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dc.contributor.authorZarate X.
dc.contributor.authorSaavedra-Torres M.
dc.contributor.authorRodriguez-Serrano A.
dc.contributor.authorGomez T.
dc.contributor.authorSchott E.
dc.date.accessioned2020-09-02T22:30:24Z
dc.date.available2020-09-02T22:30:24Z
dc.date.issued2018
dc.identifier10.1002/jcc.25136
dc.identifier.citation39, 11, 685-698
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6572
dc.descriptionThe possibility of dye charge recombination in DSSCs remains a challenge for the field. This consists of: (a) back-transfer from the TiO2 to the oxidized dye and (b) intermolecular electron transfer between dyes. The latter is attributed to dye aggregation due to dimeric conformations. This leads to poor electron injection which decreases the photocurrent conversion efficiency. Most organic sensitizers are characterized by an Acceptor-Bridge-Donor (A-Bridge-D) arrangement that is commonly employed to provide charge separation and, therefore, lowering the unwanted back-transfer. Here, we address the intermolecular electron transfer by studying the dimerization and photovoltaic performance of a group of A-Bridge-D structured dyes. Specifically, eight famous sulfur containing π-bridges were analyzed (A and D remained fixed). Through quantum mechanical and molecular dynamics approaches, it was found that the formation of weakly stabilized dimers is allowed. The dyes with covalently bonded and fused thiophene rings as Bridges, 6d and 7d as well as 8d with a fluorene, would present high aggregation and, therefore, high probability of recombination processes. Conversely, using TiO2 cluster and surface models, delineated the shortest bridges to improve the adsorption energy and the stability of the system. Finally, the elongation of the bridge up to 2 and 3 units and their photovoltaic parameters were studied. These results showed that all the sensitizers are able to provide similar photocurrent outcomes, regardless of whether the bridge is elongated. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectaggregation
dc.subjectdye sensitized solar cell
dc.subjectmetal-free organic dyes
dc.subjectTD-DFT
dc.subjectAgglomeration
dc.subjectDimerization
dc.subjectDimers
dc.subjectElectron transitions
dc.subjectMolecular dynamics
dc.subjectQuantum theory
dc.subjectSystem stability
dc.subjectThiophene
dc.subjectTitanium compounds
dc.subjectTitanium dioxide
dc.subjectCharge recombinations
dc.subjectDimeric conformations
dc.subjectIntermolecular electron transfer
dc.subjectMetal free organic dyes
dc.subjectPhotovoltaic parameters
dc.subjectPhotovoltaic performance
dc.subjectRecombination process
dc.subjectTD-DFT
dc.subjectDye-sensitized solar cells
dc.titleExploring the relevance of thiophene rings as bridge unit in acceptor-bridge-donor dyes on self-aggregation and performance in DSSCs
dc.typeArticle


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