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  Nuclear dynamics of singlet exciton fission in pentacene single crystals

Seiler, H., Krynski, M., Zahn, D., Hammer, S., Windsor, Y. W., Vasileiadis, T., et al. (2021). Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances, 7(26): eabg0869. doi:10.1126/sciadv.abg0869.

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 Creators:
Seiler, Helene1, Author              
Krynski, Marcin2, Author              
Zahn, Daniela1, Author              
Hammer, Sebastian3, Author
Windsor, Yaov William1, Author              
Vasileiadis, Thomas1, Author              
Pflaum, Jens3, 4, Author
Ernstorfer, Ralph1, Author              
Rossi, Mariana2, 5, Author              
Schwoerer, Heinrich5, Author
Affiliations:
1Physical Chemistry, Fritz Haber Institute, Max Planck Society, ou_634546              
2NOMAD, Fritz Haber Institute, Max Planck Society, ou_3253022              
3Julius-Maximilians-Universität, Experimental Physics VI, Am Hubland, 97074 Würzburg, Germany, ou_persistent22              
4Bayerisches Zentrum für Angewandte Energieforschung, Magdalene-Schoch-Straße 3, 97074 Würzburg, Germany, ou_persistent22              
5Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, Luruper Chaussee 149, Geb. 99 (CFEL), 22761 Hamburg, DE, ou_1938284              

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Free keywords: Physics, Chemical Physics, physics.chem-ph, Condensed Matter, Materials Science, cond-mat.mtrl-sci
 Abstract: Singlet exciton fission (SEF) is a key process in the development of efficient opto-electronic devices. An aspect that is rarely probed directly, and yet has a tremendous impact on SEF properties, is the nuclear structure and dynamics involved in this process. Here we directly observe the nuclear dynamics accompanying the SEF process in single crystal pentacene using femtosecond electron diffraction. The data reveal coherent atomic motions at 1 THz, incoherent motions, and an anisotropic lattice distortion representing the polaronic character of the triplet excitons. Combining molecular dynamics simulations, time-dependent density functional theory and experimental structure factor analysis, the coherent motions are identified as collective sliding motions of the pentacene molecules along their long axis. Such motions modify the excitonic coupling between adjacent molecules. Our findings reveal that long-range motions play a decisive part in the disintegration of the electronically correlated triplet pairs, and shed light on why SEF occurs on ultrafast time scales.

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Language(s): eng - English
 Dates: 2020-11-242020-12-092021-05-142021-06-25
 Publication Status: Published online
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2011.12016
DOI: 10.1126/sciadv.abg0869
 Degree: -

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Project name : FLATLAND - Electron-lattice-spin correlations and many-body phenomena in 2D semiconductors and related heterostructures
Grant ID : 682843
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Science Advances
  Other : Sci. Adv.
Source Genre: Journal
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Publ. Info: Washington : AAAS
Pages: 10 Volume / Issue: 7 (26) Sequence Number: eabg0869 Start / End Page: - Identifier: ISSN: 2375-2548
CoNE: https://pure.mpg.de/cone/journals/resource/2375-2548