Investigation on the electrical properties of anatase and rutile Nb-doped TiO2 by GGA(+U)

被引：0

作者：

Yang Zhen-Hui

Wang Ju

Liu Yong

Wang Kang-Kai

Su Ting

Guo Chun-Lin

Song Chen-Lu ^{[1
]}

Han Gao-Rong

机构：

[1] Zhejiang Univ, State Key Lab Silicon Mat, Hangzhou 310027, Zhejiang, Peoples R China

来源：

ACTA PHYSICA SINICA | 2014年 / 63卷 / 15期

基金：

中国国家自然科学基金;

关键词：

first principle calculation; electronic structure; stability; Nb:TiO2; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; METAL;

D O I：

10.7498/aps.63.157101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 Nb-n, 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.

引用

页数：10

共 30 条

[11] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1994, 49 (20): : 14251 - 14269
[12] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. PHYSICAL REVIEW B, 1996, 54 (16): : 11169 - 11186
[13] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1993, 47 (01): : 558 - 561
[14] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Kresse, G
Furthmuller, J
[J]. COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) : 15 - 50
[15] Small polarons in Nb- and Ta-doped rutile and anatase TiO2
Morgan, Benjamin J.
Scanlon, David O.
Watson, Graeme W.
[J]. JOURNAL OF MATERIALS CHEMISTRY, 2009, 19 (29) : 5175 - 5178
[16] First-principles study of native defects in anatase TiO2
Na-Phattalung, S
Smith, MF
Kim, K
Du, MH
Wei, SH
Zhang, SB
Limpijumnong, S
[J]. PHYSICAL REVIEW B, 2006, 73 (12)
[17] Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865
[18] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
PERDEW, JP
ZUNGER, A
[J]. PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
[19] Improved grid-based algorithm for Bader charge allocation
Sanville, Edward
Kenny, Steven D.
Smith, Roger
Henkelman, Graeme
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (05) : 899 - 908
[20] Effect of niobium on the structure of titanium dioxide thin films
Sheppard, L.
Bak, T.
Nowotny, J.
Sorrell, C. C.
Kumar, S.
Gerson, A. R.
Barnes, M. C.
Ball, C.
[J]. THIN SOLID FILMS, 2006, 510 (1-2) : 119 - 124

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