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Optical Properties of Donor–Acceptor Conjugated Copolymers: A Computational Study

dc.rights.licenseopen
hal.structure.identifierLaboratoire de Chimie des Polymères Organiques [LCPO]
hal.structure.identifierTeam 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
dc.contributor.authorFRADON, Alexis
hal.structure.identifierTeam 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
hal.structure.identifierLaboratoire de Chimie des Polymères Organiques [LCPO]
dc.contributor.authorCLOUTET, Eric
IDREF: 151048681
hal.structure.identifierLaboratoire de Chimie des Polymères Organiques [LCPO]
hal.structure.identifierTeam 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
dc.contributor.authorHADZIIOANNOU, Georges
hal.structure.identifierLaboratoire de Chimie des Polymères Organiques [LCPO]
hal.structure.identifierTeam 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
dc.contributor.authorBROCHON, Cyril
hal.structure.identifierInstitut des Sciences Moléculaires [ISM]
dc.contributor.authorCASTET, Frédéric
dc.date.accessioned2020
dc.date.available2020
dc.date.issued2017
dc.identifier.issn0009-2614
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/20122
dc.description.abstractEnTDDFT calculations are associated to an extrapolation scheme to predict the optical properties of twelve donor-acceptor copolymers, in which carbazole, benzodithiophene or cyclopentadithiophene donor subunits are combined to benzofurazane, benzothiadiazole or diketopyrrolopyrrole acceptor moieties. Relative excitation energies and absorption strengths are rationalized in terms of geometrical, electronic and optical descriptors. It is shown that the combination of a cyclopentadithiophene with a diketopyrrolopyrrole leads to the lowest excitation energy and highest light absorption efficiency within the series. However, combining cyclopentadithiophene and benzodithiophene subunits appears as more efficient for solar cell applications due to better energy level alignment with respect to PCBM.
dc.language.isoen
dc.publisherElsevier
dc.subject.ensolar cell
dc.subject.endonor-acceptor copolymer
dc.subject.enTDDFT
dc.title.enOptical Properties of Donor–Acceptor Conjugated Copolymers: A Computational Study
dc.typeArticle de revue
dc.identifier.doi10.1016/j.cplett.2017.04.016
dc.subject.halChimie/Polymères
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalChemical Physics Letters
bordeaux.page9-16
bordeaux.volume678
bordeaux.hal.laboratoriesLaboratoire de Chimie des Polymères Organiques (LCPO) - UMR 5629*
bordeaux.institutionBordeaux INP
bordeaux.institutionUniversité de Bordeaux
bordeaux.peerReviewedoui
hal.identifierhal-01505581
hal.version1
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01505581v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics%20Letters&rft.date=2017&rft.volume=678&rft.spage=9-16&rft.epage=9-16&rft.eissn=0009-2614&rft.issn=0009-2614&rft.au=FRADON,%20Alexis&CLOUTET,%20Eric&HADZIIOANNOU,%20Georges&BROCHON,%20Cyril&CASTET,%20Fr%C3%A9d%C3%A9ric&rft.genre=article


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