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  Intermolecular vibrations mediate ultrafast singlet fission

Duan, H.-G., Jha, A., Li, X., Tiwari, V., Ye, H., Nayak, P. K., et al. (2020). Intermolecular vibrations mediate ultrafast singlet fission. Science Advances, 6(38): eabb0052. doi:10.1126/sciadv.abb0052.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-EAA3-A Version Permalink: http://hdl.handle.net/21.11116/0000-0007-0A52-2
Genre: Journal Article

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© the Author(s), some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.
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https://arxiv.org/abs/1910.03338 (Preprint)
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https://dx.doi.org/10.1126/sciadv.abb0052 (Publisher version)
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 Creators:
Duan, H.-G.1, 2, 3, Author              
Jha, A.1, Author              
Li, X.4, Author
Tiwari, V.1, 5, Author              
Ye, H.6, Author
Nayak, P. K.7, Author
Zhu, X.-L.4, Author
Li, Z.1, 8, Author              
Martinez, T. J.4, 9, Author
Thorwart, M.2, 3, Author
Miller, R. J. D.1, 3, 10, Author              
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2I. Institut für Theoretische Physik, Universität Hamburg, ou_persistent22              
3The Hamburg Center for Ultrafast Imaging, ou_persistent22              
4Department of Chemistry and PULSE Institute, Stanford University, ou_persistent22              
5Department of Chemistry, University of Hamburg, ou_persistent22              
6Clarendon Laboratory, Department of Physics, University of Oxford, ou_persistent22              
7TIFR Centre for Interdisciplinary Sciences, ou_persistent22              
8State Key Laboratory for Mesoscopic Physics, School of Physics, Peking University, ou_persistent22              
9SLAC National Accelerator Laboratory, Menlo Park, ou_persistent22              
10Departments of Chemistry and Physics, University of Toronto, ou_persistent22              

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 Abstract: Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors that converts one spin-singlet exciton to two triplet excitons. It offers the potential to enhance solar energy conversion by circumventing the Shockley-Queisser limit on efficiency. We study the primary steps of singlet fission in a pentacene film by using a combination of TG and 2D electronic spectroscopy complemented by quantum chemical and nonadiabatic dynamics calculations. We show that the coherent vibrational dynamics induces the ultrafast transition from the singlet excited electronic state to the triplet-pair state via a degeneracy of potential energy surfaces, i.e., a multidimensional conical intersection. Significant vibronic coupling of the electronic wave packet to a few key intermolecular rocking modes in the low-frequency region connect the excited singlet and triplet-pair states. Along with high-frequency local vibrations acting as tuning modes, they open a new channel for the ultrafast exciton transfer through the resulting conical intersection.

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Language(s): eng - English
 Dates: 2020-01-222020-07-312020-09-18
 Publication Status: Published online
 Pages: -
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 Rev. Type: Peer
 Identifiers: arXiv: 1910.03338
DOI: 10.1126/sciadv.abb0052
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Title: Science Advances
  Other : Sci. Adv.
Source Genre: Journal
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Publ. Info: Washington : AAAS
Pages: - Volume / Issue: 6 (38) Sequence Number: eabb0052 Start / End Page: - Identifier: ISSN: 2375-2548
CoNE: https://pure.mpg.de/cone/journals/resource/2375-2548