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  Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals

Seiler, H., Krynski, M., Zahn, D., Hammer, S., Windsor, Y. W., Vasileiadis, T., et al. (2020). Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals.

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2011.12016.pdf (Preprint), 6MB
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2011.12016.pdf
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https://arxiv.org/abs/2011.12016 (Preprint)
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 Creators:
Seiler, H.1, Author
Krynski, M.1, Author
Zahn, D.1, Author
Hammer, S.2, Author
Windsor, Y. W.1, Author
Vasileiadis, T.1, Author
Pflaum, J.2, Author
Ernstorfer, R.1, Author
Rossi, M.1, 3, Author              
Schwoerer, H.4, Author              
Affiliations:
1Fritz-Haber-Institut der Max-Planck-Gesellschaft, ou_persistent22              
2Julius-Maximilians-Universität, Experimental Physics VI, ou_persistent22              
3Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3185035              
4Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              

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 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 timescales.

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Language(s): eng - English
 Dates: 2020-11-24
 Publication Status: Published online
 Pages: 24
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: arXiv: 2011.12016
 Degree: -

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