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Article: Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell

TitleRevealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell
Authors
Issue Date2021
PublisherAmerican Association for the Advancement of Science: Science Advances. The Journal's web site is located at http://www.scienceadvances.org/
Citation
Science Advances, 2021, v. 7 n. 25, p. article no. eabf7672 How to Cite?
AbstractUsing an innovative quantum mechanical method for an open quantum system, we observe in real time and space the generation, migration, and dissociation of electron-hole pairs, transport of electrons and holes, and current emergence in an organic photovoltaic cell. Ehrenfest dynamics is used to study photoexcitation of thiophene:fullerene stacks coupled with a time-dependent density functional tight-binding method. Our results display the generation of an electron-hole pair in the donor and its subsequent migration to the donor-acceptor interface. At the interface, electrons transfer from the lowest unoccupied molecular orbitals (LUMOs) of thiophenes to the second LUMOs of fullerene. Further migration of electrons and holes leads to the emergence of current. These findings support previous experimental evidence of coherent couplings between electronic and vibrational degrees of freedom and are expected to stimulate further work toward exploring the interplay between electron-hole pair (exciton) binding and vibronic coupling for charge separation and transport.
Persistent Identifierhttp://hdl.handle.net/10722/305218
ISSN
2023 Impact Factor: 11.7
2023 SCImago Journal Rankings: 4.483
PubMed Central ID
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorXU, Z-
dc.contributor.authorZHOU, Y-
dc.contributor.authorYam, CY-
dc.contributor.authorGroB, L-
dc.contributor.authorDe Sio, A-
dc.contributor.authorFrauenheim, T-
dc.contributor.authorLienau, C-
dc.contributor.authorChen, G-
dc.date.accessioned2021-10-20T10:06:19Z-
dc.date.available2021-10-20T10:06:19Z-
dc.date.issued2021-
dc.identifier.citationScience Advances, 2021, v. 7 n. 25, p. article no. eabf7672-
dc.identifier.issn2375-2548-
dc.identifier.urihttp://hdl.handle.net/10722/305218-
dc.description.abstractUsing an innovative quantum mechanical method for an open quantum system, we observe in real time and space the generation, migration, and dissociation of electron-hole pairs, transport of electrons and holes, and current emergence in an organic photovoltaic cell. Ehrenfest dynamics is used to study photoexcitation of thiophene:fullerene stacks coupled with a time-dependent density functional tight-binding method. Our results display the generation of an electron-hole pair in the donor and its subsequent migration to the donor-acceptor interface. At the interface, electrons transfer from the lowest unoccupied molecular orbitals (LUMOs) of thiophenes to the second LUMOs of fullerene. Further migration of electrons and holes leads to the emergence of current. These findings support previous experimental evidence of coherent couplings between electronic and vibrational degrees of freedom and are expected to stimulate further work toward exploring the interplay between electron-hole pair (exciton) binding and vibronic coupling for charge separation and transport.-
dc.languageeng-
dc.publisherAmerican Association for the Advancement of Science: Science Advances. The Journal's web site is located at http://www.scienceadvances.org/-
dc.relation.ispartofScience Advances-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.titleRevealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell-
dc.typeArticle-
dc.identifier.emailChen, G: ghchen@hku.hk-
dc.identifier.authorityChen, G=rp00671-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1126/sciadv.abf7672-
dc.identifier.pmid34144986-
dc.identifier.pmcidPMC8213226-
dc.identifier.scopuseid_2-s2.0-85108359955-
dc.identifier.hkuros327781-
dc.identifier.volume7-
dc.identifier.issue25-
dc.identifier.spagearticle no. eabf7672-
dc.identifier.epagearticle no. eabf7672-
dc.identifier.isiWOS:000664958400025-
dc.publisher.placeUnited States-

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