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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]
+ Show Author Affiliations
  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)
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.
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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. https://doi.org/10.1038/ncomms15171
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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. https://doi.org/10.1038/ncomms15171. https://www.osti.gov/servlets/purl/1389775.
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@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 = {Thu May 18 00:00:00 EDT 2017},
month = {Thu May 18 00:00:00 EDT 2017}
}
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Free Publicly Available Full Text
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https://doi.org/10.1038/ncomms15171
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Cited by: 160 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 referenced in this record:

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Effects of Crystal Morphology on Singlet Exciton Fission in Diketopyrrolopyrrole Thin Films
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journal, May 2016

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journal, June 1978

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journal, January 2008

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High-Yield Singlet Fission in a Zeaxanthin Aggregate Observed by Picosecond Resonance Raman Spectroscopy
journal, October 2010

  • 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
journal, November 2010

  • 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
journal, August 2011

  • Wilson, Mark W. B.; Rao, Akshay; Clark, Jenny
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  • 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
journal, December 2011

  • Ramanan, Charusheela; Smeigh, Amanda L.; Anthony, John E.
  • Journal of the American Chemical Society, Vol. 134, Issue 1
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Efficient Singlet Fission Discovered in a Disordered Acene Film
journal, March 2012

  • 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

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

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

Real-time observation of multiexcitonic states in ultrafast singlet fission using coherent 2D electronic spectroscopy
journal, October 2015

  • Bakulin, Artem A.; Morgan, Sarah E.; Kehoe, Tom B.
  • Nature Chemistry, Vol. 8, Issue 1
  • DOI: 10.1038/nchem.2371

Solvent response and dielectric relaxation in supercooled butyronitrile
journal, July 2006

  • Ito, Naoki; Duvvuri, Kalyan; Matyushov, Dmitry V.
  • The Journal of Chemical Physics, Vol. 125, Issue 2
  • DOI: 10.1063/1.2212420

Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
journal, March 2013

  • Berkelbach, Timothy C.; Hybertsen, Mark S.; Reichman, David R.
  • The Journal of Chemical Physics, Vol. 138, Issue 11
  • DOI: 10.1063/1.4794427

Recent Advances in Singlet Fission
journal, April 2013

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    Intermolecular Singlet Fission in Unsymmetrical Derivatives of Pentacene in Solution
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    Conformational Planarization versus Singlet Fission: Distinct Excited-State Dynamics of Cyclooctatetraene-Fused Acene Dimers
    journal, March 2018

    • Yamakado, Takuya; Takahashi, Shota; Watanabe, Kazuya
    • Angewandte Chemie International Edition, Vol. 57, Issue 19
    • DOI: 10.1002/anie.201802185

    Tuning Intramolecular Förster Resonance Energy Transfer and Activating Intramolecular Singlet Fission
    journal, October 2018

    • Lavarda, Giulia; Zirzlmeier, Johannes; Gruber, Marco
    • Angewandte Chemie International Edition, Vol. 57, Issue 50
    • DOI: 10.1002/anie.201808652

    Chromophore Multiplication To Enable Exciton Delocalization and Triplet Diffusion Following Singlet Fission in Tetrameric Pentacene
    journal, September 2019

    • Hetzer, Constantin; Basel, Bettina S.; Kopp, Sebastian M.
    • Angewandte Chemie International Edition, Vol. 58, Issue 43
    • DOI: 10.1002/anie.201907221

    Pentacene Dimers as a Critical Tool for the Investigation of Intramolecular Singlet Fission
    journal, March 2018

    • Hetzer, Constantin; Guldi, Dirk M.; Tykwinski, Rik R.
    • Chemistry - A European Journal, Vol. 24, Issue 33
    • DOI: 10.1002/chem.201705355

    Theoretical Studies of Singlet Fission: Searching for Materials and Exploring Mechanisms
    journal, February 2018

    Competition between Singlet Fission and Spin‐Orbit‐Induced Intersystem Crossing in Anthanthrene and Anthanthrone Derivatives
    journal, June 2019

    • Jue Bae, Youn; Krzyaniak, Matthew D.; Majewski, Marek B.
    • ChemPlusChem, Vol. 84, Issue 9
    • DOI: 10.1002/cplu.201900410

    Charge-Transfer Character in a Covalent Diketopyrrolopyrrole Dimer: Implications for Singlet Fission
    journal, October 2017

    • Mauck, Catherine M.; Bae, Youn Jue; Chen, Michelle
    • ChemPhotoChem, Vol. 2, Issue 3
    • DOI: 10.1002/cptc.201700135

    Robust singlet fission in pentacene thin films with tuned charge transfer interactions
    journal, March 2018

    New insights into the design of conjugated polymers for intramolecular singlet fission
    journal, July 2018

    Identifying triplet pathways in dilute pentacene films
    journal, October 2018

    • Lubert-Perquel, Daphné; Salvadori, Enrico; Dyson, Matthew
    • Nature Communications, Vol. 9, Issue 1
    • DOI: 10.1038/s41467-018-06330-x

    Dehydrative π-extension to nanographenes with zig-zag edges
    journal, November 2018

    Spin density encodes intramolecular singlet exciton fission in pentacene dimers
    journal, January 2019

    Ultra-fast intramolecular singlet fission to persistent multiexcitons by molecular design
    journal, August 2019

    • Pun, Andrew B.; Asadpoordarvish, Amir; Kumarasamy, Elango
    • Nature Chemistry, Vol. 11, Issue 9
    • DOI: 10.1038/s41557-019-0297-7

    Intramolecular singlet fission in a face-to-face stacked tetracene trimer
    journal, January 2018

    • Wang, Xuemin; Wang, Rui; Shen, Li
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 9
    • DOI: 10.1039/c7cp07841b

    Singlet exciton fission in a linear tetracene tetramer
    journal, January 2018

    • Liu, Heyuan; Wang, Zhiwei; Wang, Xuemin
    • Journal of Materials Chemistry C, Vol. 6, Issue 13
    • DOI: 10.1039/c7tc05783k

    Singlet fission in self-assembled PDI nanocrystals
    journal, January 2018

    • Schierl, Christoph; Niazov-Elkan, Angelica; Shimon, Linda J. W.
    • Nanoscale, Vol. 10, Issue 43
    • DOI: 10.1039/c8nr04155e

    Light-harvesting porphyrazines to enable intramolecular singlet fission
    journal, January 2019

    • Medina, Diana-Paola; Papadopoulos, Ilias; Lavarda, Giulia
    • Nanoscale, Vol. 11, Issue 46
    • DOI: 10.1039/c9nr08161e

    New synthetic approaches for hexacene and its application in thin-film transistors
    journal, January 2019

    • Han, Jian; Liu, Xinbang; Li, Yu
    • Organic Chemistry Frontiers, Vol. 6, Issue 16
    • DOI: 10.1039/c9qo00708c

    Influence of the heavy-atom effect on singlet fission: a study of platinum-bridged pentacene dimers
    journal, January 2019

    • Basel, Bettina S.; Young, Ryan M.; Krzyaniak, Matthew D.
    • Chemical Science, Vol. 10, Issue 48
    • DOI: 10.1039/c9sc04410h

    Structural origins of the electronic properties of materials via time-resolved infrared spectroscopy
    journal, January 2019

    • Munson, Kyle T.; Kennehan, Eric R.; Asbury, John B.
    • Journal of Materials Chemistry C, Vol. 7, Issue 20
    • DOI: 10.1039/c9tc01348b

    Enhancing the intermolecular singlet fission efficiency by controlling the self-assembly of amphipathic tetracene derivatives in aqueous solution
    journal, January 2019

    • Tang, Zhaofeng; Zhou, Sainan; Wang, Xiangyang
    • Journal of Materials Chemistry C, Vol. 7, Issue 36
    • DOI: 10.1039/c9tc04070f

    Quantum dynamical simulation of intramolecular singlet fission in covalently coupled pentacene dimers
    journal, July 2019

    • Reddy, S. Rajagopala; Coto, Pedro B.; Thoss, Michael
    • The Journal of Chemical Physics, Vol. 151, Issue 4
    • DOI: 10.1063/1.5109897

    Weakly coupled triplet pair states probed by quantum beating in delayed fluorescence in tetracene crystals
    journal, October 2019

    • Wang, Zhiwei; Zhang, Chunfeng; Wang, Rui
    • The Journal of Chemical Physics, Vol. 151, Issue 13
    • DOI: 10.1063/1.5110188

    Heavy-atom effects on intramolecular singlet fission in a conjugated polymer
    journal, July 2019

    • Musser, Andrew J.; Al-Hashimi, Mohammed; Heeney, Martin
    • The Journal of Chemical Physics, Vol. 151, Issue 4
    • DOI: 10.1063/1.5110269

    Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes
    journal, July 2019

    • Bae, Youn Jue; Christensen, Joseph A.; Kang, Gyeongwon
    • The Journal of Chemical Physics, Vol. 151, Issue 4
    • DOI: 10.1063/1.5110411

    Fluctuating exchange interactions enable quintet multiexciton formation in singlet fission
    journal, October 2019

    • Collins, Miles I.; McCamey, Dane R.; Tayebjee, Murad J. Y.
    • The Journal of Chemical Physics, Vol. 151, Issue 16
    • DOI: 10.1063/1.5115816

    Structure and photophysics of indigoids for singlet fission: Cibalackrot
    journal, November 2019

    • Ryerson, Joseph L.; Zaykov, Alexandr; Aguilar Suarez, Luis E.
    • The Journal of Chemical Physics, Vol. 151, Issue 18
    • DOI: 10.1063/1.5121863

    Lessons from intramolecular singlet fission with covalently bound chromophores
    journal, January 2020

    • Korovina, Nadezhda V.; Pompetti, Nicholas F.; Johnson, Justin C.
    • The Journal of Chemical Physics, Vol. 152, Issue 4
    • DOI: 10.1063/1.5135307

    Site-selective measurement of coupled spin pairs in an organic semiconductor
    journal, May 2018

    • Bayliss, S. L.; Weiss, L. R.; Mitioglu, A.
    • Proceedings of the National Academy of Sciences, Vol. 115, Issue 20
    • DOI: 10.1073/pnas.1718868115

    Quintet-triplet mixing determines the fate of the multiexciton state produced by singlet fission in a terrylenediimide dimer at room temperature
    journal, April 2019

    • Chen, Michelle; Krzyaniak, Matthew D.; Nelson, Jordan N.
    • Proceedings of the National Academy of Sciences, Vol. 116, Issue 17
    • DOI: 10.1073/pnas.1820932116

    Chromophore Multiplication To Enable Exciton Delocalization and Triplet Diffusion Following Singlet Fission in Tetrameric Pentacene
    journal, September 2019

    • Hetzer, Constantin; Basel, Bettina S.; Kopp, Sebastian M.
    • Angewandte Chemie, Vol. 131, Issue 43
    • DOI: 10.1002/ange.201907221

    Manipulating molecules with strong coupling: harvesting triplet excitons in organic exciton microcavities.
    text, January 2019

    • Polak, Daniel; Jayaprakash, Rahul; Lyons, Thomas P.
    • Apollo - University of Cambridge Repository
    • DOI: 10.17863/cam.51608

    Identifying triplet pathways in dilute pentacene films
    collection, January 2018

    • Lubert-Perquel, Daphné; Salvadori, Enrico; Dyson, Matthew
    • Universität des Saarlandes
    • DOI: 10.22028/d291-29310

    Davydov splitting and singlet fission in excitonically coupled pentacene dimers
    null, January 2019

    • Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes
    • Cambridge : RSC
    • DOI: 10.34657/5836

    Site-selective measurement of coupled spin pairs in an organic semiconductor
    text, January 2018

    Manipulating matter with strong coupling: harvesting triplet excitons in organic exciton microcavities
    text, January 2018

    New insights into the design of conjugated polymers for intramolecular singlet fission
    journal, July 2018

    Influence of the heavy-atom effect on singlet fission: a study of platinum-bridged pentacene dimers
    journal, January 2019

    • Basel, Bettina S.; Young, Ryan M.; Krzyaniak, Matthew D.
    • Chemical Science, Vol. 10, Issue 48
    • DOI: 10.1039/c9sc04410h

    Identifying triplet pathways in dilute pentacene films
    collection, January 2018

    • Lubert-Perquel, Daphné; Salvadori, Enrico; Dyson, Matthew
    • Universität des Saarlandes
    • DOI: 10.22028/d291-29310
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