Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells

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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 similar to 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.
Publisher
AMER CHEMICAL SOC
Issue Date
2014-12
Language
English
Article Type
Article
Keywords

SPHERE ELECTRON-TRANSFER; TIO2 FILMS; AB-INITIO; IODIDE; DYNAMICS; EFFICIENCY; INJECTION; OXIDATION; COST

Citation

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.24, pp.4285 - 4290

ISSN
1948-7185
DOI
10.1021/jz502197b
URI
http://hdl.handle.net/10203/195130
Appears in Collection
CH-Journal Papers(저널논문)EEW-Journal Papers(저널논문)
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