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Published December 18, 2014 | Supplemental Material
Journal Article Open

Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells

Abstract

During the light-harvesting process of dye-sensitized solar cells (DSSCs), the hole localized on the dye after the charge separation yields an oxidized dye, D^+. The fast regeneration of D^+ using the redox pair (typically the I^–/I_(3)^– couple) is critical for the efficient DSSCs. However, the kinetic processes of dye regeneration remain uncertain, still promoting vigorous debates. Here, we use molecular dynamics simulations to determine that the inner-sphere electron-transfer pathway provides a rapid dye regeneration route of ∼4 ps, where penetration of I^− next to D^+ enables an immediate electron transfer, forming a kinetic barrier. This explains the recently reported ultrafast dye regeneration rate of a few picoseconds determined experimentally. We expect that our MD based comprehensive understanding of the dye regeneration mechanism will provide a helpful guideline in designing TiO_2−dye−electrolyte interfacial systems for better performing DSSCs.

Additional Information

© 2014 American Chemical Society. Received: October 16, 2014; accepted: November 25, 2014; published: November 25, 2014. This work was mostly supported by the Global Frontier R&D Program (2013M3A6B1078884) of Center for Hybrid Interface Materials (HIM) funded by the Ministry of Science, ICT & Future Planning. S.S.H. thanks the financial support from the Korea Institute of Science and Technology (Grant No. 2E24630). W.A.G. received support from the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993.

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Supplemental Material - jz502197b_si_002.htm

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