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Volumn 118, Issue 26, 2014, Pages 14192-14199

Theoretical investigation of singlet fission in molecular dimers: The role of charge transfer states and quantum interference

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; MARKOV PROCESSES; QUANTUM INTERFERENCE DEVICES;

EID: 84903764939     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp503398a     Document Type: Article
Times cited : (123)

References (54)
  • 2
    • 78449301206 scopus 로고    scopus 로고
    • Singlet Fission
    • Smith, M. B.; Michl, J. Singlet Fission Chem. Rev. 2010, 110, 6891-6936
    • (2010) Chem. Rev. , vol.110 , pp. 6891-6936
    • Smith, M.B.1    Michl, J.2
  • 3
    • 84876000389 scopus 로고    scopus 로고
    • Recent Advances in Singlet Fission
    • Smith, M. B.; Michl, J. Recent Advances in Singlet Fission Annu. Rev. Chem. Phys. 2013, 64, 361-386
    • (2013) Annu. Rev. Chem. Phys. , vol.64 , pp. 361-386
    • Smith, M.B.1    Michl, J.2
  • 4
    • 33750029921 scopus 로고    scopus 로고
    • Solar Conversion Efficiency of Photovoltaic and Photoelectrolysis Cells with Carrier Multiplication Absorbers
    • Hanna, M. C.; Nozik, A. J. Solar Conversion Efficiency of Photovoltaic and Photoelectrolysis Cells with Carrier Multiplication Absorbers J. Appl. Phys. 2006, 100, 074510
    • (2006) J. Appl. Phys. , vol.100 , pp. 074510
    • Hanna, M.C.1    Nozik, A.J.2
  • 7
    • 84855706426 scopus 로고    scopus 로고
    • 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
    • Ramanan, C.; Smeigh, A. L.; Anthony, J. E.; Marks, T. J.; Wasielewski, M. R. 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 J. Am. Chem. Soc. 2012, 134, 386-397
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 386-397
    • Ramanan, C.1    Smeigh, A.L.2    Anthony, J.E.3    Marks, T.J.4    Wasielewski, M.R.5
  • 8
    • 84879218167 scopus 로고    scopus 로고
    • Singlet Exciton Fission in Polycrystalline Pentacene: From Photophysics toward Devices
    • Wilson, M. W. B.; Rao, A.; Ehrler, B.; Friend, R. H. Singlet Exciton Fission in Polycrystalline Pentacene: From Photophysics toward Devices Acc. Chem. Res. 2013, 46, 1330-1338
    • (2013) Acc. Chem. Res. , vol.46 , pp. 1330-1338
    • Wilson, M.W.B.1    Rao, A.2    Ehrler, B.3    Friend, R.H.4
  • 9
    • 84861388536 scopus 로고    scopus 로고
    • Quantum Beats in Crystalline Tetracene Delayed Fluorescence Due to Triplet Pair Coherences Produced by Direct Singlet Fission
    • Burdett, J. J.; Bardeen, C. J. Quantum Beats in Crystalline Tetracene Delayed Fluorescence Due to Triplet Pair Coherences Produced by Direct Singlet Fission J. Am. Chem. Soc. 2012, 134, 8597-8607
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 8597-8607
    • Burdett, J.J.1    Bardeen, C.J.2
  • 10
    • 77249154697 scopus 로고    scopus 로고
    • Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran
    • Schwerin, A. F. Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran J. Phys. Chem. A 2010, 114, 1457-1473
    • (2010) J. Phys. Chem. A , vol.114 , pp. 1457-1473
    • Schwerin, A.F.1
  • 11
    • 78649246891 scopus 로고    scopus 로고
    • High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran
    • Johnson, J. C.; Nozik, A. J.; Michl, J. High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran J. Am. Chem. Soc. 2010, 132, 16302-16303
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 16302-16303
    • Johnson, J.C.1    Nozik, A.J.2    Michl, J.3
  • 13
    • 0040923727 scopus 로고
    • Exciton Fission in Excimer Forming Crystal. Dynamics of an Excimer Build-up in Iso-perylene
    • Albrecht, W.; Michel-Beyerle, M.; Yakhot, V. Exciton Fission in Excimer Forming Crystal. Dynamics of an Excimer Build-up in Iso-perylene Chem. Phys. 1978, 35, 193-200
    • (1978) Chem. Phys. , vol.35 , pp. 193-200
    • Albrecht, W.1    Michel-Beyerle, M.2    Yakhot, V.3
  • 14
    • 4243582942 scopus 로고
    • Fission of a higher excited state generated by singlet exciton fusion in an anthracene crystal
    • Katoh, R.; Kotani, M. Fission of a higher excited state generated by singlet exciton fusion in an anthracene crystal Chem. Phys. Lett. 1992, 196, 108-112
    • (1992) Chem. Phys. Lett. , vol.196 , pp. 108-112
    • Katoh, R.1    Kotani, M.2
  • 15
    • 77958508443 scopus 로고    scopus 로고
    • Observation of long-range exciton diffusion in highly ordered organic semiconductors
    • Najafov, H.; Lee, B.; Zhou, Q.; Feldman, L. C.; Podzorov, V. Observation of long-range exciton diffusion in highly ordered organic semiconductors Nat. Mater. 2010, 9, 938
    • (2010) Nat. Mater. , vol.9 , pp. 938
    • Najafov, H.1    Lee, B.2    Zhou, Q.3    Feldman, L.C.4    Podzorov, V.5
  • 18
    • 77249138299 scopus 로고    scopus 로고
    • Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure-Charge Transport Relationships
    • Vura-Weis, J.; Ratner, M. A.; Wasielewski, M. R. Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure-Charge Transport Relationships J. Am. Chem. Soc. 2010, 132, 1738-1739
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 1738-1739
    • Vura-Weis, J.1    Ratner, M.A.2    Wasielewski, M.R.3
  • 19
    • 77949399817 scopus 로고    scopus 로고
    • Tuning the Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation
    • Delgado, M. C. R.; Kim, E.-G.; Filho, D. A. d. S.; Brédas, J.-L. Tuning the Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation J. Am. Chem. Soc. 2010, 132, 3375-3387
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 3375-3387
    • Delgado, M.C.R.1    Kim, E.-G.2    Filho D. A D, S.3    Brédas, J.-L.4
  • 20
    • 84875773703 scopus 로고    scopus 로고
    • Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals
    • Renaud, N.; Sherratt, P. A.; Ratner, M. A. Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals J. Phys. Chem. Lett. 2013, 4, 1065-1069
    • (2013) J. Phys. Chem. Lett. , vol.4 , pp. 1065-1069
    • Renaud, N.1    Sherratt, P.A.2    Ratner, M.A.3
  • 21
    • 77954931476 scopus 로고    scopus 로고
    • Singlet Fission in Pentacene through Multi-Exciton Quantum States
    • Zimmerman, P. M.; Zhang, Z.; Musgrave, C. B. Singlet Fission in Pentacene through Multi-Exciton Quantum States Nat. Chem. 2010, 2, 648-652
    • (2010) Nat. Chem. , vol.2 , pp. 648-652
    • Zimmerman, P.M.1    Zhang, Z.2    Musgrave, C.B.3
  • 22
    • 83055197022 scopus 로고    scopus 로고
    • Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets
    • Zimmerman, P. M.; Bell, F.; Casanova, D.; Head-Gordon, M. Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets J. Am. Chem. Soc. 2011, 133, 19944-19952
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 19944-19952
    • Zimmerman, P.M.1    Bell, F.2    Casanova, D.3    Head-Gordon, M.4
  • 23
    • 84868365832 scopus 로고    scopus 로고
    • Explorative Computational Study of the Singlet Fission Process
    • Havenith, R. W. A.; de Gier, H. D.; Broer, R. Explorative Computational Study of the Singlet Fission Process Mol. Phys. 2012, 110, 2445-2454
    • (2012) Mol. Phys. , vol.110 , pp. 2445-2454
    • Havenith, R.W.A.1    De Gier, H.D.2    Broer, R.3
  • 24
    • 84875751406 scopus 로고    scopus 로고
    • Microscopic Theory of Singlet Exciton Fission. II. Application to Pentacene Dimers and the Role of Superexchange
    • Berkelbach, T. C.; Hybertsen, M. S.; Reichman, D. R. Microscopic Theory of Singlet Exciton Fission. II. Application to Pentacene Dimers and the Role of Superexchange J. Chem. Phys. 2013, 138, 114103
    • (2013) J. Chem. Phys. , vol.138 , pp. 114103
    • Berkelbach, T.C.1    Hybertsen, M.S.2    Reichman, D.R.3
  • 26
    • 0001913395 scopus 로고
    • On the Theory of Relaxation Processes
    • Redfield, A. G. On the Theory of Relaxation Processes IBM J. Res. Dev. 1957, 1, 19-31
    • (1957) IBM J. Res. Dev. , vol.1 , pp. 19-31
    • Redfield, A.G.1
  • 29
    • 84875749573 scopus 로고    scopus 로고
    • Microscopic Theory of Singlet Exciton Fission. I. General Formulation
    • Berkelbach, T. C.; Hybertsen, M. S.; Reichman, D. R. Microscopic Theory of Singlet Exciton Fission. I. General Formulation J. Chem. Phys. 2013, 138, 114102
    • (2013) J. Chem. Phys. , vol.138 , pp. 114102
    • Berkelbach, T.C.1    Hybertsen, M.S.2    Reichman, D.R.3
  • 30
    • 67649261996 scopus 로고    scopus 로고
    • Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives
    • Abramavicius, D.; Palmieri, B.; Voronine, D. V.; Šanda, F.; Mukamel, S. Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives Chem. Rev. 2009, 109, 2350-2408
    • (2009) Chem. Rev. , vol.109 , pp. 2350-2408
    • Abramavicius, D.1    Palmieri, B.2    Voronine, D.V.3    Šanda, F.4    Mukamel, S.5
  • 32
    • 80052053764 scopus 로고    scopus 로고
    • A Stochastic Surrogate Hamiltonian Approach of Coherent and Incoherent Exciton Transport in the Fenna-Matthews-Olson Complex
    • Renaud, N.; Mujica, V.; Ratner, M. A. A Stochastic Surrogate Hamiltonian Approach of Coherent and Incoherent Exciton Transport in the Fenna-Matthews-Olson Complex J. Chem. Phys. 2011, 135, 075102
    • (2011) J. Chem. Phys. , vol.135 , pp. 075102
    • Renaud, N.1    Mujica, V.2    Ratner, M.A.3
  • 34
    • 77956443445 scopus 로고    scopus 로고
    • Maximizing Singlet Fission in Organic Dimers: Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transfer
    • Greyson, E. C.; Vura-Weis, J.; Michl, J.; Ratner, M. A. Maximizing Singlet Fission in Organic Dimers: Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transfer J. Phys. Chem. B 2010, 114, 14168-14177
    • (2010) J. Phys. Chem. B , vol.114 , pp. 14168-14177
    • Greyson, E.C.1    Vura-Weis, J.2    Michl, J.3    Ratner, M.A.4
  • 35
    • 84866614501 scopus 로고    scopus 로고
    • A Microscopic Model of Singlet Fission
    • Teichen, P. E.; Eaves, J. D. A Microscopic Model of Singlet Fission J. Phys. Chem. B 2012, 116, 11473-11481
    • (2012) J. Phys. Chem. B , vol.116 , pp. 11473-11481
    • Teichen, P.E.1    Eaves, J.D.2
  • 36
    • 0344236180 scopus 로고    scopus 로고
    • Charge Transport in Columnar Stacked Triphenylenes: Effects of Conformational Fluctuations on Charge Transfer Integrals and Site Energies
    • Senthilkumar, K.; Grozema, F. C.; Bickelhaupt, F. M.; Siebbeles, L. D. A. Charge Transport in Columnar Stacked Triphenylenes: Effects of Conformational Fluctuations on Charge Transfer Integrals and Site Energies J. Chem. Phys. 2003, 119, 9809-9817
    • (2003) J. Chem. Phys. , vol.119 , pp. 9809-9817
    • Senthilkumar, K.1    Grozema, F.C.2    Bickelhaupt, F.M.3    Siebbeles, L.D.A.4
  • 37
    • 84903788423 scopus 로고    scopus 로고
    • ADF, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands.
    • ADF 2013, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
    • (2013)
  • 40
    • 0001750045 scopus 로고
    • Gaussian-Expansion Methods for Molecular Integrals
    • Taketa, H.; Huzinaga, S.; O-ohata, K. Gaussian-Expansion Methods for Molecular Integrals J. Phys. Soc. Jpn. 1966, 21, 2313-2324
    • (1966) J. Phys. Soc. Jpn. , vol.21 , pp. 2313-2324
    • Taketa, H.1    Huzinaga, S.2    O-Ohata, K.3
  • 41
    • 33750447832 scopus 로고
    • Frozen Density Functional Approach for Ab Initio Calculations of Solvated Molecules
    • Wesolowski, T. A.; Warshel, A. Frozen Density Functional Approach for Ab Initio Calculations of Solvated Molecules J. Phys. Chem. 1993, 97, 8050-8053
    • (1993) J. Phys. Chem. , vol.97 , pp. 8050-8053
    • Wesolowski, T.A.1    Warshel, A.2
  • 42
    • 33748564300 scopus 로고    scopus 로고
    • DRF90: A Polarizable Force Field
    • Swart, M.; van Duijnen, P. T. DRF90: A Polarizable Force Field Mol. Sim. 2006, 32, 471-484
    • (2006) Mol. Sim. , vol.32 , pp. 471-484
    • Swart, M.1    Van Duijnen, P.T.2
  • 43
    • 84898074215 scopus 로고    scopus 로고
    • Energetics of Charges in Organic Semiconductors and at Organic Donor-Acceptor Interfaces
    • Gorczak, N.; Swart, M.; Grozema, F. C. Energetics of Charges in Organic Semiconductors and at Organic Donor-Acceptor Interfaces J. Mater. Chem. C 2014, 2, 3467-3475
    • (2014) J. Mater. Chem. C , vol.2 , pp. 3467-3475
    • Gorczak, N.1    Swart, M.2    Grozema, F.C.3
  • 46
    • 0035829701 scopus 로고    scopus 로고
    • Vibronic Interactions and Superconductivity in Acene Anions and Cations
    • Kato, T.; Yamabe, T. Vibronic Interactions and Superconductivity in Acene Anions and Cations J. Chem. Phys. 2001, 115, 8592-8602
    • (2001) J. Chem. Phys. , vol.115 , pp. 8592-8602
    • Kato, T.1    Yamabe, T.2
  • 48
    • 78649246891 scopus 로고    scopus 로고
    • High triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphneylisobenzofuran
    • Johnson, J. C.; Nozik, A. J.; Michl, J. High triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphneylisobenzofuran J. Am. Chem. Soc. 2010, 132, 16302
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 16302
    • Johnson, J.C.1    Nozik, A.J.2    Michl, J.3
  • 49
    • 84879218167 scopus 로고    scopus 로고
    • Singlet Exciton Fission in Polycrystalline Pentacene: From Photophysics toward Devices
    • Wilson, M. W. B.; Rao, A.; Ehrler, B.; Friend, R. H. Singlet Exciton Fission in Polycrystalline Pentacene: From Photophysics toward Devices Acc. Chem. Res. 2013, 46, 1330-1338
    • (2013) Acc. Chem. Res. , vol.46 , pp. 1330-1338
    • Wilson, M.W.B.1    Rao, A.2    Ehrler, B.3    Friend, R.H.4
  • 50
    • 0001189804 scopus 로고
    • Electronic Interference Produced by a Benzene Embedded in a Polyacetylene Chain
    • Sautet, P.; Joachim, C. Electronic Interference Produced by a Benzene Embedded in a Polyacetylene Chain Chem. Phys. Lett. 1988, 153, 511-516
    • (1988) Chem. Phys. Lett. , vol.153 , pp. 511-516
    • Sautet, P.1    Joachim, C.2
  • 53
    • 0001101285 scopus 로고    scopus 로고
    • Topological Effects on Intramolecular Electron Transfer via Quantum Interference
    • Patoux, C.; Coudret, C.; Launay, J.-P.; Joachim, C.; Gourdon, A. Topological Effects on Intramolecular Electron Transfer via Quantum Interference Inorg. Chem. 1997, 36, 5037-5049
    • (1997) Inorg. Chem. , vol.36 , pp. 5037-5049
    • Patoux, C.1    Coudret, C.2    Launay, J.-P.3    Joachim, C.4    Gourdon, A.5


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