메뉴 건너뛰기




Volumn 117, Issue 18, 2013, Pages 3869-3876

Theoretical study of torsional disorder in poly(3-alkylthiophene) single chains: Intramolecular charge-transfer character and implications for photovoltaic properties

Author keywords

[No Author keywords available]

Indexed keywords

COULOMBIC INTERACTIONS; ELECTRONIC EXCITATION; INTRAMOLECULAR CHARGE TRANSFERS; OPTOELECTRONIC PROPERTIES; PHOTOVOLTAIC PERFORMANCE; PHOTOVOLTAIC PROPERTY; POLY (3-HEXYLTHIOPHENE); POLY(3-ALKYLTHIOPHENE);

EID: 84877694199     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp401521j     Document Type: Article
Times cited : (27)

References (41)
  • 1
    • 57849118804 scopus 로고    scopus 로고
    • Free Energy Control of Charge Photogeneration in Polythiophene/Fullerene Solar Cells: The Influence of Thermal Annealing on P3HT/PCBM Blends
    • Clarke, T. M.; Ballantyne, A. M.; Nelson, J.; Bradley, D. D. C.; Durrant, J. R. Free Energy Control of Charge Photogeneration in Polythiophene/Fullerene Solar Cells: The Influence of Thermal Annealing on P3HT/PCBM Blends Adv. Funct. Mater. 2008, 18 (24) 4029-4035
    • (2008) Adv. Funct. Mater. , vol.18 , Issue.24 , pp. 4029-4035
    • Clarke, T.M.1    Ballantyne, A.M.2    Nelson, J.3    Bradley, D.D.C.4    Durrant, J.R.5
  • 2
    • 61649086441 scopus 로고    scopus 로고
    • Ultrafast Studies of Charge Generation in PCBM:P3HT Blend Films Following Excitation of the Fullerene PCBM
    • Cook, S.; Katoh, R.; Furube, A. Ultrafast Studies of Charge Generation in PCBM:P3HT Blend Films Following Excitation of the Fullerene PCBM J. Phys. Chem. C 2009, 113 (6) 2547-2552
    • (2009) J. Phys. Chem. C , vol.113 , Issue.6 , pp. 2547-2552
    • Cook, S.1    Katoh, R.2    Furube, A.3
  • 3
    • 77955371376 scopus 로고    scopus 로고
    • The Impact of Polymer Regioregularity on Charge Transport and Efficiency of P3HT:PCBM Photovoltaic Devices
    • Mauer, R.; Kastler, M.; Laquai, F. The Impact of Polymer Regioregularity on Charge Transport and Efficiency of P3HT:PCBM Photovoltaic Devices Adv. Funct. Mater. 2010, 20 (13) 2085-2092
    • (2010) Adv. Funct. Mater. , vol.20 , Issue.13 , pp. 2085-2092
    • Mauer, R.1    Kastler, M.2    Laquai, F.3
  • 6
    • 60749129503 scopus 로고    scopus 로고
    • Determining Exciton Coherence from the Photoluminescence Spectral Line Shape in Poly(3-hexylthiophene) Thin Films
    • Spano, F. C.; Clark, J.; Silva, C.; Friend, R. H. Determining Exciton Coherence from the Photoluminescence Spectral Line Shape in Poly(3- hexylthiophene) Thin Films J. Chem. Phys. 2009, 130 (7) 074904-16
    • (2009) J. Chem. Phys. , vol.130 , Issue.7 , pp. 074904-074916
    • Spano, F.C.1    Clark, J.2    Silva, C.3    Friend, R.H.4
  • 7
    • 33748276727 scopus 로고    scopus 로고
    • Excitons in Nanoscale Systems
    • Scholes, G. D.; Rumbles, G. Excitons in Nanoscale Systems Nat. Mater. 2006, 5 (9) 683-696
    • (2006) Nat. Mater. , vol.5 , Issue.9 , pp. 683-696
    • Scholes, G.D.1    Rumbles, G.2
  • 8
    • 61949220833 scopus 로고    scopus 로고
    • Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2′-ethylhexyl)oxy-1,4-phenylene vinylene)(MEH-PPV)
    • De Leener, C.; Hennebicq, E.; Sancho-Garcia, J. C.; Beljonne, D. Modeling the Dynamics of Chromophores in Conjugated Polymers: The Case of Poly(2-methoxy-5-(2′-ethylhexyl)oxy-1,4-phenylene vinylene)(MEH-PPV) J. Phys. Chem. B 2009, 113 (5) 1311-1322
    • (2009) J. Phys. Chem. B , vol.113 , Issue.5 , pp. 1311-1322
    • De Leener, C.1    Hennebicq, E.2    Sancho-Garcia, J.C.3    Beljonne, D.4
  • 9
    • 84886943260 scopus 로고    scopus 로고
    • Exciton Localization in Polymers with Static Disorder
    • Barford, W.; Trembath, D. Exciton Localization in Polymers with Static Disorder Phys. Rev. B 2009, 80 (16) 165418
    • (2009) Phys. Rev. B , vol.80 , Issue.16 , pp. 165418
    • Barford, W.1    Trembath, D.2
  • 10
    • 77955682330 scopus 로고    scopus 로고
    • Exciton Localization in Disordered Poly(3-hexylthiophene)
    • Barford, W.; Lidzey, D. G.; Makhov, D. V.; Meijer, A. J. H. Exciton Localization in Disordered Poly(3-hexylthiophene) J. Chem. Phys. 2010, 133, 044504
    • (2010) J. Chem. Phys. , vol.133 , pp. 044504
    • Barford, W.1    Lidzey, D.G.2    Makhov, D.V.3    Meijer, A.J.H.4
  • 11
    • 1442330502 scopus 로고    scopus 로고
    • Excitonic Coupling in Polythiophenes: Comparison of Different Calculation Methods
    • Beenken, W. J. D.; Pullerits, T. Excitonic Coupling in Polythiophenes: Comparison of Different Calculation Methods J. Chem. Phys. 2004, 120 (5) 2490-2495
    • (2004) J. Chem. Phys. , vol.120 , Issue.5 , pp. 2490-2495
    • Beenken, W.J.D.1    Pullerits, T.2
  • 12
    • 49349084807 scopus 로고    scopus 로고
    • Isolating the Effect of Torsional Defects on Mobility and Band Gap in Conjugated Polymers
    • Darling, S. B. Isolating the Effect of Torsional Defects on Mobility and Band Gap in Conjugated Polymers J. Phys. Chem. B 2008, 112 (30) 8891-8895
    • (2008) J. Phys. Chem. B , vol.112 , Issue.30 , pp. 8891-8895
    • Darling, S.B.1
  • 13
    • 2642519796 scopus 로고    scopus 로고
    • Spectroscopic Units in Conjugated Polymers: A Quantum Chemically Founded Concept?
    • Beenken, W. J. D.; Pullerits, T. Spectroscopic Units in Conjugated Polymers: A Quantum Chemically Founded Concept? J. Phys. Chem. B 2004, 108 (20) 6164-6169
    • (2004) J. Phys. Chem. B , vol.108 , Issue.20 , pp. 6164-6169
    • Beenken, W.J.D.1    Pullerits, T.2
  • 14
    • 84867436982 scopus 로고    scopus 로고
    • Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A Characterization from Tuned Long-Range Corrected Density Functionals
    • not supplied
    • Pandey, L.; Doiron, C.; Sears, J.; Bredas, J.-L. Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A Characterization from Tuned Long-Range Corrected Density Functionals. Phys. Chem. Chem. Phys. 2012, not supplied.
    • (2012) Phys. Chem. Chem. Phys.
    • Pandey, L.1    Doiron, C.2    Sears, J.3    Bredas, J.-L.4
  • 15
    • 55849117399 scopus 로고    scopus 로고
    • Long-range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
    • Chai, J.-D.; Head-Gordon, M. Long-range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10 (44) 6615-6620
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , Issue.44 , pp. 6615-6620
    • Chai, J.-D.1    Head-Gordon, M.2
  • 16
    • 3142771297 scopus 로고    scopus 로고
    • A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP)
    • Yanai, T.; Tew, D. P.; Handy, N. C. A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393 (1-3) 51-57
    • (2004) Chem. Phys. Lett. , vol.393 , Issue.13 , pp. 51-57
    • Yanai, T.1    Tew, D.P.2    Handy, N.C.3
  • 17
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction
    • Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27 (15) 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , Issue.15 , pp. 1787-1799
    • Grimme, S.1
  • 19
    • 33845753887 scopus 로고    scopus 로고
    • Assessment of a Long-Range Corrected Hybrid Functional
    • Vydrov, O. A.; Scuseria, G. E. Assessment of a Long-Range Corrected Hybrid Functional J. Chem. Phys. 2006, 125 (23) 234109-9
    • (2006) J. Chem. Phys. , vol.125 , Issue.23 , pp. 234109-234119
    • Vydrov, O.A.1    Scuseria, G.E.2
  • 20
    • 15444372256 scopus 로고    scopus 로고
    • Exciton Sizes of Conducting Polymers Predicted by Time-Dependent Density Functional Theory
    • Tretiak, S.; Igumenshchev, K.; Chernyak, V. Exciton Sizes of Conducting Polymers Predicted by Time-Dependent Density Functional Theory Phys. Rev. B 2005, 71 (3) 033201
    • (2005) Phys. Rev. B , vol.71 , Issue.3 , pp. 033201
    • Tretiak, S.1    Igumenshchev, K.2    Chernyak, V.3
  • 23
    • 0037444696 scopus 로고    scopus 로고
    • Natural Transition Orbitals
    • Martin, R. L. Natural Transition Orbitals J. Chem. Phys. 2003, 118, 4775
    • (2003) J. Chem. Phys. , vol.118 , pp. 4775
    • Martin, R.L.1
  • 24
    • 70450206724 scopus 로고    scopus 로고
    • revision B.01; Gaussian, Inc. Wallingford, CT
    • Frisch, M. J. Gaussian 09, revision B.01; Gaussian, Inc.: Wallingford, CT, 2009.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 25
    • 0029637644 scopus 로고
    • Ab Initio Determination of the Geometric Structure and Internal Rotation Potential of 2,2′-Bithiophene
    • Orti, E.; Viruela, P. M.; Sanchez-Marin, J.; Tomas, F. Ab Initio Determination of the Geometric Structure and Internal Rotation Potential of 2,2′-Bithiophene J. Phys. Chem. 1995, 99 (14) 4955-4963
    • (1995) J. Phys. Chem. , vol.99 , Issue.14 , pp. 4955-4963
    • Orti, E.1    Viruela, P.M.2    Sanchez-Marin, J.3    Tomas, F.4
  • 26
    • 66349101634 scopus 로고    scopus 로고
    • Importance of Side Chains and Backbone Length in Defect Modeling of Poly(3-alkylthiophenes)
    • Darling, S. B.; Sternberg, M. Importance of Side Chains and Backbone Length in Defect Modeling of Poly(3-alkylthiophenes) J. Phys. Chem. B 2009, 113 (18) 6215-6218
    • (2009) J. Phys. Chem. B , vol.113 , Issue.18 , pp. 6215-6218
    • Darling, S.B.1    Sternberg, M.2
  • 27
    • 0242489465 scopus 로고    scopus 로고
    • Intermolecular Interactions in Bithiophene as a Model for Polythiophene
    • van Eijck, L.; Johnson, M. R.; Kearley, G. J. Intermolecular Interactions in Bithiophene as a Model for Polythiophene J. Phys. Chem. A 2003, 107 (42) 8980-8984
    • (2003) J. Phys. Chem. A , vol.107 , Issue.42 , pp. 8980-8984
    • Van Eijck, L.1    Johnson, M.R.2    Kearley, G.J.3
  • 28
    • 75749110176 scopus 로고    scopus 로고
    • Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers
    • Moreno, M.; Casalegno, M.; Raos, G.; Meille, S. V.; Po, R. Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers J. Phys. Chem. B 2010, 114 (4) 1591-1602
    • (2010) J. Phys. Chem. B , vol.114 , Issue.4 , pp. 1591-1602
    • Moreno, M.1    Casalegno, M.2    Raos, G.3    Meille, S.V.4    Po, R.5
  • 29
    • 0000189651 scopus 로고
    • Density-functional Thermochemistry III. the Role of Exact Exchange
    • Becke, A. D. Density-functional Thermochemistry III. The Role of Exact Exchange J. Chem. Phys. 1993, 98 (7) 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , Issue.7 , pp. 5648-5652
    • Becke, A.D.1
  • 30
    • 28544448728 scopus 로고    scopus 로고
    • Single-reference Ab Initio Methods for the Calculation of Excited States of Large Molecules
    • Dreuw, A.; Head-Gordon, M. Single-reference Ab Initio Methods for the Calculation of Excited States of Large Molecules Chem. Rev. 2005, 105 (11) 4009-4037
    • (2005) Chem. Rev. , vol.105 , Issue.11 , pp. 4009-4037
    • Dreuw, A.1    Head-Gordon, M.2
  • 31
    • 11644266970 scopus 로고
    • Electronic Population Analysis on LCAO-MO Molecular Wave Functions. i
    • Mulliken, R. S. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I J. Chem. Phys. 1955, 23 (10) 1833-1840
    • (1955) J. Chem. Phys. , vol.23 , Issue.10 , pp. 1833-1840
    • Mulliken, R.S.1
  • 32
    • 0000207183 scopus 로고
    • Thermochromic Properties of Polythiophene Derivatives: Formation of Localized and Delocalized Conformational Defects
    • Roux, C.; Leclerc, M. Thermochromic Properties of Polythiophene Derivatives: Formation of Localized and Delocalized Conformational Defects Chem. Mater. 1994, 6 (5) 620-624
    • (1994) Chem. Mater. , vol.6 , Issue.5 , pp. 620-624
    • Roux, C.1    Leclerc, M.2
  • 33
    • 0037515662 scopus 로고    scopus 로고
    • Planar-to-Nonplanar Conformational Transition in Thermochromic Polythiophenes: A Spectroscopic Study
    • Garreau, S.; Leclerc, M.; Errien, N.; Louarn, G. Planar-to-Nonplanar Conformational Transition in Thermochromic Polythiophenes: A Spectroscopic Study Macromolecules 2003, 36 (3) 692-697
    • (2003) Macromolecules , vol.36 , Issue.3 , pp. 692-697
    • Garreau, S.1    Leclerc, M.2    Errien, N.3    Louarn, G.4
  • 35
    • 33751030358 scopus 로고    scopus 로고
    • Comprehensive Evaluation of the Absorption, Photophysical, Energy Transfer, Structural, and Theoretical Properties of α-oligothiophenes with One to Seven Rings
    • Becker, R. S.; de Melo, J. S.; Macanita, A. L.; Elisei, F. Comprehensive Evaluation of the Absorption, Photophysical, Energy Transfer, Structural, and Theoretical Properties of α-oligothiophenes with One to Seven Rings J. Phys. Chem. 1996, 100 (48) 18683-18695
    • (1996) J. Phys. Chem. , vol.100 , Issue.48 , pp. 18683-18695
    • Becker, R.S.1    De Melo, J.S.2    Macanita, A.L.3    Elisei, F.4
  • 36
    • 0001084618 scopus 로고    scopus 로고
    • Optical and Structural Properties of Oligothiophene Crystalline Films
    • Kanemitsu, Y.; Shimizu, N.; Suzuki, K.; Shiraishi, Y.; Kuroda, M. Optical and Structural Properties of Oligothiophene Crystalline Films Phys. Rev. B 1996, 54 (3) 2198
    • (1996) Phys. Rev. B , vol.54 , Issue.3 , pp. 2198
    • Kanemitsu, Y.1    Shimizu, N.2    Suzuki, K.3    Shiraishi, Y.4    Kuroda, M.5
  • 37
    • 0000824970 scopus 로고    scopus 로고
    • Synthesis and UV-Visible Properties of Soluble Regioregular Oligo(3-octylthiophenes), Monomer to Hexamer
    • Bidan, G.; De Nicola, A.; Enée, V.; Guillerez, S. Synthesis and UV-Visible Properties of Soluble Regioregular Oligo(3-octylthiophenes), Monomer to Hexamer Chem. Mater. 1998, 10 (4) 1052-1058
    • (1998) Chem. Mater. , vol.10 , Issue.4 , pp. 1052-1058
    • Bidan, G.1    De Nicola, A.2    Enée, V.3    Guillerez, S.4
  • 38
    • 0031222029 scopus 로고    scopus 로고
    • Effective Conjugation Length and UV/Vis Spectra of Oligomers
    • Meier, H.; Stalmach, U.; Kolshorn, H. Effective Conjugation Length and UV/Vis Spectra of Oligomers Acta Polym. 1997, 48 (9) 379-384
    • (1997) Acta Polym. , vol.48 , Issue.9 , pp. 379-384
    • Meier, H.1    Stalmach, U.2    Kolshorn, H.3
  • 39
    • 33751554317 scopus 로고
    • Determination of the Electronic Structure of Thiophene Oligomers and Extrapolation to Polythiophene
    • Jones, D.; Guerra, M.; Favaretto, L.; Modelli, A.; Fabrizio, M.; Distefano, G. Determination of the Electronic Structure of Thiophene Oligomers and Extrapolation to Polythiophene J. Phys. Chem. 1990, 94 (15) 5761-5766
    • (1990) J. Phys. Chem. , vol.94 , Issue.15 , pp. 5761-5766
    • Jones, D.1    Guerra, M.2    Favaretto, L.3    Modelli, A.4    Fabrizio, M.5    Distefano, G.6
  • 40
    • 31044448403 scopus 로고    scopus 로고
    • Relation between Absorption and Crystallinity of Poly(3-hexylthiophene)/ Fullerene Films for Plastic Solar Cells
    • Zhokhavets, U.; Erb, T.; Gobsch, G.; Al-Ibrahim, M.; Ambacher, O. Relation Between Absorption and Crystallinity of Poly(3-hexylthiophene)/ Fullerene Films for Plastic Solar Cells Chem. Phys. Lett. 2006, 418 (4-6) 347-350
    • (2006) Chem. Phys. Lett. , vol.418 , Issue.46 , pp. 347-350
    • Zhokhavets, U.1    Erb, T.2    Gobsch, G.3    Al-Ibrahim, M.4    Ambacher, O.5
  • 41
    • 22944489854 scopus 로고    scopus 로고
    • Correlation between Structural and Optical Properties of Composite Polymer/Fullerene Films for Organic Solar Cells
    • Erb, T.; Zhokhavets, U.; Gobsch, G.; Raleva, S.; Stühn, B.; Schilinsky, P.; Waldauf, C.; Brabec, C. J. Correlation Between Structural and Optical Properties of Composite Polymer/Fullerene Films for Organic Solar Cells Adv. Funct. Mater. 2005, 15 (7) 1193-1196
    • (2005) Adv. Funct. Mater. , vol.15 , Issue.7 , pp. 1193-1196
    • Erb, T.1    Zhokhavets, U.2    Gobsch, G.3    Raleva, S.4    Stühn, B.5    Schilinsky, P.6    Waldauf, C.7    Brabec, C.J.8


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.