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  Dissociation and localization dynamics of charge transfer excitons at a donor-acceptor interface

Duan, H.-G., Jha, A., Tiwari, V., Miller, R. J. D., & Thorwart, M. (2020). Dissociation and localization dynamics of charge transfer excitons at a donor-acceptor interface. Chemical Physics, 528: 110525. doi:10.1016/j.chemphys.2019.110525.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-DD4A-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-F627-B
Genre: Journal Article

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The publisher's version is accessible online for unknown reasons. (2019-11-04)

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 Creators:
Duan, H.-G.1, 2, 3, Author              
Jha, A.2, Author              
Tiwari, V.2, 4, Author              
Miller, R. J. D.2, 3, 5, Author              
Thorwart, M.1, 3, Author
Affiliations:
1I. Institut für Theoretische Physik, Universität Hamburg, ou_persistent22              
2Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
3The Hamburg Center for Ultrafast Imaging, ou_persistent22              
4Department of Chemistry, University of Hamburg, ou_persistent22              
5The Departments of Chemistry and Physics, University of Toronto, ou_persistent22              

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 Abstract: We study the quantum dissipative dynamics of charge transfer excitons localizing and dissociating at the interface of a molecular heterojunction typical for organic photovoltaics. The excitons dynamics can be separated into a short-time regime with short-lived electronic coherence and a long-time regime with a slowly decaying incoherent dynamics. On the short time scale (<300 femtoseconds), the excitons are coherently delocalized along the molecular chain. On a long time scale (few picoseconds), charges get localized and relax to the lowest-energy charge transfer state. However, the long-time dynamics still involves excitons which are delocalized along the chain. This is favored by the strong coherent mixing of states on the charge transfer manifold. Furthermore, molecular vibrations dramatically hamper electron-hole separation. Our work thus may motivate the design of new materials with a more rigid molecular backbone.

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Language(s): eng - English
 Dates: 2019-09-012019-05-012019-09-092019-09-122020-01-01
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.chemphys.2019.110525
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Project name : This work was supported by the Max Planck Society and the Excellence Cluster “The Hamburg Center for Ultrafast Imaging – Structure, Dynamics and Control of Matter at the Atomic Scale” of the Deutsche Forschungsgemeinschaft.
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Title: Chemical Physics
  Other : Chem. Phys.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 528 Sequence Number: 110525 Start / End Page: - Identifier: ISSN: 0301-0104
CoNE: https://pure.mpg.de/cone/journals/resource/954925509371