Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells
- Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells
- 전지원; 박영춘; 한상수; William A. Goddard, III; 이윤섭; Hyungjun Kim
- Dye-Sensitized Solar Cell; Dye Regeneration; Molecular Dynamics; Electron Transfer
- Issue Date
- Journal of Physical Chemistry Letters
- VOL 5, NO 24, 4285-4290
- 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.
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