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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

第一作者： Yu, Lijuan

作者： Yu, Lijuan;Yu, Lijuan;Lin, Li;Liu, Yuwen;Li, Renjie

作者机构：

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 ）

ISSN：

年卷期：

页码：

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.

分类号： Q7`TP3

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