Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface

doi:10.1021/acs.langmuir.7b02977

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface
	Li, YD ; Gao, Y
刊名	LANGMUIR
	2018
卷号	34 期号:1 页码:546-552
关键词	Sensitized Solar-cells Total-energy Calculations Augmented-wave Method Tio2 Surface Formic-acid Basis-set Efficiency Density Adsorption Defects
ISSN号	0743-7463
DOI	10.1021/acs.langmuir.7b02977
文献子类	期刊论文
英文摘要	Dye-sensitized solar cells (DSSCs) have aroused intensive interest for the replacement of conventional crystalline silicon solar cells. Through carboxylic acid groups, the dyes attach to the TiO2 anatase (101) surface, on which the subsurface oxygen vacancies (vo(sub)s) are predominant. The performance of DSSCs can be affected by the presence and positions of oxygen vacancies (Vos). By applying density functional theory calculations, we found that the adsorption of a carboxylic acid group-decorated dye molecule reverses the relative stability between the surface oxygen vacancy (Vo(surf)) and Vo(sub) on the anatase (101) surface, which facilitates the migration of the Vo from the subsurface to the surface by overcoming an energy barrier of less than 0.16 eV, which is significantly lower than the 1.01 eV energy barrier on the clean surface. Further, ab initio molecular dynamics simulations indicate that the Vo(sub) can easily migrate to the surface at room temperature. This dynamic interplay between the Vo of the anatase (101) surface and the carboxylic acid group would be important for future studies concerning the stability and photovoltaic efficiency of the solar cells.
语种	英语
WOS记录号	WOS:000422611500065
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/28937]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Li, YD 2.Gao, Y
推荐引用方式 GB/T 7714	Li, YD,Gao, Y. Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface[J]. LANGMUIR,2018,34(1):546-552.
APA	Li, YD,&Gao, Y.(2018).Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface.LANGMUIR,34(1),546-552.
MLA	Li, YD,et al."Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface".LANGMUIR 34.1(2018):546-552.