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Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells

Feng, S. ; Li, Q.-S. ; Sun, P.-P. ; Niehaus, Thomas A. ; Li, Z.-S.


Two organic dyes (LS-1 and IQ4) containing identical electron donor and acceptor units but distinct π units result in significantly different power conversion efficiency of the corresponding dye-sensitized solar cells (DSSCs): LS-1, 4.4%, and IQ4, 9.2%. Herein, we combine first-principle calculations and molecular dynamics to explore the aggregation effects of LS-1 and IQ4 by comparing their ...


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