Electronic properties of TiO2 doped with Sc, Y, La, Zr, Hf, V, Nb and Ta

被引：40
|
作者：
Pan, J. W. [1 ]
Li, C. [1 ]
Zhao, Y. F. [1 ]
Liu, R. X. [1 ]
Gong, Y. Y. [1 ]
Niu, L. Y. [1 ]
Liu, X. J. [1 ,2 ]
Chi, B. Q. [3 ]
机构：
[1] China Jiliang Univ, Sch Mat Sci & Engn, Inst Coordinat Bond Metrol & Engn, Hangzhou 310018, Zhejiang, Peoples R China
[2] E China Normal Univ, Dept Phys, Minist Educ, Engn Res Ctr Nanophoton & Adv Instrument, Shanghai 200062, Peoples R China
[3] China Jiliang Univ, Coll Modem Sci & Technol, Hangzhou 310018, Zhejiang, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2015年 / 628卷
关键词：
ANATASE TIO2; VISIBLE-LIGHT; PHOTOCATALYTIC PROPERTIES; CO; 1ST-PRINCIPLES; TITANIUM; INTERFACE; FE; ABSORPTION; IONICITY;
D O I：
10.1016/j.cplett.2015.03.056
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The segregation of dopant inevitably affects the thermodynamic stability and electronic properties of transition metal (TM) doped TiO2 which were studied using first principles calculations. Here we show that the thermodynamic stability of doped systems is related with the doped position which is different for the considered TM dopants. The second phase could appear in V-doped TiO2 due to the V-O-V bonding. The thermodynamic stability and electronic properties of the doped systems will be slightly infected by dopant concentration. Moreover, the band gaps are approximately proportional to the Mulliken population values of TM-O bond. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：43 / 48
页数：6
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