Zusammenfassung
Combining density functional theory (DFT), time-dependent DFT, and density functional tight binding (DFTB) methods, we present a computational investigation on the aggregation effects of two organic dyes, WS-2 and WS-6, which are used as sensitizers in dye sensitized solar cells (DSSCs). The calculated absorption and emission spectra in solution and on TiO2 agree well with the experimental ...
Zusammenfassung
Combining density functional theory (DFT), time-dependent DFT, and density functional tight binding (DFTB) methods, we present a computational investigation on the aggregation effects of two organic dyes, WS-2 and WS-6, which are used as sensitizers in dye sensitized solar cells (DSSCs). The calculated absorption and emission spectra in solution and on TiO2 agree well with the experimental observations, which demonstrate WS-6 is less prone to aggregation due to a hexyl substituent on the thiophene ring compared to WS-2. Importantly, our results predict strong aggregation interactions inducing larger electronic coupling between the stacking dimers, which may be detrimental for electronic injection from dye to TiO2 and partly responsible for the loss of photo-voltaic efficiency. The deeper understanding of the dye aggregation effects shed lights on a better knowledge about the complex factors determining the function of DSSC and rational design of high efficiency sensitizers. (C) 2014 Elsevier B.V. All rights reserved.
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