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

Author

Listed:
  • 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)
    Present address: Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2)

  • Michael R. Wasielewski

    (Northwestern University)

  • Dirk M. Guldi

    (Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU))

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.

Suggested Citation

  • 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 Ha, 2017. "Unified model for singlet fission within a non-conjugated covalent pentacene dimer," Nature Communications, Nature, vol. 8(1), pages 1-8, August.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_ncomms15171
    DOI: 10.1038/ncomms15171
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