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Title: Distinct properties of the triplet pair state from singlet fission

Abstract

Singlet fission, the conversion of a singlet exciton (S1) to two triplets (2 × T1), may increase the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is believed to involve the correlated triplet pair state 1(TT). Despite extensive research, the nature of the 1(TT) state and its spectroscopic signature remain actively debated. We use an end-connected pentacene dimer (BP0) as a model system and show evidence for a tightly bound 1(TT) state. It is characterized in the near-infrared (IR) region (~1.0 eV) by a distinct excited-state absorption (ESA) spectral feature, which closely resembles that of the S1 state; both show vibronic progressions of the aromatic ring breathing mode. We assign these near-IR spectra to 1(TT)→Sn and S1→Sn' transitions; Sn and Sn' likely come from the antisymmetric and symmetric linear combinations, respectively, of the S2 state localized on each pentacene unit in the dimer molecule. The 1(TT)→Sn transition is an indicator of the intertriplet electronic coupling strength, because inserting a phenylene spacer or twisting the dihedral angle between the two pentacene chromophores decreases the intertriplet electronic coupling and diminishes this ESA peak. In addition to spectroscopic signature, the tightly bound 1(TT) state also shows chemical reactivity that is distinctivelymore » different from that of an individual T1 state. Using an electron-accepting iron oxide molecular cluster [Fe8O4] linked to the pentacene or pentacene dimer (BP0), we show that electron transfer to the cluster occurs efficiently from an individual T1 in pentacene but not from the tightly bound 1(TT) state. Thus, reducing intertriplet electronic coupling in 1(TT) via molecular design might be necessary for the efficient harvesting of triplets from intramolecular singlet fission.« less

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2];  [1];  [1];  [1]
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  1. Columbia Univ., New York, NY (United States). Department of Chemistry
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1413949
Report Number(s):
BNL-114744-2017-JA
Journal ID: ISSN 2375-2548; KC0403020
Grant/Contract Number:  
SC0012704; SC0014563
Resource Type:
Accepted Manuscript
Journal Name:
Science Advances
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Center for Functional Nanomaterials

Citation Formats

Trinh, M. Tuan, Pinkard, Andrew, Pun, Andrew B., Sanders, Samuel N., Kumarasamy, Elango, Sfeir, Matthew Y., Campos, Luis M., Roy, Xavier, and Zhu, X. -Y. Distinct properties of the triplet pair state from singlet fission. United States: N. p., 2017. Web. doi:10.1126/sciadv.1700241.
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Trinh, M. Tuan, Pinkard, Andrew, Pun, Andrew B., Sanders, Samuel N., Kumarasamy, Elango, Sfeir, Matthew Y., Campos, Luis M., Roy, Xavier, & Zhu, X. -Y. Distinct properties of the triplet pair state from singlet fission. United States. https://doi.org/10.1126/sciadv.1700241
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Trinh, M. Tuan, Pinkard, Andrew, Pun, Andrew B., Sanders, Samuel N., Kumarasamy, Elango, Sfeir, Matthew Y., Campos, Luis M., Roy, Xavier, and Zhu, X. -Y. Fri . "Distinct properties of the triplet pair state from singlet fission". United States. https://doi.org/10.1126/sciadv.1700241. https://www.osti.gov/servlets/purl/1413949.
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@article{osti_1413949,
title = {Distinct properties of the triplet pair state from singlet fission},
author = {Trinh, M. Tuan and Pinkard, Andrew and Pun, Andrew B. and Sanders, Samuel N. and Kumarasamy, Elango and Sfeir, Matthew Y. and Campos, Luis M. and Roy, Xavier and Zhu, X. -Y.},
abstractNote = {Singlet fission, the conversion of a singlet exciton (S1) to two triplets (2 × T1), may increase the solar energy conversion efficiency beyond the Shockley-Queisser limit. This process is believed to involve the correlated triplet pair state 1(TT). Despite extensive research, the nature of the 1(TT) state and its spectroscopic signature remain actively debated. We use an end-connected pentacene dimer (BP0) as a model system and show evidence for a tightly bound 1(TT) state. It is characterized in the near-infrared (IR) region (~1.0 eV) by a distinct excited-state absorption (ESA) spectral feature, which closely resembles that of the S1 state; both show vibronic progressions of the aromatic ring breathing mode. We assign these near-IR spectra to 1(TT)→Sn and S1→Sn' transitions; Sn and Sn' likely come from the antisymmetric and symmetric linear combinations, respectively, of the S2 state localized on each pentacene unit in the dimer molecule. The 1(TT)→Sn transition is an indicator of the intertriplet electronic coupling strength, because inserting a phenylene spacer or twisting the dihedral angle between the two pentacene chromophores decreases the intertriplet electronic coupling and diminishes this ESA peak. In addition to spectroscopic signature, the tightly bound 1(TT) state also shows chemical reactivity that is distinctively different from that of an individual T1 state. Using an electron-accepting iron oxide molecular cluster [Fe8O4] linked to the pentacene or pentacene dimer (BP0), we show that electron transfer to the cluster occurs efficiently from an individual T1 in pentacene but not from the tightly bound 1(TT) state. Thus, reducing intertriplet electronic coupling in 1(TT) via molecular design might be necessary for the efficient harvesting of triplets from intramolecular singlet fission.},
doi = {10.1126/sciadv.1700241},
journal = {Science Advances},
number = 7,
volume = 3,
place = {United States},
year = {Fri Jul 14 00:00:00 EDT 2017},
month = {Fri Jul 14 00:00:00 EDT 2017}
}
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https://doi.org/10.1126/sciadv.1700241
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Figures / Tables:

Fig. 1 Fig. 1: The model systems for intramolecular singlet fission and triplet harvesting. (a) Schematics of BP0, BP1, [Fe8O4]-Pc, [Fe8O4-BP0. R = (triisopropysilyl)acetylene (TIPS) for [Fe8O4]-Pc and $n$- (octyldiisoproylsilyl)acetylene (NODIPS) for [Fe8O4]-BP0 and [Fe8O4]-BP1. The inset shows estimated ionization potential (IP) and electron affinity (EA) from electrochemical oxidation/reduction potentials of [Fe8O4]more » and TIPS-pentacene; The left panels show optical absorption spectra of (b) TIPS-Pc, BP0, and BP1 in toluene and (c) [Fe8O4], [Fe8O4]-Pc, [Fe8O4]-BP0 in dichloromethane solutions.« less
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    Conversion between triplet pair states is controlled by molecular coupling in pentadithiophene thin films
    journal, January 2020

    • Pace, Natalie A.; Rugg, Brandon K.; Chang, Christopher H.
    • Chemical Science, Vol. 11, Issue 27
    • DOI: 10.1039/d0sc02497j

    Morphology independent triplet formation in pentalene films: Singlet fission as the triplet formation mechanism
    journal, September 2019

    • Wang, Long; Wu, Yishi; Liu, Yanping
    • The Journal of Chemical Physics, Vol. 151, Issue 12
    • DOI: 10.1063/1.5097192

    Resolving population dynamics and interactions of multiple triplet excitons one molecule at a time
    journal, July 2019

    • Datko, Benjamin D.; Grimm, Ryan; Walwark, David J.
    • The Journal of Chemical Physics, Vol. 151, Issue 4
    • DOI: 10.1063/1.5099920

    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

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

    Striking the right balance of intermolecular coupling for high-efficiency singlet fission
    journal, January 2018

    • Pensack, Ryan D.; Tilley, Andrew J.; Grieco, Christopher
    • Chemical Science, Vol. 9, Issue 29
    • DOI: 10.1039/c8sc00293b

    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

    Singlet fission in a hexacene dimer: energetics dictate dynamics
    journal, January 2020

    • Sanders, Samuel N.; Kumarasamy, Elango; Fallon, Kealan J.
    • Chemical Science, Vol. 11, Issue 4
    • DOI: 10.1039/c9sc05066c

    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

    Efficient triplet pair separation from intramolecular singlet fission in dibenzopentalene derivatives
    journal, May 2019

    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

    Slow charge transfer from pentacene triplet states at the Marcus optimum
    journal, November 2019

    • Pace, Natalie A.; Korovina, Nadezhda V.; Clikeman, Tyler T.
    • Nature Chemistry, Vol. 12, Issue 1
    • DOI: 10.1038/s41557-019-0367-x

    Singlet fission in spiroconjugated dimers
    journal, May 2019

    • Sandoval-Salinas, María E.; Carreras, Abel; Casado, Juan
    • The Journal of Chemical Physics, Vol. 150, Issue 20
    • DOI: 10.1063/1.5097048

    Sensitive Direct Converting X‐Ray Detectors Utilizing Crystalline CsPbBr 3 Perovskite Films Fabricated via Scalable Melt Processing
    journal, January 2020

    • Matt, Gebhard J.; Levchuk, Ievgen; Knüttel, Judith
    • Advanced Materials Interfaces, Vol. 7, Issue 4
    • DOI: 10.1002/admi.201901575

    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, Vol. 130, Issue 19
    • DOI: 10.1002/ange.201802185

    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

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

    Striking the right balance of intermolecular coupling for high-efficiency singlet fission
    journal, January 2018

    • Pensack, Ryan D.; Tilley, Andrew J.; Grieco, Christopher
    • Chemical Science, Vol. 9, Issue 29
    • DOI: 10.1039/c8sc00293b

    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

    Impact of non-equilibrium molecular packings on singlet fission in microcrystals observed using 2D white-light microscopy
    journal, December 2019

    Coupled double triplet state in singlet fission
    journal, January 2018

    • Kim, Hyungjun; Zimmerman, Paul M.
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 48
    • DOI: 10.1039/c8cp06256k
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