Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations

doi:10.1007/s00214-018-2409-7

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	Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations
	Khan, Matiullah; Zeng, Yi; Zhenghua, Lan
	2019-02-01
Source Publication	THEORETICAL CHEMISTRY ACCOUNTS
ISSN	1432-881X
Volume	138 Issue:2
Subtype	Article
Abstract	Different defects are studied in the network of anatase TiO2 to improve the utilization of the material for photoelectrochemical applications. With the ab initio calculations, defect-induced TiO2 models with different doping concentrations and oxidation states of Yb and N dopants are studied. Oxygen-deficient systems are modeled, and the interaction of oxygen vacancy with the Yb and N dopant in the bulk of TiO2 is elucidated. Yb 4f states are coupled with the O 2p states reducing the band gap and shifting the absorption edge of the TiO2 toward visible regime. Increasing Yb doping concentration reduced the band gap, and the 2.08% Yb doping concentration is considered as an optimal Yb doping. Comparing the band structures of mono-doped and codoped samples, Yb, N codoping reduced the band gap while creating isolated states in the forbidden region. Compensated and non-compensated systems of Yb- and/or N-doped TiO2 models are studied. Charge compensation in Yb, N-codoped TiO2 stabilized the system, reduced the band gap without having isolated states and provided broader absorption band. The Ti16-xYbxNyO31-y, x=2, y=1, model provided minimum structure modification with the suitable band structure for photoelectrochemical applications explaining the experimental results for the synergistic effect of Yb, N codoping in TiO2.
Keyword	Point defects Ytterbium Doping concentration Charge compensation
DOI	10.1007/s00214-018-2409-7
Language	英语
WOS Research Area	Chemistry
Publisher	SPRINGER
Citation statistics
Document Type	期刊论文
Identifier	http://ir.sic.ac.cn/handle/331005/27373
Collection	中国科学院上海硅酸盐研究所
Recommended Citation GB/T 7714	Khan, Matiullah,Zeng, Yi,Zhenghua, Lan. Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations[J]. THEORETICAL CHEMISTRY ACCOUNTS,2019,138(2).
APA	Khan, Matiullah,Zeng, Yi,&Zhenghua, Lan.(2019).Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations.THEORETICAL CHEMISTRY ACCOUNTS,138(2).
MLA	Khan, Matiullah,et al."Defect analysis of TiO2 doped with ytterbium and nitrogen by ab initio calculations".THEORETICAL CHEMISTRY ACCOUNTS 138.2(2019).

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