Rapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells

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dc.contributor.authorJeon, Jiwonko
dc.contributor.authorPark, Young-Choonko
dc.contributor.authorHan, Sang Sooko
dc.contributor.authorGoddard, William A., IIIko
dc.contributor.authorLee, Yoon-Supko
dc.contributor.authorKim, Hyung-Junko
dc.date.accessioned2015-04-07T02:44:48Z-
dc.date.available2015-04-07T02:44:48Z-
dc.date.created2015-02-05-
dc.date.created2015-02-05-
dc.date.issued2014-12-
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.5, no.24, pp.4285 - 4290-
dc.identifier.issn1948-7185-
dc.identifier.urihttp://hdl.handle.net/10203/195130-
dc.description.abstractDuring 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.-
dc.languageEnglish-
dc.publisherAMER CHEMICAL SOC-
dc.subjectSPHERE ELECTRON-TRANSFER-
dc.subjectTIO2 FILMS-
dc.subjectAB-INITIO-
dc.subjectIODIDE-
dc.subjectDYNAMICS-
dc.subjectEFFICIENCY-
dc.subjectINJECTION-
dc.subjectOXIDATION-
dc.subjectCOST-
dc.titleRapid Dye Regeneration Mechanism of Dye-Sensitized Solar Cells-
dc.typeArticle-
dc.identifier.wosid000346759700010-
dc.identifier.scopusid2-s2.0-84918772966-
dc.type.rimsART-
dc.citation.volume5-
dc.citation.issue24-
dc.citation.beginningpage4285-
dc.citation.endingpage4290-
dc.citation.publicationnameJOURNAL OF PHYSICAL CHEMISTRY LETTERS-
dc.identifier.doi10.1021/jz502197b-
dc.contributor.localauthorLee, Yoon-Sup-
dc.contributor.localauthorKim, Hyung-Jun-
dc.contributor.nonIdAuthorHan, Sang Soo-
dc.contributor.nonIdAuthorGoddard, William A., III-
dc.type.journalArticleArticle-
dc.subject.keywordPlusSPHERE ELECTRON-TRANSFER-
dc.subject.keywordPlusTIO2 FILMS-
dc.subject.keywordPlusAB-INITIO-
dc.subject.keywordPlusIODIDE-
dc.subject.keywordPlusDYNAMICS-
dc.subject.keywordPlusEFFICIENCY-
dc.subject.keywordPlusINJECTION-
dc.subject.keywordPlusOXIDATION-
dc.subject.keywordPlusCOST-
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