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dc.contributor.authorSini, Gjergji
dc.contributor.authorSchubert, Marcel
dc.contributor.authorRisko, Chad
dc.contributor.authorRoland, Steffen
dc.contributor.authorLee, Olivia
dc.contributor.authorChen, Zhihua
dc.contributor.authorRichter, Thomas
dc.contributor.authorDolfen, Daniel
dc.contributor.authorCoropceanu, Veaceslav
dc.contributor.authorLudwigs, Sabine
dc.contributor.authorScherf, Ullrich
dc.contributor.authorFacchetti, Antonio
dc.contributor.authorFréchet, Jean
dc.contributor.authorNeher, Dieter
dc.identifier.citationSini , G , Schubert , M , Risko , C , Roland , S , Lee , O , Chen , Z , Richter , T , Dolfen , D , Coropceanu , V , Ludwigs , S , Scherf , U , Facchetti , A , Fréchet , J & Neher , D 2018 , ' On the molecular origin of charge separation at the donor-acceptor interface ' , Advanced Energy Materials , vol. 8 , no. 12 , 1702232 .
dc.identifier.otherPURE: 251640092
dc.identifier.otherPURE UUID: 492ae7c4-f14d-4da5-a438-484e4e7b89c3
dc.identifier.otherScopus: 85040762397
dc.identifier.otherORCID: /0000-0002-8739-4852/work/41026490
dc.identifier.otherWOS: 000433706700018
dc.descriptionC.R. thanks the University of Kentucky Vice President for Research and the Department of the Navy, Office of Naval Research (Award No. N00014-16-1-2985) for support. V.C. thanks the Department of the Navy, Office of Naval Research (Awards Nos. N00014-14-1-0580 and N00014-16-1-2520) for support. M.S. and D.D. acknowledge funding by the German Science Foundation through the SPP 1355 “Elementary Processes in Organic Photovoltaics.” The research data supporting this paper can be accessed at
dc.description.abstractFullerene-based acceptors have dominated organic solar cells for almost two decades. It is only within the last few years that alternative acceptors rival their dominance, introducing much more flexibility in the optoelectronic properties of these material blends. However, a fundamental physical understanding of the processes that drive charge separation at organic heterojunctions is still missing but urgently needed to direct further material improvements. Here we use a combined experimental and theoretical approach to understand the intimate mechanisms by which molecular structure contributes to exciton dissociation, charge separation, and charge recombination at the donor-acceptor (D-A) interface. We use model systems comprised of polythiophene-based donor and rylene diimide-based acceptor polymers and perform a detailed density functional theory (DFT) investigation. The results point to the roles that geometric deformations and direct-contact intermolecular polarization play in establishing a driving force (energy gradient) for the optoelectronic processes taking place at the interface. A substantial impact for this driving force is found to stem from polymer deformations at the interface, a finding that can clearly lead to new design approaches in the development of the next generation of conjugated polymers and small molecules.
dc.relation.ispartofAdvanced Energy Materialsen
dc.rights© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at
dc.subjectPolymer solar cellsen
dc.subjectOrganic photovoltaicsen
dc.subjectPhotocurrent generationen
dc.subjectDonor-acceptor interfacesen
dc.subjectNonfullerene acceptorsen
dc.subjectEnergy gradientsen
dc.subjectDriving forceen
dc.subjectGeometrical deformationsen
dc.subjectQC Physicsen
dc.subjectQD Chemistryen
dc.subjectTK Electrical engineering. Electronics Nuclear engineeringen
dc.titleOn the molecular origin of charge separation at the donor-acceptor interfaceen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Physics and Astronomyen
dc.description.statusPeer revieweden

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