Why holes and electrons separate so well in polymer/fullerene photovoltaic cells

Journal of Physical Chemistry Letters

Volumn 2, Issue 21, 2011, Pages 2737-2741

  McMahon, David P ^a   Cheung, David L ^a   Troisi, Alessandro ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

GEOMETRIC STRUCTURE; QUANTUM SIMULATIONS; RECOMBINATION EFFICIENCY;

ELECTRONIC STRUCTURE; PHOTOVOLTAIC CELLS; PHOTOVOLTAIC EFFECTS; QUANTUM CHEMISTRY;

PHOTOELECTROCHEMICAL CELLS;

EID: 80455158185     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201325g     Document Type: Article

References (37)

1. Yu, G.; Gao, J.; Hummelen, J. C.; Wudl, F.; Heeger, A. J. Polymer Photovoltaic Cells-Enhanced Efficiencies Via a Network of Internal Donor-Acceptor Heterojunctions Science 1995, 270, 1789-1791 (Pubitemid 126635480)
2. Halls, J. J. M.; Walsh, C. A.; Greenham, N. C.; Marseglia, E. A.; Friend, R. H.; Moratti, S. C.; Holmes, A. B. Efficient Photodiodes from Interpenetrating Polymer Networks Nature 1995, 376, 498-500
3. Thompson, B. C.; Frechet, J. M. J. Organic Photovoltaics-Polymer- Fullerene Composite Solar Cells Angew. Chem., Int. Ed. 2008, 47, 58-77
4. Ohkita, H.; Cook, S.; Astuti, Y.; Duffy, W.; Tierney, S.; Zhang, W.; Heeney, M.; McCulloch, I.; Nelson, J.; Bradley, D. D. C.; Durrant, J. R. Charge Carrier Formation in Polythiophene/Fullerene Blend Films Studied by Transient Absorption Spectroscopy J. Am. Chem. Soc. 2008, 130, 3030-3042 (Pubitemid 351455974)
5. Park, S. H.; Roy, A.; Beaupre, S.; Cho, S.; Coates, N.; Moon, J. S.; Moses, D.; Leclerc, M.; Lee, K.; Heeger, A. J. Bulk Heterojunction Solar Cells with Internal Quantum Efficiency Approaching 100% Nat. Photonics 2009, 3, 297-U295
6. Howard, I. A.; Mauer, R.; Meister, M.; Laquai, F. Effect of Morphology on Ultrafast Free Carrier Generation in Polythiophene:Fullerene Organic Solar Cells J. Am. Chem. Soc. 2010, 132, 14866-14876
7. Piris, J.; Dykstra, T. E.; Bakulin, A. A.; van Loosdrecht, P. H. M.; Knulst, W.; Trinh, M. T.; Schins, J. M.; Siebbeles, L. D. A. Photogeneration and Ultrafast Dynamics of Excitons and Charges in P3HT/PCBM Blends J. Phys. Chem. C 2009, 113, 14500-14506
8. Braun, C. L. Electric Field Assisted Dissociatio of Charge Transfer States as a Mechanism of Photocarrier Production J. Chem. Phys. 1984, 80, 4157-4162
9. Peumans, P.; Forrest, S. R. Separation of Geminate Charge-Pairs at Donor-Acceptor Interfaces in Disordered Solids Chem. Phys. Lett. 2004, 398, 27-31
10. Deibel, C.; Strobel, T.; Dyakonov, V. Origin of the Efficient Polaron-Pair Dissociation in Polymer-Fullerene Blends Phys. Rev. Lett. 2009, 103, 036402
11. Arkhipov, V. I.; Emelianova, E. V.; Bassler, H. Hot Exciton Dissociation in a Conjugated Polymer Phys. Rev. Lett. 1999, 82, 1321-1324 (Pubitemid 129308908)
12. McMahon, D. P.; Troisi, A. Organic Semiconductors: Impact of Disorder at Different Timescales ChemPhysChem 2010, 11, 2067-2074
13. Cheung, D. L.; McMahon, D. P.; Troisi, A. A Realistic Description of the Charge Carrier Wave Function in Microcrystalline Polymer Semiconductors J. Am. Chem. Soc. 2009, 131, 11179-11186
14. Kanai, K.; Miyazaki, T.; Suzuki, H.; Inaba, M.; Ouchi, Y.; Seki, K. Effect of Annealing on the Electronic Structure of Poly(3-Hexylthiophene) Thin Film Phys. Chem. Chem. Phys. 2010, 12, 73-282
15. 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, 2085-2092
16. Deibel, C.; Mack, D.; Gorenflot, J.; Scholl, A.; Krause, S.; Reinert, F.; Rauh, D.; Dyakonov, V. Energetics of Excited States in the Conjugated Polymer Poly(3-hexylthiophene) Phys. Rev. B 2010, 81, 085202
17. Guan, Z. L.; Kim, J. B.; Wang, H.; Jaye, C.; Fischer, D. A.; Loo, Y. L.; Kahn, A. Direct Determination of the Electronic Structure of the Poly(3-hexylthiophene):Phenyl-[6,6]-C61 Butyric Acid Methyl Ester Blend Org. Electron. 2010, 11, 1779-1785
18. Hilczer, M.; Tachiya, M. Unified Theory of Geminate and Bulk Electron-Hole Recombination in Organic Solar Cells J. Phys. Chem. C 2010, 114, 6808-6813
19. Cheung, D. L.; Troisi, A. Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization J. Phys. Chem. C 2010, 114, 20479-20488
20. Mott, N. F. The Anderson Transition Proc. R. Soc. London, Ser. A 1977, 345, 169-205
21. Veldman, D.; Ipek, O.; Meskers, S. C. J.; Sweelssen, J.; Koetse, M. M.; Veenstra, S. C.; Kroon, J. M.; van Bavel, S. S.; Loos, J.; Janssen, R. A. J. Compositional and Electric Field Dependence of the Dissociation of Charge Transfer Excitons in Alternating Polyfluorene Copolymer/Fullerene Blends J. Am. Chem. Soc. 2008, 130, 7721-7735 (Pubitemid 351842136)
22. Liu, T.; Troisi, A. Absolute Rate of Charge Separation and Recombination in a Molecular Model of the P3HT/PCBM Interface J. Phys. Chem. C 2011, 115, 2406-2415
23. Albinsson, B.; Martensson, J. Long-Range Electron and Excitation Energy Transfer in Donor-Bridge-Acceptor Systems J. Photochem. Photobiol., C 2008, 9, 138-155
24. McConnell, H. Intramolecular Charge Transfer in Aromatic Free Radicals J. Chem. Phys. 1961, 35, 508
25. Street, R. A.; Northrup, J. E.; Salleo, A. Transport in Polycrystalline Polymer Thin-Film Transistors Phys. Rev. B 2005, 71, 165202-165213
26. Guo, J. M.; Ohkita, H.; Benten, H.; Ito, S. Charge Generation and Recombination Dynamics in Poly(3-hexylthiophene)/Fullerene Blend Films with Different Regioregularities and Morphologies J. Am. Chem. Soc. 2010, 132, 6154-6164
27. De Gennes, P. G. Scaling Concepts in Polymer Physics; Cornell University Press: Ithaca, NY, 1985.
28. Di Nuzzo, D.; Aguirre, A.; Shahid, M.; Gevaerts, V. S.; Meskers, S. C. J.; Janssen, R. A. J. Improved Film Morphology Reduces Charge Carrier Recombination into the Triplet Excited State in a Small Bandgap Polymer-Fullerene Photovoltaic Cell Adv. Mater. 2010, 22, 4321
29. Rispens, M. T.; Meetsma, A.; Rittberger, R.; Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C. Influence of the Solvent on the Crystal Structure of Pcbm and the Efficiency of MDMO-PPV:PCBM 'Plastic' Solar Cells Chem. Commun. 2003, 2116-2118 (Pubitemid 37076075)
30. Arosio, P.; Moreno, M.; Famulari, A.; Raos, G.; Catellani, M.; Meille, S. V. Ordered Stacking of Regioregular Head-to-Tail Polyalkylthiophenes: Insights from the Crystal Structure of Form I Poly(3- n -butylthiophene) Chem. Mater. 2009, 21, 78-87
31. Prosa, T. J.; Winokur, M. J.; Moulton, J.; Smith, P.; Heeger, A. J. X-ray Structural Studies of Poly(3-alkylthiophenes): An Example of an Inverse Comb Macromolecules 1992, 25, 4364-4372 (Pubitemid 23567554)
32. Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236 (Pubitemid 26399746)
33. Huang, D. M.; Faller, R.; Do, K.; Moulé, A. J. Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications J. Chem. Theory Comput. 2010, 6, 526-537
34. 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, 1591-1602
35. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19
36. McMahon, D. P.; Troisi, A. An Ad Hoc Tight Binding Method to Study the Electronic Structure of Semiconducting Polymers Chem. Phys. Lett. 2009, 480, 210-214
37. Verlaak, S.; Beljonne, D.; Cheyns, D.; Rolin, C.; Linares, M.; Castet, F.; Cornil, J.; Heremans, P. Electronic Structure and Geminate Pair Energetics at Organic-Organic Interfaces: The Case of Pentacene/C-60 Heterojunctions Adv. Funct. Mater. 2009, 19, 3809-3814