Modeling charge transport in organic photovoltaic materials

Accounts of Chemical Research

Volumn 42, Issue 11, 2009, Pages 1768-1778

  Nelson, Jenny ^a   Kwiatkowski, Joe J ^a   Kirkpatrick, James ^a   Frost, Jarvist M ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 72849153627     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar900119f     Document Type: Article

References (39)

1. Koster, L. J. A.; Smits, E. C. P.; Mihailetchi, V. D.; Blom, P. W. M. Device model for the operation of polymer/fullerene bulk heterojunction solar cells. Phys. Rev. B 2005, 72, 085205.
2. Ballantyne, A. M.; Chen, L.; Dane, J.; Hammant, T.; Braun, F. M.; Heeney, M.; Duffy, W.; McCulloch, I.; Bradley, D. D. C.; Nelson, J. The effect of poly(3-hexylthiophene) molecular weight on charge transport and the performance of polymer: fullerene solar cells. Adv. Funct. Mater. 2008, 18, 2373-2380.
3. Shuttle, C. C.; O'Regan, B.; Ballantyne, A. M.; Nelson, J.; Bradley, D. D. C.; de Mello, J.; Durrant, J. R. Experimental determination of the rate law for charge carrier decay in a polythiophene: Fullerene solar cell. Appl. Phys. Lett. 2008, 92, 093311.
4. Nelson, J. Diffusion-limited recombination in polymer-fullerene blends and its influence on photocurrent collection. Phys. Rev. B2003, 67, 155209.
5. Kline, R. J.; McGehee, M. D.; Kadnikova, E. N.; Liu, J. S.; Frechet, J. M. J. Controlling the field-effect mobility of regioregular polythiophene by changing the molecular weight. Adv. Mater. 2003, 15, 1519-1522.
6. Yap, B. K.; Xia, R.; Campoy-Quiles, M.; Stavrinou, P. N.; Bradley, D. D. C. Simultaneous Optimization of Semiconducting Polymer Films for Optical Gain and Charge Carrier Mobility. Nat. Mater. 2008, 7, 376-380.
7. Tuladhar, S. M.; Poplavskyy, D.; Choulis, S. A.; Durrant, J. R.; Bradley, D. D. C.; Nelson, J. Ambipolar charge transport in films of methanofullerene and poly(phenylenevinylene)/methanofullerene blends. Adv. Funct. Mater. 2005, 15, 1171-1182. (Pubitemid 41042346)
8. Prins, P.; Grozema, F. C.; Siebbeles, L. D. A. Charge transport along phenylenevinylene molecular wires. Mol. Simul. 2006, 32, 695-705. (Pubitemid 44601089)
9. Scher, H.; Montroll, E. Anomalous transit-time dispersion in amorphous solids. Phys. Rev. B 1975, 12, 2455-2477.
10. Bassler, H. Charge Transport in Disordered Organic Photoconductors - a MonteCarlo Simulation Study. Phys. Status Solidi B 1993, 175, 15-56.
11. Dunlap, D. H.; Parris, P. E.; Kenkre, V. M. Charge-dipole model for the universal field dependence of mobilities in molecularly doped polymers. Phys. Rev. Lett. 1996, 77, 542-545.
12. Novikov, S. V. Charge-carrier transport in disordered polymers. J. Polym. Sci., Part B: Polym. Phys. 2003, 41, 2584-2594.
13. Yu, Z. C.; Smith, D. L.; Saxena, A.; Martin, R. L.; Bishop, A. R. Molecular geometry fluctuation model for the mobility of conjugated polymers. Phys. Rev. Lett. 2000, 84, 721-724.
14. Bredas, J. L.; Street, G. B.; Themans, B.; Andre, J. M. Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): Evolution of the electronic properties as a function of the torsion angle between adjacent rings. J. Chem. Phys. 1985, 83, 1323.
15. Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, C.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, flexible, and free. J. Comput Chem. 2005, 26, 1701-1718.
16. Coropceanu, V.; Cornil, J.; da Silva Filho, D. A.; Olivier, Y.; Silbey, R.; Brédas, J.-L. Charge transport in organic semiconductors (Chem. Rev. 2007, 107, 926-952).
17. Chem. Rev. 2007, 107, 2165.
18. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. Contemporary issues in electron transfer research. J. Phys. Chem. 1996, 100, 13148-13168.
19. Lemaur, V.; Steel, M.; Beljonne, D.; Bredas, J. L.; Cornil, J. Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: A full quantum-chemical treatment. J. Am. Chem. Soc. 2005, 127, 6077-6086. (Pubitemid 40577665)
20. Kwiatkowski, J. J.; Frost, J. M.; Kirkpatrick, J.; Nelson, J. Zero-point fluctuations in naphthalene and their effect on charge transport parameters. J. Phys. Chem. A 2008, 112, 9113-9117.
21. Lemaur, V.; Da Silva Filho, D. A.; Coropceanu, V.; Lehmann, M.; Geerts, Y.; Piris, J.; Debije, M. C.; Van de Craats, A. M.; Senthilkumar, K.; Siebbeles, L. D. A.; Warman, J. M.; Bredas, J. L.; Cornil, J. Charge transport properties in discotic liquid crystals: A quantum-chemical insight into structure-property relationships. J. Am. Chem. Soc. 2004, 126, 3271-3279. (Pubitemid 38380730)
22. Bredas, J. L.; Beljonne, D.; Coropceanu, V.; Cornil, J. Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers: A molecular picture. Chem. Rev. 2004, 104, 4971-5003.
23. Sakanoue, K.; Motoda, M.; Sugimoto, M.; Sakaki, S. A molecular orbital study on the hole transport property of organic amine compounds. J. Phys. Chem. A 1999, 103, 5551-5556. (Pubitemid 129579260)
24. Norton, J. E.; Bredas, J. L. Polarization energies in oligoacene semiconductor crystals. J. Am. Chem. Soc. 2008, 130, 12377-12384.
25. Valeev, E. F.; Coropceanu, V.; da Silva, D. A.; Salman, S.; Bredas, J. L. Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors. J. Am. Chem. Soc. 2006, 125, 9882-9886. (Pubitemid 44147973)
26. Kirkpatrick, J. An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian. Int. J. Quantum Chem. 2007, 108, 51-56. (Pubitemid 350134413)
27. Tuladhar, S. M.; Sims, M.; Kirkpatrick, J.; Maher, R. C.; Chatten, A. J.; Bradley, D. D. C.; Nelson, J.; Etchegoin, P. C.; Nielsen, C. B.; Massiot, P.; George, W. N.; Steinke, J. H. G. Influence of alkyl chain length on charge transport in symmetrically substituted poly(2,5-dialkoxy-p-phenylenevinylene) polymers. Phys. Rev. B 2009, 79, 035201.
28. Athanasopoulos, S.; Kirkpatrick, J.; Martinez, D.; Frost, J. M.; Foden, C. M.; Walker, A. B.; Nelson, J. Predictive Study of Charge Transport in Disordered Semiconducting Polymers. Nano Lett. 2007, 7, 1785-1788. (Pubitemid 47140461)
29. Kwiatkowski, J. J.; Nelson, J.; Li, H.; Bredas, J. L.; Wenzel, W.; Lennartz, C. Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq3). Phys. Chem. Chem. Phys. 2008, 10, 1852-1858.
30. van de Craats, A. M.; Warman, J. M.; Fechtenkotter, A.; Brand, J. D.; Harbison, M. A.; Mullen, K. Record charge carrier mobility in a room-temperature discotic liquid-crystalline derivative of hexabenzocoronene. Adv. Mater. 1999, 11, 1469-1472. (Pubitemid 129675589)
31. Andrienko, D.; Marcon, V.; Kremer, K. Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives. J. Chem. Phys. 2006, 125, 124902. (Pubitemid 44484223)
32. Marcon, V.; Vehoff, T.; Kirkpatrick, J.; Jeong, C.; Yoon, D. Y.; Kremer, K.; Andrienko, D. Columnar mesophases of hexabenzocoronene derivatives. I. Phase transitions. J. Chem. Phys. 2008, 129, 094505.
33. Kirkpatrick, J.; Marcon, V.; Nelson, J.; Kremer, K.; Andrienko, D. Charge mobility of discotic mesophases: A multiscale quantum and classical study. Phys. Rev. Lett. 2007, 98, 227402. (Pubitemid 47139721)
34. Tsuzuki, S.; Honda, K.; Azumi, R. Model Chemistry Calculations of Thiophene Dimer Interactions: Origin of π-Stacking. J. Am. Chem. Soc. 2002, 124, 12200-12209. (Pubitemid 35154887)
35. Chatten, A. J.; Ballantyne, A. M.; Frost, J. M.; Astuti, Y.; Durrant, J. R.; Nelson, J. 22nd Eur. Photovoltaic Sol. Energy Conf. 2007, 40, 1393-1398.
36. Kobayashi, S.; Takenobu, T.; Mori, S.; Fujiwara, A.; Iwasa, Y. Fabrication and characterization of C-60 thin-film transistors with high field-effect mobility. Appl. Phys. Lett. 2003, 82, 4581-4583.
37. Singh, T. B.; Sariciftci, N. S.; Yang, H.; Yang, L.; Plochberger, B.; Sitter, H. Correlation of crystalline and structural properties of C-60 thin films grown at various temperature with charge carrier mobility. Appl. Phys. Lett. 2007, 90, 213512. (Pubitemid 46828125)
38. Girifalco, L. A. Molecular-Properties of C-60 in the Gas and Solid-Phases. J. Phys. Chem. 1992, 96, 858-861.
39. Kwiatkowski, J. J.; Frost, J. M.; Nelson, J. The Effect of Morphology on Electron Field-Effect Mobility in Disordered C60 Thin Films. Nano Lett. 2009, 9, 1085-1090.