File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Coherent Real-Space Charge Transport Across a Donor−Acceptor Interface Mediated by Vibronic Couplings

TitleCoherent Real-Space Charge Transport Across a Donor−Acceptor Interface Mediated by Vibronic Couplings
Authors
Issue Date2019
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/nanolett
Citation
Nano Letters, 2019, v. 19 n. 12, p. 8630-8637 How to Cite?
AbstractThere is growing experimental and theoretical evidence that vibronic couplings, couplings between electronic and nuclear degrees of freedom, play a fundamental role in ultrafast excited-state dynamics in organic donor–acceptor hybrids. Whereas vibronic coupling has been shown to support charge separation at donor–acceptor interfaces, so far, little is known about its role in the real-space transport of charges in such systems. Here we theoretically study charge transport in thiophene:fullerene stacks using time-dependent density functional tight-binding theory combined with Ehrenfest molecular dynamics for open systems. Our results reveal coherent oscillations of the charge density between neighboring donor sites, persisting for ∼200 fs and promoting charge transport within the polymer stacks. At the donor–acceptor interface, vibronic wave packets are launched, propagating coherently over distances of more than 3 nm into the acceptor region. This supports previous experimental observations of long-range ballistic charge-carrier motion in organic photovoltaic systems and highlights the importance of vibronic coupling engineering as a concept for tailoring the functionality of hybrid organic devices.
Persistent Identifierhttp://hdl.handle.net/10722/293261
ISSN
2023 Impact Factor: 9.6
2023 SCImago Journal Rankings: 3.411
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorXu, Z-
dc.contributor.authorZhou, Y-
dc.contributor.authorGrob, L-
dc.contributor.authorDe Sio, A-
dc.contributor.authorYam, CY-
dc.contributor.authorLienau, C-
dc.contributor.authorFrauenheim, T-
dc.contributor.authorChen, G-
dc.date.accessioned2020-11-23T08:14:10Z-
dc.date.available2020-11-23T08:14:10Z-
dc.date.issued2019-
dc.identifier.citationNano Letters, 2019, v. 19 n. 12, p. 8630-8637-
dc.identifier.issn1530-6984-
dc.identifier.urihttp://hdl.handle.net/10722/293261-
dc.description.abstractThere is growing experimental and theoretical evidence that vibronic couplings, couplings between electronic and nuclear degrees of freedom, play a fundamental role in ultrafast excited-state dynamics in organic donor–acceptor hybrids. Whereas vibronic coupling has been shown to support charge separation at donor–acceptor interfaces, so far, little is known about its role in the real-space transport of charges in such systems. Here we theoretically study charge transport in thiophene:fullerene stacks using time-dependent density functional tight-binding theory combined with Ehrenfest molecular dynamics for open systems. Our results reveal coherent oscillations of the charge density between neighboring donor sites, persisting for ∼200 fs and promoting charge transport within the polymer stacks. At the donor–acceptor interface, vibronic wave packets are launched, propagating coherently over distances of more than 3 nm into the acceptor region. This supports previous experimental observations of long-range ballistic charge-carrier motion in organic photovoltaic systems and highlights the importance of vibronic coupling engineering as a concept for tailoring the functionality of hybrid organic devices.-
dc.languageeng-
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/nanolett-
dc.relation.ispartofNano Letters-
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in [JournalTitle], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].-
dc.titleCoherent Real-Space Charge Transport Across a Donor−Acceptor Interface Mediated by Vibronic Couplings-
dc.typeArticle-
dc.identifier.emailChen, G: ghchen@hku.hk-
dc.identifier.authorityChen, G=rp00671-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/acs.nanolett.9b03194-
dc.identifier.pmid31698905-
dc.identifier.scopuseid_2-s2.0-85075134984-
dc.identifier.hkuros318815-
dc.identifier.volume19-
dc.identifier.issue12-
dc.identifier.spage8630-
dc.identifier.epage8637-
dc.identifier.isiWOS:000502687500035-
dc.publisher.placeUnited States-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats