Modeling photoinduced charge transfer across π-conjugated heterojunctions

Journal of Physical Chemistry C

Volumn 117, Issue 24, 2013, Pages 12432-12437

  Shin, Yongwoo ^a   Lin, Xi ^a  

^a Boston University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BUILT-IN POTENTIAL; CHARGE-TRANSFER MECHANISM; ELECTRON-PHONON COUPLING EFFECTS; HETEROJUNCTION INTERFACES; INVERSION SYMMETRY; MODEL HAMILTONIANS; PHOTOINDUCED CHARGE TRANSFER; POLY-P-PHENYLENEVINYLENE;

ACTIVATION ENERGY; CHARGE TRANSFER; ELECTRON TRANSITIONS; INTERFACE STATES; OPEN CIRCUIT VOLTAGE; ORGANIC POLYMERS; PHASE INTERFACES;

HETEROJUNCTIONS;

EID: 84879431935     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp402137b     Document Type: Article

References (50)

1. Chiang, C.; Fincher, C. R. J.; Park, Y. W.; Heeger, A. J.; Shirakawa, H.; Louis, E. J.; Gau, S. C.; MacDiarmid, A. G. Electrical conductivity in doped polyacetylene Phys. Rev. Lett. 1977, 39, 1098-1101
2. Yu, G.; Gao, J.; Hummelen, J. C.; Wuld, F.; Heeger, A. J. Polymer photovoltaic cells: enhanced efficiencies via a network of internal donor-acceptor heterojunctions Science 1995, 270, 1789-1791
3. Sariciftci, N. S.; Smilowitz, L.; Heeger, A. J.; Wudl, F. Photoinduced electron transfer from a conducting polymer to buckminsterfullerene Science 1992, 258, 1474-1476
4. Gunes, S.; Neugebauer, H.; Sariciftci, N. S. Conjugated polymer-based organic solar cells Chem. Rev. 2007, 107, 1324-1338
5. Chen, W.; Xu, T.; He, F.; Wang, W.; Wang, C.; Strzalka, J.; Liu, Y.; Wen, J.; Miller, D. J.; Chen, J.; Hong, K.; Yu, L.; Darling, S. B. Hierarchical Nanomorphologies Promote Exciton Dissociation in Polymer/Fullerene Bulk Heterojunction Solar Cells Nano Lett. 2011, 11, 3707-3713
6. Bartelt, J. A.; Beiley, Z. M.; Hoke, E. T.; Mateker, W. R.; Douglas, J. D.; Collins, B. A.; Tumbleston, J. R.; Graham, K. R.; Amassian, A.; Ade, H.; Fréchet, J. M. J.; Toney, M. F.; Mcgehee, M. D. The Importance of Fullerene Percolation in the Mixed Regions of Polymer-Fullerene Bulk Heterojunction Solar Cells Adv. Energy Mater. 2012, 1-11
7. Janssen, R. A. J.; Hummelen, J. C.; Sariciftci, N. S. Polymer-Fullerene Bulk Heterojunction Solar Cells MRS Bull. 2005, 30, 33-36
8. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
9. van Faassen, M.; de Boeij, P. L.; van Leeuwen, R.; Berger, J. A.; Snijders, J. G. Ultranonlocality in Time-Dependent Current-Density-Functional Theory: Application to Conjugated Polymers Phys. Rev. Lett. 2002, 88, 186401
10. Kanai, Y.; Grossman, J. Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from ab initio calculations Nano Lett. 2007, 7, 1967-1972
11. Tamura, H.; Burghardt, I.; Tsukada, M. Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics J. Phys. Chem. C 2011, 115, 10205-10210
12. Li, M.; Lin, X. Adapted Su-Schrieffer-Heeger Hamiltonian for polypyrrole Phys. Rev. B 2010, 82, 155141
13. Heeger, A. J.; Kivelson, S.; Schrieffer, J. R.; Su, W.-P. Solitons in conducting polymers Rev. Mod. Phys. 1988, 60, 781-851
14. Lin, X.;; Li, J.;; Först, C. J.;; Yip, S. Multiple selflocalized electronic states in trans-polyacetylene. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 8943-8946.
15. Brabec, C. J.; Zera, G.; Cerullo, G.; De Silvestri, S.; Luzzati, S.; Hummelen, J. C.; Sariciftci, S. Tracing photoinduced electron transfer process in conjugated polymer/fullerene bulk heterojunctions in real time Chem. Phys. Lett. 2001, 340, 232-236
16. Goldstone, J.; Salam, A.; Weinberg, S. Broken Symmetries Phys. Rev. 1962, 127, 965-970
17. Shin, Y.; Li, M.; Botelho, A. L.; Lin, X. Escape mechanism of a self-trapped topological soliton Phys. Rev. B 2010, 82, 193101
18. Thompson, B.; Fréchet, J. Polymer-Fullerene Composite Solar Cells Angew. Chem., Int. Ed. 2008, 47, 58-77
19. Günes, S.; Neugebauer, H.; Sariciftci, N. Conjugated polymer-based organic solar cells Chem. Rev. 2007, 107, 1324-1338
20. Clarke, T.; Durrant, J. Charge photogeneration in organic solar cells Chem. Rev. 2010, 110, 6736-6767
21. Botelho, A. L.; Shin, Y.; Li, M.; Jiang, L.; Lin, X. Unified model Hamiltonian for conducting polymers J. Phys.: Condens. Matter 2011, 23, 455501
22. Su, W. P.; Schrieffer, J. R.; Heeger, A. J. Solitons in Polyacetylene Phys. Rev. Lett. 1979, 42, 1698-1701
23. Su, W. P.; Schrieffer, J. R.; Heeger, A. J. Soliton excitations in Polyacetylene Phys. Rev. B 1980, 22, 2099-2110
24. Su, W. P. Existence of Neutral Kinks in Polyacetylene Solid State Commun. 1980, 35, 899-901
25. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The electronic properties of graphene Rev. Mod. Phys. 2009, 81, 109-162
26. Chaikin, P. M.; Lubensky, T. C. Principles of condensed matter physics; Cambridge University Press: Cambridge, UK, 1995.
27. Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
28. Frisch, M. J. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
29. Lin, X.; Li, J.; Smela, E.; Yip, S. Polaron-Induced Conformation Change of a Single Polypyrrole Chain: An Intrinsic Actuation Mechanism Int. J. Quantum Chem. 2005, 102, 980-985
30. Lin, X.; Li, J.; Yip, S. Controlling Bending and Twisting of Conjugated Polymers via Solitons Phys. Rev. Lett. 2005, 95, 198303
31. Yannoni, C. S.; Clarke, T. C. Molecular Geometry of cis-and trans -Polyacetylene by Nutation NMR Spectroscopy Phys. Rev. Lett. 1983, 51, 1191-1193
32. Li, M.; Lin, X. Twin distortions of the Peierls instability Phys. Rev. B 2010, 81, 153102
33. Brazovskii, S.; Gor'kov, L.; Schrieffer, J. Influence of Interchain Electron Hopping on Commensurate One-Dimensional Conductors Phys. Scr. 1982, 25, 423
34. Mizes, H.; Conwell, E. Tight-binding theory of interchain coupling in doped polyacetylene Phys. Rev. B 1991, 43, 9053-9065
35. Wang, W.; Liu, Z.; Yao, K. Interchain coupling model for quasi-one-dimensional π -conjugated organic ferromagnets Phys. Rev. B 1997, 55, 12989-12994
36. Aryanpour, K.; Psiachos, D.; Mazumdar, S. Theory of interfacial charge-transfer complex photophysics in π -conjugated polymer-fullerene blends. Phys. Rev. B 2010, not supplied.
37. Castro, E.; Novoselov, K.; Morozov, S.; Peres, N.; Santos, J.; Nilsson, J.; Guinea, F.; Geim, A.; Neto, A. Electronic properties of a biased graphene bilayer J. Phys.: Condens. Matter 2010, 22, 175503
38. Pereira, V.; Ribeiro, R.; Peres, N.; Neto, A. C. Distortion of the perfect lattice structure in bilayer graphene Phys. Rev. B 2009, 79, 045421
39. 60 clusters Phys. Rev. Lett. 1991, 67, 2690-2693
40. 70: Effects of Coulomb interactions, lattice fluctuations, and anisotropy Phys. Rev. B 1994, 49, 16746-16752
41. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M. J.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
42. Miller, E. K.; Yang, C. Y.; Heeger, A. J. Polarized ultraviolet absorption of a highly oriented derivative of poly(paraphenylene vinylene) Phys. Rev. B 2000, 62, 6889-6891
43. 60 (Buckminsterfullerene) films Appl. Phys. Lett. 1991, 59, 2678-2680
44. Kim, H.; Kim, J. Y.; Lee, K.; Park, Y.; Jin, Y.; Suh, H. Organic photovoltaic cells based on conjugated polymer/fullerene composites Curr. Appl. Phys. 2001, 1, 139-143
45. Bransden, B. H.; Joachain, C. J. Introduction to Quantum Mechanics; Longman Scientific and Technical: Harlow, UK, 1989.
46. Miller, E. K.; Yoshida, D.; Yang, C. Y.; Heeger, A. J. Polarized ultraviolet absorption of highly oriented poly(2-methoxy,5-(2′-ethyl)- hexyloxy)-paraphenylene vinylene Phys. Rev. B 1999, 59, 4661-4664
47. Gartstein, Y. N.; Rice, M. J.; Conwell, E. M. Charge-conjugation symmetry breaking and the absorption spectra of polyphenylenes Phys. Rev. B 1995, 51, 5546-5549
48. Chandross, M.; Mazumdar, S.; Jeglinski, S.; Wei, X. Excitons in poly (para-phenylenevinylene) Phys. Rev. B 1994, 50, 14702
49. Kirova, N.; Brazovskii, S.; Bishop, A. A systematic theory of optical properties of phenylene-based polymers Synth. Met. 1999, 100, 29-53
50. Scharber, M. C.; Möhlbacher, 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