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Efficient Separation of Photogenerated Charges in a Ferroelectric Molecular Wire: Nonadiabatic Dynamics Study on 3,5-Dicyano-1,7-dimethylopyrrolo[3,2-f]indole Trimer

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cris.lastimport.scopus2024-02-12T19:47:28Z
dc.abstract.enIn this work we propose and verify computationally a novel idea of spontaneous separation of charges photo-generated in a highly polar molecular “wire”. The nuclear and electronic structure of the investigated system, considering the evolution of charge carriers, are characterized at the semi-empirical OM2/MRCI level of theory. Results point to the conclusion that 90% of optically prepared excitons break into charge carriers (holes and electrons) localized on the opposite monomeric units of the trimer on a timescale of 30 fs. Our findings could be helpful in the design of photoactive and conducting components for molecular photovoltaic applications.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorJankowska, Joanna
dc.contributor.authorSobolewski, Andrzej
dc.date.accessioned2024-01-24T22:31:46Z
dc.date.available2024-01-24T22:31:46Z
dc.date.issued2019
dc.description.financeNie dotyczy
dc.description.number4
dc.description.volume3
dc.identifier.doi10.1002/CPTC.201800222
dc.identifier.issn2367-0932
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/105879
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofChemPhotoChem
dc.relation.pages187-192
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.encharge separation
dc.subject.enferroelectric polymers
dc.subject.enmolecular photovoltaics
dc.subject.enmolecular wire
dc.subject.ennonadiabatic molecular dynamics
dc.titleEfficient Separation of Photogenerated Charges in a Ferroelectric Molecular Wire: Nonadiabatic Dynamics Study on 3,5-Dicyano-1,7-dimethylopyrrolo[3,2-f]indole Trimer
dc.typeJournalArticle
dspace.entity.typePublication