Theoretical investigation of self-assembled donor-acceptor phthalocyanine complexes and their application in dye-sensitized solar cells
文献类型： 外文期刊
作者： Yu, Lijuan 1 ; Lin, Li 2 ; Liu, Yuwen 2 ; Li, Renjie 2 ;
作者机构： 1.Chinese Acad Fishery Sci, Yangtze River Fisheries Res Inst, Wuhan 430223, Peoples R China
2.Wuhan Univ, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China
关键词： Zinc phthalocyanine;Density functional calculations;Dye-sensitized solar cell;Self-assembled;Axial coordination
期刊名称：JOURNAL OF MOLECULAR GRAPHICS & MODELLING （ 影响因子：2.518； 五年影响因子：2.293 ）
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收录情况： SCI
摘要： A theoretical investigation of self-assembled donor-acceptor dyads (ZnPca, ZnPcb and ZnPcc) formed by axial coordination of zinc phthalocyanines appended with 4-carboxyl pyridine has been conducted with the density functional theory (DFT) method and time-dependent DFT (TD-DFT) calculations. A comparison between the molecular structures, atomic charges, molecular orbitals, UV-vis spectra and infrared (IR) spectra has been studied. Further, as sensitizers for the TiO2-based dye-sensitized solar cells, the photovoltaic performances have been investigated. The ZnPcc-sensitized solar cell exhibits a higher conversion efficiency than the ZnPcb and ZnPca-sensitized ones under AM 1.5 G solar irradiation, while the ZnPca-sensitized cell performs the poorest due to the lack of peripheral substituents (n-butyoxyl groups) which can be confirmed by the result of the theoretical research. It shows that the directionality of charge transfer in the self-assembled donor-acceptor dyads is important and benefit for the efficiency of the DSSC. (C) 2015 Elsevier Inc. All rights reserved.
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