Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells

Title
Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells
Authors
전지원박영춘한상수William A. Goddard, III이윤섭Hyungjun Kim
Keywords
Dye-Sensitized Solar Cell; Dye Regeneration; Molecular Dynamics; Electron Transfer
Issue Date
2014-12
Publisher
Journal of Physical Chemistry Letters
Citation
VOL 5, NO 24, 4285-4290
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–/I3– 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 TiO2−dye−electrolyte interfacial systems for better performing DSSCs.
URI
http://pubs.kist.re.kr/handle/201004/49195
ISSN
19487185
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KIST Publication > Article
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