Unified model for singlet fission within a non-conjugated covalent pentacene dimer

Bettina S. Basel, Johannes Zirzlmeier, Constantin Hetzer, Brian T. Phelan, Matthew D. Krzyaniak, S. Rajagopala Reddy, Pedro B. Coto, Noah E. Horwitz, Ryan M. Young, Fraser J. White, Frank Hampel, Timothy Clark, Michael Thoss, Rik R. Tykwinski (), Michael R. Wasielewski () and Dirk M. Guldi ()
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Bettina S. Basel: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Johannes Zirzlmeier: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Constantin Hetzer: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Brian T. Phelan: Northwestern University
Matthew D. Krzyaniak: Northwestern University
S. Rajagopala Reddy: Institute for Theoretical Physics & Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Pedro B. Coto: Institute for Theoretical Physics & Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Noah E. Horwitz: Northwestern University
Ryan M. Young: Northwestern University
Fraser J. White: Rigaku Europe, Unit B6, Chaucer Business Park, Watery Lane, Kemsing, Sevenoaks TN15 6QY, UK
Frank Hampel: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Timothy Clark: Friedrich-Alexander-Universität Erlangen-Nürnberg
Michael Thoss: Institute for Theoretical Physics & Interdisciplinary Center for Molecular Materials (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Rik R. Tykwinski: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Michael R. Wasielewski: Northwestern University
Dirk M. Guldi: Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)

Nature Communications, 2017, vol. 8, issue 1, 1-8

Abstract: Abstract When molecular dimers, crystalline films or molecular aggregates absorb a photon to produce a singlet exciton, spin-allowed singlet fission may produce two triplet excitons that can be used to generate two electron–hole pairs, leading to a predicted ∼50% enhancement in maximum solar cell performance. The singlet fission mechanism is still not well understood. Here we report on the use of time-resolved optical and electron paramagnetic resonance spectroscopy to probe singlet fission in a pentacene dimer linked by a non-conjugated spacer. We observe the key intermediates in the singlet fission process, including the formation and decay of a quintet state that precedes formation of the pentacene triplet excitons. Using these combined data, we develop a single kinetic model that describes the data over seven temporal orders of magnitude both at room and cryogenic temperatures.

Date: 2017
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DOI: 10.1038/ncomms15171

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