CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Carboxylic Acid Group-Induced Oxygen Vacancy Migration on an Anatase (101) Surface
Li, YD; Gao, Y
Source PublicationLANGMUIR
AbstractDye-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.
KeywordSensitized Solar-cells Total-energy Calculations Augmented-wave Method Tio2 Surface Formic-acid Basis-set Efficiency Density Adsorption Defects
Indexed BySCI
WOS IDWOS:000422611500065
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Document Type期刊论文
Affiliation1.Li, YD
2.Gao, Y
Recommended Citation
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.
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