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

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 B50% 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. In conclusion, 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.

Authors:
 [1];  [1];  [1];  [2];  [2];  [1];  [1];  [2];  [2];  [3];  [1];  [1];  [1];  [4];  [2];  [1]
  1. Friedrich-Alexander-Univ. Erlangen-Nurnberg (FAU), Erlangen (Germany)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Rigaku Europe, Sevenoaks (United Kingdom)
  4. Friedrich-Alexander-Univ. Erlangen-Nurnberg (FAU), Erlangen (Germany); Univ. of Alberta, Edmonton, AB (Canada)
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1389775
Grant/Contract Number:  
FG02-99ER14999
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Excited states; Spectrophotometry

Citation Formats

Basel, Bettina S., Zirzlmeier, Johannes, Hetzer, Constantin, Phelan, Brian T., Krzyaniak, Matthew D., Reddy, S. Rajagopala, Coto, Pedro B., Horwitz, Noah E., Young, Ryan M., White, Fraser J., Hampel, Frank, Clark, Timothy, Thoss, Michael, Tykwinski, Rik R., Wasielewski, Michael R., and Guldi, Dirk M. Unified model for singlet fission within a non-conjugated covalent pentacene dimer. United States: N. p., 2017. Web. doi:10.1038/ncomms15171.
Basel, Bettina S., Zirzlmeier, Johannes, Hetzer, Constantin, Phelan, Brian T., Krzyaniak, Matthew D., Reddy, S. Rajagopala, Coto, Pedro B., Horwitz, Noah E., Young, Ryan M., White, Fraser J., Hampel, Frank, Clark, Timothy, Thoss, Michael, Tykwinski, Rik R., Wasielewski, Michael R., & Guldi, Dirk M. Unified model for singlet fission within a non-conjugated covalent pentacene dimer. United States. doi:10.1038/ncomms15171.
Basel, Bettina S., Zirzlmeier, Johannes, Hetzer, Constantin, Phelan, Brian T., Krzyaniak, Matthew D., Reddy, S. Rajagopala, Coto, Pedro B., Horwitz, Noah E., Young, Ryan M., White, Fraser J., Hampel, Frank, Clark, Timothy, Thoss, Michael, Tykwinski, Rik R., Wasielewski, Michael R., and Guldi, Dirk M. Thu . "Unified model for singlet fission within a non-conjugated covalent pentacene dimer". United States. doi:10.1038/ncomms15171. https://www.osti.gov/servlets/purl/1389775.
@article{osti_1389775,
title = {Unified model for singlet fission within a non-conjugated covalent pentacene dimer},
author = {Basel, Bettina S. and Zirzlmeier, Johannes and Hetzer, Constantin and Phelan, Brian T. and Krzyaniak, Matthew D. and Reddy, S. Rajagopala and Coto, Pedro B. and Horwitz, Noah E. and Young, Ryan M. and White, Fraser J. and Hampel, Frank and Clark, Timothy and Thoss, Michael and Tykwinski, Rik R. and Wasielewski, Michael R. and Guldi, Dirk M.},
abstractNote = {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 B50% 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. In conclusion, 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.},
doi = {10.1038/ncomms15171},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {2017},
month = {5}
}

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Cited by: 43 works
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Figures / Tables:

Figure 1 Figure 1: | Molecular and solid-state structures. (a) Chemical structures of the pentacene monomer (TIBS) and dimer (NC). (b) X-ray crystallographic structure of NC illustrating the arrangement and proximity of the two pentacenes.

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    Works referencing / citing this record:

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    • Lukman, Steven; Musser, Andrew J.; Chen, Kai
    • Advanced Functional Materials, Vol. 25, Issue 34
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    journal, December 2015


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    journal, March 2016

    • Sakuma, Takao; Sakai, Hayato; Araki, Yasuyuki
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    Effects of Crystal Morphology on Singlet Exciton Fission in Diketopyrrolopyrrole Thin Films
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    • Hartnett, Patrick E.; Margulies, Eric A.; Mauck, Catherine M.
    • The Journal of Physical Chemistry B, Vol. 120, Issue 7
    • DOI: 10.1021/acs.jpcb.5b10565

    Observation of Two Triplet-Pair Intermediates in Singlet Exciton Fission
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    • Pensack, Ryan D.; Ostroumov, Evgeny E.; Tilley, Andrew J.
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    • DOI: 10.1021/acs.jpclett.6b00947

    A Direct Mechanism of Ultrafast Intramolecular Singlet Fission in Pentacene Dimers
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    • Burdett, Jonathan J.; Bardeen, Christopher J.
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    • DOI: 10.1021/cr1002613

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    • Rauhut, Guntram; Clark, Timothy; Steinke, Thomas
    • Journal of the American Chemical Society, Vol. 115, Issue 20
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    • Wang, Chen; Tauber, Michael J.
    • Journal of the American Chemical Society, Vol. 132, Issue 40
    • DOI: 10.1021/ja102851m

    High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran
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    • Johnson, Justin C.; Nozik, Arthur J.; Michl, Josef
    • Journal of the American Chemical Society, Vol. 132, Issue 46
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    Ultrafast Dynamics of Exciton Fission in Polycrystalline Pentacene
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    • Wilson, Mark W. B.; Rao, Akshay; Clark, Jenny
    • Journal of the American Chemical Society, Vol. 133, Issue 31
    • DOI: 10.1021/ja201688h

    Competition between Singlet Fission and Charge Separation in Solution-Processed Blend Films of 6,13-Bis(triisopropylsilylethynyl)pentacene with Sterically-Encumbered Perylene-3,4:9,10-bis(dicarboximide)s
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    • DOI: 10.1021/ja2080482

    Efficient Singlet Fission Discovered in a Disordered Acene Film
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    • Roberts, Sean T.; McAnally, R. Eric; Mastron, Joseph N.
    • Journal of the American Chemical Society, Vol. 134, Issue 14
    • DOI: 10.1021/ja300504t

    Quantum Beats in Crystalline Tetracene Delayed Fluorescence Due to Triplet Pair Coherences Produced by Direct Singlet Fission
    journal, May 2012

    • Burdett, Jonathan J.; Bardeen, Christopher J.
    • Journal of the American Chemical Society, Vol. 134, Issue 20
    • DOI: 10.1021/ja301683w

    Singlet Exciton Fission in Polycrystalline Thin Films of a Slip-Stacked Perylenediimide
    journal, September 2013

    • Eaton, Samuel W.; Shoer, Leah E.; Karlen, Steven D.
    • Journal of the American Chemical Society, Vol. 135, Issue 39
    • DOI: 10.1021/ja4053174

    The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission
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    • Zeng, Tao; Hoffmann, Roald; Ananth, Nandini
    • Journal of the American Chemical Society, Vol. 136, Issue 15
    • DOI: 10.1021/ja500887a

    Exciton Delocalization Drives Rapid Singlet Fission in Nanoparticles of Acene Derivatives
    journal, May 2015

    • Pensack, Ryan D.; Tilley, Andrew J.; Parkin, Sean R.
    • Journal of the American Chemical Society, Vol. 137, Issue 21
    • DOI: 10.1021/ja512668r

    Charge Transport across DNA-Based Three-Way Junctions
    journal, April 2015

    • Young, Ryan M.; Singh, Arunoday P. N.; Thazhathveetil, Arun K.
    • Journal of the American Chemical Society, Vol. 137, Issue 15
    • DOI: 10.1021/jacs.5b00931

    The Nature of Singlet Exciton Fission in Carotenoid Aggregates
    journal, April 2015

    • Musser, Andrew J.; Maiuri, Margherita; Brida, Daniele
    • Journal of the American Chemical Society, Vol. 137, Issue 15
    • DOI: 10.1021/jacs.5b01130

    Quantitative Intramolecular Singlet Fission in Bipentacenes
    journal, July 2015

    • Sanders, Samuel N.; Kumarasamy, Elango; Pun, Andrew B.
    • Journal of the American Chemical Society, Vol. 137, Issue 28
    • DOI: 10.1021/jacs.5b04986

    Maximizing Singlet Fission in Organic Dimers: Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transfer
    journal, November 2010

    • Greyson, Eric C.; Vura-Weis, Josh; Michl, Josef
    • The Journal of Physical Chemistry B, Vol. 114, Issue 45
    • DOI: 10.1021/jp907392q

    Singlet exciton fission in solution
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      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.