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Volumn 4, Issue 10, 2013, Pages 1613-1623

Efficient computational screening of organic polymer photovoltaics

Author keywords

[No Author keywords available]

Indexed keywords

EXCITON TRANSPORT; HIGH-EFFICIENCY; N-TYPE MATERIALS; ORGANIC PHOTOVOLTAICS; ORGANIC SOLAR CELL; OTHER PROPERTIES; POLYMER PHOTOVOLTAICS; SCREENING METHODS;

EID: 84878071966     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400215j     Document Type: Article
Times cited : (179)

References (102)
  • 2
    • 0003405496 scopus 로고    scopus 로고
    • U.S. Energy Information Administration: Washington, DC.
    • Annual Energy Review; U.S. Energy Information Administration: Washington, DC, 2012.
    • (2012) Annual Energy Review
  • 3
    • 84863229720 scopus 로고    scopus 로고
    • Polymer Solar Cells
    • Li, G.; Zhu, R.; Yang, Y. Polymer Solar Cells Nat. Photon. 2012, 6, 153-161
    • (2012) Nat. Photon. , vol.6 , pp. 153-161
    • Li, G.1    Zhu, R.2    Yang, Y.3
  • 4
    • 84860763046 scopus 로고    scopus 로고
    • Recent Development of Push-Pull Conjugated Polymers for Bulk-Heterojunction Photovoltaics: Rational Design and Fine Tailoring of Molecular Structures
    • Duan, C.; Huang, F.; Cao, Y. Recent Development of Push-Pull Conjugated Polymers for Bulk-Heterojunction Photovoltaics: Rational Design and Fine Tailoring of Molecular Structures J. Mater. Chem. 2012, 22, 10416-10434
    • (2012) J. Mater. Chem. , vol.22 , pp. 10416-10434
    • Duan, C.1    Huang, F.2    Cao, Y.3
  • 5
    • 0022594397 scopus 로고
    • Two-Layer Organic Photovoltaic Cell
    • Tang, C. W. Two-Layer Organic Photovoltaic Cell Appl. Phys. Lett. 1986, 48, 183
    • (1986) Appl. Phys. Lett. , vol.48 , pp. 183
    • Tang, C.W.1
  • 6
    • 0029483704 scopus 로고
    • Polymer photovoltaic cells: Enhanced efficiencies via a network of internal donor-acceptor heterojunctions
    • Yu, G.; Gao, J.; Hummelen, J. C.; Wudul, F.; Heeger, A. J. Polymer Photovoltaic Cells: Enhanced Efficiencies via a Network of Internal Donor-Acceptor Heterojunctions Science 1995, 270, 1789-1791 (Pubitemid 126635480)
    • (1995) Science , vol.270 , Issue.5243 , pp. 1789-1791
    • Yu, G.1    Gao, J.2    Hummelen, J.C.3    Wudl, F.4    Heeger, A.J.5
  • 7
    • 77956948185 scopus 로고    scopus 로고
    • A New Class of Semiconducting Polymers for Bulk Heterojunction Solar Cells with Exceptionally High Performance
    • Liang, Y.; Yu, L. A New Class of Semiconducting Polymers for Bulk Heterojunction Solar Cells with Exceptionally High Performance Acc. Chem. Res. 2010, 43, 1227-1236
    • (2010) Acc. Chem. Res. , vol.43 , pp. 1227-1236
    • Liang, Y.1    Yu, L.2
  • 8
    • 84866405451 scopus 로고    scopus 로고
    • Enhanced Power-Conversion Efficiency in Polymer Solar Cells Using an Inverted Device Structure
    • He, Z.; Zhong, C.; Su, S.; Xu, M.; Wu, H.; Cao, Y. Enhanced Power-Conversion Efficiency in Polymer Solar Cells Using an Inverted Device Structure Nat. Photon. 2012, 6, 593-597
    • (2012) Nat. Photon. , vol.6 , pp. 593-597
    • He, Z.1    Zhong, C.2    Su, S.3    Xu, M.4    Wu, H.5    Cao, Y.6
  • 9
    • 84875818028 scopus 로고    scopus 로고
    • Factors Limiting Device Efficiency in Organic Photovoltaics
    • Janssen, R. A. J.; Nelson, J. Factors Limiting Device Efficiency in Organic Photovoltaics Adv. Mater. 2012, 25, 1847-1858
    • (2012) Adv. Mater. , vol.25 , pp. 1847-1858
    • Janssen, R.A.J.1    Nelson, J.2
  • 10
    • 84862909277 scopus 로고    scopus 로고
    • Rational Design of High Performance Conjugated Polymers for Organic Solar Cells
    • Zhou, H.; Yang, L.; You, W. Rational Design of High Performance Conjugated Polymers for Organic Solar Cells Macromolecules 2012, 45, 607-632
    • (2012) Macromolecules , vol.45 , pp. 607-632
    • Zhou, H.1    Yang, L.2    You, W.3
  • 11
    • 79952231623 scopus 로고    scopus 로고
    • π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications
    • Facchetti, A. π-Conjugated Polymers for Organic Electronics and Photovoltaic Cell Applications Chem. Mater. 2010, 23, 733-758
    • (2010) Chem. Mater. , vol.23 , pp. 733-758
    • Facchetti, A.1
  • 12
    • 84855322193 scopus 로고    scopus 로고
    • Research Progress on Polymer Heterojunction Solar Cells
    • Wang, Y.; Wei, W.; Liu, X.; Gu, Y. Research Progress on Polymer Heterojunction Solar Cells Sol. Energ. Mat. Sol. Cells 2012, 98, 129-145
    • (2012) Sol. Energ. Mat. Sol. Cells , vol.98 , pp. 129-145
    • Wang, Y.1    Wei, W.2    Liu, X.3    Gu, Y.4
  • 13
    • 78649715323 scopus 로고    scopus 로고
    • Donor-Acceptor Block Copolymers for Photovoltaic Applications
    • Sommer, M.; Huettner, S.; Thelakkat, M. Donor-Acceptor Block Copolymers for Photovoltaic Applications J. Mater. Chem. 2010, 20, 10788-10797
    • (2010) J. Mater. Chem. , vol.20 , pp. 10788-10797
    • Sommer, M.1    Huettner, S.2    Thelakkat, M.3
  • 14
    • 84860502673 scopus 로고    scopus 로고
    • Calculating the Efficiency of Exciton Dissociation at the Interface between a Conjugated Polymer and an Electron Acceptor
    • Baranovskii, S. D.; Wiemer, M.; Nenashev, A. V.; Jansson, F.; Gebhard, F. Calculating the Efficiency of Exciton Dissociation at the Interface between a Conjugated Polymer and an Electron Acceptor J. Phys. Chem. Lett. 2012, 3, 1214-1221
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 1214-1221
    • Baranovskii, S.D.1    Wiemer, M.2    Nenashev, A.V.3    Jansson, F.4    Gebhard, F.5
  • 16
    • 79952144538 scopus 로고    scopus 로고
    • Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices
    • Beljonne, D.; Cornil, J.; Muccioli, L.; Zannoni, C.; Brédas, J.-L.; Castet, F. Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices Chem. Mater. 2011, 23, 591-609
    • (2011) Chem. Mater. , vol.23 , pp. 591-609
    • Beljonne, D.1    Cornil, J.2    Muccioli, L.3    Zannoni, C.4    Brédas, J.-L.5    Castet, F.6
  • 17
    • 80053371105 scopus 로고    scopus 로고
    • The Speed Limit for Sequential Charge Hopping in Molecular Materials
    • Troisi, A. The Speed Limit for Sequential Charge Hopping in Molecular Materials Org. Electron. 2011, 12, 1988-1991
    • (2011) Org. Electron. , vol.12 , pp. 1988-1991
    • Troisi, A.1
  • 18
    • 84860351735 scopus 로고    scopus 로고
    • Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption
    • Li, Y. Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption Acc. Chem. Res. 2012, 45, 723-733
    • (2012) Acc. Chem. Res. , vol.45 , pp. 723-733
    • Li, Y.1
  • 19
    • 84864211161 scopus 로고    scopus 로고
    • The Relative Importance of Domain Size, Domain Purity and Domain Interfaces to the Performance of Bulk-Heterojunction Organic Photovoltaics
    • Lyons, B. P.; Clarke, N.; Groves, C. The Relative Importance of Domain Size, Domain Purity and Domain Interfaces to the Performance of Bulk-Heterojunction Organic Photovoltaics Energy Environ. Sci. 2012, 5, 7657-7663
    • (2012) Energy Environ. Sci. , vol.5 , pp. 7657-7663
    • Lyons, B.P.1    Clarke, N.2    Groves, C.3
  • 20
    • 77955822350 scopus 로고    scopus 로고
    • Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity
    • Vehoff, T.; Baumeier, B.; Troisi, A.; Andrienko, D. Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity J. Am. Chem. Soc. 2010, 132, 11702-11708
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 11702-11708
    • Vehoff, T.1    Baumeier, B.2    Troisi, A.3    Andrienko, D.4
  • 21
    • 77954777864 scopus 로고    scopus 로고
    • Organic Semiconductors: Impact of Disorder at Different Timescales
    • McMahon, D. P.; Troisi, A. Organic Semiconductors: Impact of Disorder at Different Timescales ChemPhysChem 2010, 11, 2067-2074
    • (2010) ChemPhysChem , vol.11 , pp. 2067-2074
    • McMahon, D.P.1    Troisi, A.2
  • 23
    • 84875144952 scopus 로고    scopus 로고
    • Effects of Impurities on Operational Mechanism of Organic Bulk Heterojunction Solar Cells
    • Kaake, L.; Dang, X.-D.; Leong, W. L.; Zhang, Y.; Heeger, A.; Nguyen, T.-Q. Effects of Impurities on Operational Mechanism of Organic Bulk Heterojunction Solar Cells Adv. Mater. 2013, 25, 1706-1712
    • (2013) Adv. Mater. , vol.25 , pp. 1706-1712
    • Kaake, L.1    Dang, X.-D.2    Leong, W.L.3    Zhang, Y.4    Heeger, A.5    Nguyen, T.-Q.6
  • 24
    • 78649873609 scopus 로고    scopus 로고
    • Recombination Dynamics as a Key Determinant of Open Circuit Voltage in Organic Bulk Heterojunction Solar Cells: A Comparison of Four Different Donor Polymers
    • Maurano, A.; Hamilton, R.; Shuttle, C. G.; Ballantyne, A. M.; Nelson, J.; O'Regan, B.; Zhang, W.; McCulloch, I.; Azimi, H.; Morana, M. Recombination Dynamics as a Key Determinant of Open Circuit Voltage in Organic Bulk Heterojunction Solar Cells: A Comparison of Four Different Donor Polymers Adv. Mater. 2010, 22, 4987-4992
    • (2010) Adv. Mater. , vol.22 , pp. 4987-4992
    • Maurano, A.1    Hamilton, R.2    Shuttle, C.G.3    Ballantyne, A.M.4    Nelson, J.5    O'Regan, B.6    Zhang, W.7    McCulloch, I.8    Azimi, H.9    Morana, M.10
  • 25
    • 79954489164 scopus 로고    scopus 로고
    • Excited States and Optical Absorption of Small Semiconducting Clusters: Dopants, Defects and Charging
    • Fischer, S. A.; Isborn, C. M.; Prezhdo, O. V. Excited States and Optical Absorption of Small Semiconducting Clusters: Dopants, Defects and Charging Chem. Sci. 2011, 2, 400-406
    • (2011) Chem. Sci. , vol.2 , pp. 400-406
    • Fischer, S.A.1    Isborn, C.M.2    Prezhdo, O.V.3
  • 28
    • 50249144189 scopus 로고    scopus 로고
    • Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery
    • Rajan, K. Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery Annu. Rev. Mater. Res. 2008, 38, 299-322
    • (2008) Annu. Rev. Mater. Res. , vol.38 , pp. 299-322
    • Rajan, K.1
  • 31
    • 77249145493 scopus 로고    scopus 로고
    • Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b:2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor
    • Sánchez-Carrera, R. S.; Atahan, S.; Schrier, J.; Aspuru-Guzik, A. Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b:2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor J. Phys. Chem. C 2010, 114, 2334-2340
    • (2010) J. Phys. Chem. C , vol.114 , pp. 2334-2340
    • Sánchez-Carrera, R.S.1    Atahan, S.2    Schrier, J.3    Aspuru-Guzik, A.4
  • 34
    • 84871289626 scopus 로고    scopus 로고
    • First Principles High Throughput Screening of Oxynitrides for Water-Splitting Photocatalysts
    • Wu, Y.; Lazic, P.; Hautier, G.; Persson, K. First Principles High Throughput Screening of Oxynitrides for Water-Splitting Photocatalysts Energy Environ. Sci. 2013, 6, 157-168
    • (2013) Energy Environ. Sci. , vol.6 , pp. 157-168
    • Wu, Y.1    Lazic, P.2    Hautier, G.3    Persson, K.4
  • 36
    • 84867519658 scopus 로고    scopus 로고
    • Computational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics
    • Kazakov, A.; McLinden, M. O.; Frenkel, M. Computational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics Ind. Eng. Chem. Res. 2012, 51, 12537-12548
    • (2012) Ind. Eng. Chem. Res. , vol.51 , pp. 12537-12548
    • Kazakov, A.1    McLinden, M.O.2    Frenkel, M.3
  • 37
    • 80055000221 scopus 로고    scopus 로고
    • High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells
    • Martsinovich, N.; Troisi, A. High-Throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells J. Phys. Chem. C 2011, 115, 11781-11792
    • (2011) J. Phys. Chem. C , vol.115 , pp. 11781-11792
    • Martsinovich, N.1    Troisi, A.2
  • 38
    • 84865189101 scopus 로고    scopus 로고
    • Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
    • Kim, J.; Lin, L.-C.; Martin, R. L.; Swisher, J. A.; Haranczyk, M.; Smit, B. Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation Langmuir 2012, 28, 11914-11919
    • (2012) Langmuir , vol.28 , pp. 11914-11919
    • Kim, J.1    Lin, L.-C.2    Martin, R.L.3    Swisher, J.A.4    Haranczyk, M.5    Smit, B.6
  • 43
    • 84869456777 scopus 로고    scopus 로고
    • Inverse Design of Molecules with Optimal Reactivity Properties: Acidity of 2-Naphthol Derivatives
    • De Vleeschouwer, F.; Yang, W.; Beratan, D. N.; Geerlings, P.; De Proft, F. Inverse Design of Molecules With Optimal Reactivity Properties: Acidity of 2-Naphthol Derivatives Phys. Chem. Chem. Phys. 2012, 14, 16002-16013
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 16002-16013
    • De Vleeschouwer, F.1    Yang, W.2    Beratan, D.N.3    Geerlings, P.4    De Proft, F.5
  • 44
    • 84856512353 scopus 로고    scopus 로고
    • Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
    • Rupp, M.; Tkatchenko, A.; Müller, K. R.; Lilienfeld, von, O. A. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning Phys. Rev. Lett. 2012, 108, 058301
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 058301
    • Rupp, M.1    Tkatchenko, A.2    Müller, K.R.3    Lilienfeld Von, O.A.4
  • 45
    • 28844462494 scopus 로고    scopus 로고
    • Variational Particle Number Approach for Rational Compound Design
    • von Lilienfeld, O. A.; Lins, R. D.; Rothlisberger, U. Variational Particle Number Approach for Rational Compound Design Phys. Rev. Lett. 2005, 95, 153002
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 153002
    • Von Lilienfeld, O.A.1    Lins, R.D.2    Rothlisberger, U.3
  • 46
    • 33750193383 scopus 로고    scopus 로고
    • Molecular Grand-Canonical Ensemble Density Functional Theory and Exploration of Chemical Space
    • von Lilienfeld, O. A.; Tuckerman, M. E. Molecular Grand-Canonical Ensemble Density Functional Theory and Exploration of Chemical Space J. Chem. Phys. 2006, 125, 154104
    • (2006) J. Chem. Phys. , vol.125 , pp. 154104
    • Von Lilienfeld, O.A.1    Tuckerman, M.E.2
  • 47
    • 33847093903 scopus 로고    scopus 로고
    • Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework
    • DOI 10.1021/jp0646168
    • Keinan, S.; Hu, X.; Beratan, D. N.; Yang, W. Designing Molecules with Optimal Properties Using the Linear Combination of Atomic Potentials Approach in an AM1 Semiempirical Framework J. Phys. Chem. A 2007, 111, 176-181 (Pubitemid 46277961)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.1 , pp. 176-181
    • Keinan, S.1    Hu, X.2    Beratan, D.N.3    Yang, W.4
  • 48
    • 49749108601 scopus 로고    scopus 로고
    • A Gradient-Directed Monte Carlo Approach to Molecular Design
    • Hu, X.; Beratan, D. N.; Yang, W. A Gradient-Directed Monte Carlo Approach to Molecular Design J. Chem. Phys. 2008, 129, 064102
    • (2008) J. Chem. Phys. , vol.129 , pp. 064102
    • Hu, X.1    Beratan, D.N.2    Yang, W.3
  • 49
    • 49149112707 scopus 로고    scopus 로고
    • Inverse Molecular Design in a Tight-Binding Framework
    • Xiao, D.; Yang, W.; Beratan, D. N. Inverse Molecular Design in a Tight-Binding Framework J. Chem. Phys. 2008, 129, 044106
    • (2008) J. Chem. Phys. , vol.129 , pp. 044106
    • Xiao, D.1    Yang, W.2    Beratan, D.N.3
  • 50
    • 33644959798 scopus 로고    scopus 로고
    • Designing Molecules by Optimizing Potentials
    • Wang, M.; Hu, X.; Beratan, D. N.; Yang, W. Designing Molecules by Optimizing Potentials J. Am. Chem. Soc. 2006, 128, 3228-3232
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 3228-3232
    • Wang, M.1    Hu, X.2    Beratan, D.N.3    Yang, W.4
  • 51
    • 34547881899 scopus 로고    scopus 로고
    • Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory
    • von Lilienfeld, O. A.; Tuckerman, M. E. Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory J. Chem. Theory Comput. 2007, 3, 1083-1090
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1083-1090
    • Von Lilienfeld, O.A.1    Tuckerman, M.E.2
  • 52
    • 84870720323 scopus 로고    scopus 로고
    • Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis
    • Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G. Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis Comput. Mater. Sci. 2013, 68, 314-319
    • (2013) Comput. Mater. Sci. , vol.68 , pp. 314-319
    • Ong, S.P.1    Richards, W.D.2    Jain, A.3    Hautier, G.4
  • 53
    • 16244388286 scopus 로고    scopus 로고
    • Virtual exploration of the small-molecule chemical universe below 160 daltons
    • DOI 10.1002/anie.200462457
    • Fink, T.; Bruggesser, H.; Reymond, J.-L. Virtual Exploration of the Small-Molecule Chemical Universe Below 160 Da Angew. Chem. 2005, 44, 1504-1508 (Pubitemid 40460043)
    • (2005) Angewandte Chemie - International Edition , vol.44 , Issue.10 , pp. 1504-1508
    • Fink, T.1    Bruggesser, H.2    Reymond, J.-L.3
  • 55
    • 34247194965 scopus 로고    scopus 로고
    • Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
    • DOI 10.1021/ci600423u
    • Fink, T.; Reymond, J.-L. Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery J. Chem. Inf. Model. 2007, 47, 342-353 (Pubitemid 46615939)
    • (2007) Journal of Chemical Information and Modeling , vol.47 , Issue.2 , pp. 342-353
    • Fink, T.1    Raymond, J.-L.2
  • 58
    • 84862541665 scopus 로고    scopus 로고
    • Can Computational Approaches Aid in Untangling the Inherent Complexity of Practical Organic Photovoltaic Systems?
    • Sumpter, B. G.; Meunier, V. Can Computational Approaches Aid in Untangling the Inherent Complexity of Practical Organic Photovoltaic Systems? J. Polym. Sci., Part B: Polym. Phys. 2012, 50, 1071-1089
    • (2012) J. Polym. Sci., Part B: Polym. Phys. , vol.50 , pp. 1071-1089
    • Sumpter, B.G.1    Meunier, V.2
  • 59
    • 80051743576 scopus 로고    scopus 로고
    • Computational Design and Selection of Optimal Organic Photovoltaic Materials
    • O'Boyle, N. M.; Campbell, C. M.; Hutchison, G. R. Computational Design and Selection of Optimal Organic Photovoltaic Materials J. Phys. Chem. C 2011, 115, 16200-16210
    • (2011) J. Phys. Chem. C , vol.115 , pp. 16200-16210
    • O'Boyle, N.M.1    Campbell, C.M.2    Hutchison, G.R.3
  • 60
    • 0842341771 scopus 로고
    • Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model
    • Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model J. Am. Chem. Soc. 1985, 107, 3902-3909
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902-3909
    • Dewar, M.J.S.1    Zoebisch, E.G.2    Healy, E.F.3    Stewart, J.J.P.4
  • 61
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
    • DOI 10.1007/s00894-007-0233-4
    • Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements J. Mol. Model. 2007, 13, 1173-1213 (Pubitemid 47629446)
    • (2007) Journal of Molecular Modeling , vol.13 , Issue.12 , pp. 1173-1213
    • Stewart, J.J.P.1
  • 62
    • 22744459657 scopus 로고
    • An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines
    • Ridley, J.; Zerner, M. An Intermediate Neglect of Differential Overlap Technique for Spectroscopy: Pyrrole and the Azines Theor. Chem. Acc. 1973, 32, 111-134
    • (1973) Theor. Chem. Acc. , vol.32 , pp. 111-134
    • Ridley, J.1    Zerner, M.2
  • 63
    • 0037038507 scopus 로고    scopus 로고
    • Accurate prediction of band gaps in neutral heterocyclic conjugated polymers
    • DOI 10.1021/jp025999m
    • Hutchison, G. R.; Ratner, M. A.; Marks, T. J. Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers J. Phys. Chem. A 2002, 106, 10596-10605 (Pubitemid 35361209)
    • (2002) Journal of Physical Chemistry A , vol.106 , Issue.44 , pp. 10596-10605
    • Hutchison, G.R.1    Ratner, M.A.2    Marks, T.J.3
  • 64
    • 33645392241 scopus 로고    scopus 로고
    • Design Rules for Donors in Bulk-Heterojunction Solar Cells - Towards 10% Energy-Conversion Efficiency
    • Scharber, M. C.; Mühlbacher, D.; Koppe, M.; Denk, P.; Waldauf, C.; Heeger, A. J.; Brabec, C. J. Design Rules for Donors in Bulk-Heterojunction Solar Cells-Towards 10% Energy-Conversion Efficiency Adv. Mater. 2006, 18, 789-794
    • (2006) Adv. Mater. , vol.18 , pp. 789-794
    • Scharber, M.C.1    Mühlbacher, D.2    Koppe, M.3    Denk, P.4    Waldauf, C.5    Heeger, A.J.6    Brabec, C.J.7
  • 65
    • 0001396407 scopus 로고
    • Theoretical Investigation of the Conformational Behavior of 2, 2′-Bithiophene
    • Quattrocchi, C.; Lazzaroni, R.; Brédas, J. L. Theoretical Investigation of the Conformational Behavior of 2, 2′-Bithiophene Chem. Phys. Lett. 1993, 208, 120-124
    • (1993) Chem. Phys. Lett. , vol.208 , pp. 120-124
    • Quattrocchi, C.1    Lazzaroni, R.2    Brédas, J.L.3
  • 66
    • 0031549619 scopus 로고    scopus 로고
    • Single-bond torsional potentials in conjugated systems: A comparison of ab initio and density functional results
    • Karpfen, A.; Choi, C. H.; Kertesz, M. Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of Ab Initio and Density Functional Results J. Phys. Chem. A 1997, 101, 7426-7433 (Pubitemid 127580995)
    • (1997) Journal of Physical Chemistry A , vol.101 , Issue.40 , pp. 7426-7433
    • Karpfen, A.1    Choi, C.H.2    Kertesz, M.3
  • 67
    • 0030901325 scopus 로고    scopus 로고
    • Geometric structure and torsional potential of biisothianaphthene. A comparative DFT and ab initio study
    • DOI 10.1021/ja961586l, PII S0002786396015867
    • Viruela, P. M.; Viruela, R.; Ortí, E.; Brédas, J. L. Geometric Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and Ab Initio Study J. Am. Chem. Soc. 1997, 119, 1360-1369 (Pubitemid 27122064)
    • (1997) Journal of the American Chemical Society , vol.119 , Issue.6 , pp. 1360-1369
    • Viruela, P.M.1    Viruela, R.2    Orti, E.3    Bredas, J.-L.4
  • 68
    • 84874861497 scopus 로고    scopus 로고
    • Reassessing the Use of One-Electron Energetics in the Design and Characterization of Organic Photovoltaics
    • Savoie, B. M.; Jackson, N. E.; Marks, T. J.; Ratner, M. A. Reassessing the Use of One-Electron Energetics in the Design and Characterization of Organic Photovoltaics Phys. Chem. Chem. Phys. 2013, 15, 4538
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 4538
    • Savoie, B.M.1    Jackson, N.E.2    Marks, T.J.3    Ratner, M.A.4
  • 70
    • 67749120522 scopus 로고    scopus 로고
    • Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
    • Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 2818-2820
    • Stein, T.1    Kronik, L.2    Baer, R.3
  • 71
    • 72849108485 scopus 로고    scopus 로고
    • Molecular Understanding of Organic Solar Cells: The Challenges
    • Brédas, J.-L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Molecular Understanding of Organic Solar Cells: The Challenges Acc. Chem. Res. 2009, 42, 1691-1699
    • (2009) Acc. Chem. Res. , vol.42 , pp. 1691-1699
    • Brédas, J.-L.1    Norton, J.E.2    Cornil, J.3    Coropceanu, V.4
  • 72
    • 77957605610 scopus 로고    scopus 로고
    • Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells
    • Deibel, C.; Strobel, T.; Dyakonov, V. Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells Adv. Mater. 2010, 22, 4097-4111
    • (2010) Adv. Mater. , vol.22 , pp. 4097-4111
    • Deibel, C.1    Strobel, T.2    Dyakonov, V.3
  • 73
    • 80054927494 scopus 로고    scopus 로고
    • Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics
    • Isaacs, E. B.; Sharifzadeh, S.; Ma, B.; Neaton, J. B. Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics J. Phys. Chem. Lett. 2011, 2, 2531-2537
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2531-2537
    • Isaacs, E.B.1    Sharifzadeh, S.2    Ma, B.3    Neaton, J.B.4
  • 75
    • 84869064681 scopus 로고    scopus 로고
    • A Selenophene Analogue of PCDTBT: Selective Fine-Tuning of LUMO to Lower of the Bandgap for Efficient Polymer Solar Cells
    • Kim, B.; Yeom, H. R.; Yun, M. H.; Kim, J. Y.; Yang, C. A Selenophene Analogue of PCDTBT: Selective Fine-Tuning of LUMO to Lower of the Bandgap for Efficient Polymer Solar Cells Macromolecules 2012, 45, 8658-8664
    • (2012) Macromolecules , vol.45 , pp. 8658-8664
    • Kim, B.1    Yeom, H.R.2    Yun, M.H.3    Kim, J.Y.4    Yang, C.5
  • 76
    • 77950796120 scopus 로고    scopus 로고
    • Sequence-Controlled Polymerizations: The Next Holy Grail in Polymer Science?
    • Lutz, J.-F. Sequence-Controlled Polymerizations: The Next Holy Grail in Polymer Science? Polym. Chem. 2010, 1, 55-62
    • (2010) Polym. Chem. , vol.1 , pp. 55-62
    • Lutz, J.-F.1
  • 77
    • 79958807916 scopus 로고    scopus 로고
    • Bulk Heterojunction Solar Cells with Large Open-Circuit Voltage: Electron Transfer with Small Donor-Acceptor Energy Offset
    • Gong, X.; Tong, M.; Brunetti, F. G.; Seo, J.; Sun, Y.; Moses, D.; Wudl, F.; Heeger, A. J. Bulk Heterojunction Solar Cells With Large Open-Circuit Voltage: Electron Transfer With Small Donor-Acceptor Energy Offset Adv. Mater. 2011, 23, 2272-2277
    • (2011) Adv. Mater. , vol.23 , pp. 2272-2277
    • Gong, X.1    Tong, M.2    Brunetti, F.G.3    Seo, J.4    Sun, Y.5    Moses, D.6    Wudl, F.7    Heeger, A.J.8
  • 78
    • 79959457478 scopus 로고    scopus 로고
    • A Quantum-Chemical Perspective into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells
    • Risko, C.; McGehee, M. D.; Brédas, J.-L. A Quantum-Chemical Perspective Into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells Chem. Sci. 2011, 2, 1200-1218
    • (2011) Chem. Sci. , vol.2 , pp. 1200-1218
    • Risko, C.1    McGehee, M.D.2    Brédas, J.-L.3
  • 79
    • 77749234226 scopus 로고    scopus 로고
    • Intrinsic Charge Trapping in Organic and Polymeric Semiconductors: A Physical Chemistry Perspective
    • Kaake, L. G.; Barbara, P. F.; Zhu, X.-Y. Intrinsic Charge Trapping in Organic and Polymeric Semiconductors: A Physical Chemistry Perspective J. Phys. Chem. Lett. 2010, 1, 628-635
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 628-635
    • Kaake, L.G.1    Barbara, P.F.2    Zhu, X.-Y.3
  • 81
    • 78149233632 scopus 로고    scopus 로고
    • Ideal Diode Equation for Organic Heterojunctions. I. Derivation and Application
    • Giebink, N.; Wiederrecht, G.; Wasielewski, M.; Forrest, S. Ideal Diode Equation for Organic Heterojunctions. I. Derivation and Application Phys. Rev. B 2010, 82, 155305
    • (2010) Phys. Rev. B , vol.82 , pp. 155305
    • Giebink, N.1    Wiederrecht, G.2    Wasielewski, M.3    Forrest, S.4
  • 82
    • 78149233632 scopus 로고    scopus 로고
    • Ideal Diode Equation for Organic Heterojunctions. II. The Role of Polaron Pair Recombination
    • Giebink, N.; Lassiter, B.; Wiederrecht, G.; Wasielewski, M.; Forrest, S. Ideal Diode Equation for Organic Heterojunctions. II. The Role of Polaron Pair Recombination Phys. Rev. B 2010, 82, 155306
    • (2010) Phys. Rev. B , vol.82 , pp. 155306
    • Giebink, N.1    Lassiter, B.2    Wiederrecht, G.3    Wasielewski, M.4    Forrest, S.5
  • 83
    • 84867323568 scopus 로고    scopus 로고
    • Pathways to a New Efficiency Regime for Organic Solar Cells
    • Koster, L.; Shaheen, S. E.; Hummelen, J. C. Pathways to a New Efficiency Regime for Organic Solar Cells Adv. Energy Mater. 2012, 2, 1246-1253
    • (2012) Adv. Energy Mater. , vol.2 , pp. 1246-1253
    • Koster, L.1    Shaheen, S.E.2    Hummelen, J.C.3
  • 85
    • 84858959368 scopus 로고    scopus 로고
    • Entropy of Charge Separation in Organic Photovoltaic Cells: The Benefit of Higher Dimensionality
    • Gregg, B. A. Entropy of Charge Separation in Organic Photovoltaic Cells: The Benefit of Higher Dimensionality J. Phys. Chem. Lett. 2011, 2, 3013-3015
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 3013-3015
    • Gregg, B.A.1
  • 86
    • 84874083372 scopus 로고    scopus 로고
    • What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them
    • Liu, T.; Troisi, A. What Makes Fullerene Acceptors Special as Electron Acceptors in Organic Solar Cells and How to Replace Them Adv. Mater. 2013, 25, 1038-1041
    • (2013) Adv. Mater. , vol.25 , pp. 1038-1041
    • Liu, T.1    Troisi, A.2
  • 87
    • 79955688745 scopus 로고    scopus 로고
    • Organic Non-Fullerene Acceptors for Organic Photovoltaics
    • Sonar, P.; Fong Lim, J. P.; Chan, K. L. Organic Non-Fullerene Acceptors for Organic Photovoltaics Energy Environ. Sci. 2011, 4, 1558
    • (2011) Energy Environ. Sci. , vol.4 , pp. 1558
    • Sonar, P.1    Fong Lim, J.P.2    Chan, K.L.3
  • 89
    • 84858625785 scopus 로고    scopus 로고
    • Miscibility, Crystallinity, and Phase Development in P3HT/PCBM Solar Cells: Toward an Enlightened Understanding of Device Morphology and Stability
    • Collins, B. A.; Tumbleston, J. R.; Ade, H. Miscibility, Crystallinity, and Phase Development in P3HT/PCBM Solar Cells: Toward an Enlightened Understanding of Device Morphology and Stability J. Phys. Chem. Lett. 2011, 2, 3135-3145
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 3135-3145
    • Collins, B.A.1    Tumbleston, J.R.2    Ade, H.3
  • 90
    • 84873620236 scopus 로고    scopus 로고
    • Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study
    • Fu, Y.-T.; Risko, C.; Brédas, J.-L. Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study Adv. Mater. 2013, 25, 878-882
    • (2013) Adv. Mater. , vol.25 , pp. 878-882
    • Fu, Y.-T.1    Risko, C.2    Brédas, J.-L.3
  • 92
    • 78751487443 scopus 로고    scopus 로고
    • Side Chain Engineering of Fused Aromatic Thienopyrazine Based Low Band-Gap Polymers for Enhanced Charge Carrier Mobility
    • Mondal, R.; Ko, S.; Verploegen, E.; Becerril, H. A.; Toney, M. F.; Bao, Z. Side Chain Engineering of Fused Aromatic Thienopyrazine Based Low Band-Gap Polymers for Enhanced Charge Carrier Mobility J. Mater. Chem. 2010, 21, 1537-1543
    • (2010) J. Mater. Chem. , vol.21 , pp. 1537-1543
    • Mondal, R.1    Ko, S.2    Verploegen, E.3    Becerril, H.A.4    Toney, M.F.5    Bao, Z.6
  • 93
    • 84862909240 scopus 로고    scopus 로고
    • Band-Like Electron Transport in Organic Transistors and Implication of the Molecular Structure for Performance Optimization
    • Minder, N. A.; Ono, S.; Chen, Z.; Facchetti, A.; Morpurgo, A. F. Band-Like Electron Transport in Organic Transistors and Implication of the Molecular Structure for Performance Optimization Adv. Mater. 2012, 24, 503-508
    • (2012) Adv. Mater. , vol.24 , pp. 503-508
    • Minder, N.A.1    Ono, S.2    Chen, Z.3    Facchetti, A.4    Morpurgo, A.F.5
  • 95
    • 84867514161 scopus 로고    scopus 로고
    • Simulating Charge Injection and Dynamics in Microscale Organic Field-Effect Transistors
    • Gagorik, A. G.; Hutchison, G. R. Simulating Charge Injection and Dynamics in Microscale Organic Field-Effect Transistors J. Phys. Chem. C 2012, 116, 21232-21239
    • (2012) J. Phys. Chem. C , vol.116 , pp. 21232-21239
    • Gagorik, A.G.1    Hutchison, G.R.2
  • 96
    • 84861956207 scopus 로고    scopus 로고
    • Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Charge Traps
    • Madison, T. A.; Gagorik, A. G.; Hutchison, G. R. Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Charge Traps J. Phys. Chem. C 2012, 116, 11852-11858
    • (2012) J. Phys. Chem. C , vol.116 , pp. 11852-11858
    • Madison, T.A.1    Gagorik, A.G.2    Hutchison, G.R.3
  • 97
    • 78650168222 scopus 로고    scopus 로고
    • Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics
    • Hanwell, M. D.; Madison, T. A.; Hutchison, G. R. Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics J. Phys. Chem. C 2010, 114, 20417-20423
    • (2010) J. Phys. Chem. C , vol.114 , pp. 20417-20423
    • Hanwell, M.D.1    Madison, T.A.2    Hutchison, G.R.3
  • 99
    • 0037571112 scopus 로고    scopus 로고
    • Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
    • Halgren, T. A. Merck Molecular Force Field. I. Basis, Form, Scope, Parameterization, and Performance of MMFF94 J. Comput. Chem. 1996, 17, 490-519 (Pubitemid 126567067)
    • (1996) Journal of Computational Chemistry , vol.17 , Issue.5-6 , pp. 490-519
    • Halgren, T.A.1
  • 100
    • 0011134241 scopus 로고    scopus 로고
    • Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
    • Halgren, T. A. Merck Molecular Force Field. II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions J. Comput. Chem. 1996, 17, 520-552 (Pubitemid 126567068)
    • (1996) Journal of Computational Chemistry , vol.17 , Issue.5-6 , pp. 520-552
    • Halgren, T.A.1
  • 101
    • 0011143599 scopus 로고    scopus 로고
    • Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94
    • Halgren, T. A. Merck Molecular Force Field. III. Molecular Geometries and Vibrational Frequencies for MMFF94 J. Comput. Chem. 1996, 17, 553-586 (Pubitemid 126567069)
    • (1996) Journal of Computational Chemistry , vol.17 , Issue.5-6 , pp. 553-586
    • Halgren, T.A.1
  • 102
    • 0001061464 scopus 로고    scopus 로고
    • Merck molecular force field. IV. Conformational energies and geometries for MMFF94
    • Halgren, T. A.; Nachbar, R. B. Merck Molecular Force Field. IV. Conformational Energies and Geometries for MMFF94 J. Comput. Chem. 1996, 17, 587-615 (Pubitemid 126567070)
    • (1996) Journal of Computational Chemistry , vol.17 , Issue.5-6 , pp. 587-615
    • Halgren, T.A.1    Nachbar, R.B.2


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