101
[8] [9] [10] Zhang B, Wang W L, Niu Q L, Zou X S, Dong J, Zhang Y 2014 Acta. Phys. Sin. 63 068102 (in Chinese) [张彬, 王伟丽, 牛巧丽, 邹贤邵, 董军, 章勇 2014 63 068102]
[11] Zhang R S, Liu Y, Teng F, Song C L, Han G R 2012 Acta. Phys. Sin. 61 017101 (in Chinese) [章瑞铄, 刘涌, 滕繁, 宋晨路, 韩高荣 2012 61 017101]
[12] [13] [14] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[15] [16] Morgan B J, Scanlon D O, Watson G W 2009 J. Mater. Chem. 19 5175
[17] [18] Yang K S, Dai Y, Huang B B 2009 Chem. Phys. Chem. 10 2327
[19] [20] Zhou T G, Liu Z Q, Zuo X 2012 Chin. Phys. Lett. 29 047503
[21] [22] Zahid A, Iftikhar A, Banaras K, Imad K 2013 Chin. Phys. Lett. 30 047504
[23] [24] Xu G G, Wu J, Chen Z G, Lin Y B, Huang Z G 2012 Chin. Phys. B 21 097401
[25] Guo Y, Ai J J, Gao T, Ao B Y 2013 Chin. Phys. B 22 057103
[26] [27] Zhang W and Tong P Q 2013 Chin. Phys. B 22 066201
[28] [29] [30] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[31] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[32] [33] Kresse G, Furthmüller J 1996 Comput. Mat. Sci. 6 15
[34] [35] [36] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[37] Blochl P E 1994 Phys. Rev. B 50 17953
[38] [39] Perdew J P, Burke K, Ernzerhof M 1996 Phys Rev. Lett. 77 3865
[40] [41] [42] Cococcioni M, de Gironcoli S 2005 Phys. Rev. B 71 035105
[43] Janotti A, Segev D, Van de Walle C 2006 Phys. Rev. B 74 045202
[44] [45] Abrahams S C, Bernstein J L 1971 J Chem. Phys. 55 3206
[46] [47] Kamisaka H, Hitosugi T, Suenaga T, Hasegawa T, Yamashita K 2009 The J. Chem. Phys. 131 034702
[48] [49] Sheppard L, Bak T, Nowotny J, Sorrell C C, Kumar S, Gerson A R, Barnes M C, Ball C 2006 Thin Solid Films 510 119
[50] [51] Henkelman G, Arnaldsson A, Jónsson H 2006 Comput. Mater. Sci. 36 254
[52] [53] Tang W, Sanville E, Henkelman G 2009 J. Phys-Condens. Mat 21 084204
[54] [55] [56] Sanville E, Kenny S D, Smith R, Henkelman G 2007 J. Comput. Chem. 28 899
[57] [58] Becke A D, Edgecombe K E 1990 J. Chem. Phys. 92 5397
[59] Na P S, Smith M F, Kim K, Du M H, Wei S H, Zhang S B, Limpijumnong S 2006 Phys. Rev. B 73 125205
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