Charge transport simulations in conjugated dendrimers

Journal of Physical Chemistry A

Volumn 114, Issue 12, 2010, Pages 4388-4393

  Köse, Muhammet E ^a   Long, Hai ^b   Kim, Kwiseon ^b   Graf, Peter ^b   Ginley, David ^b  

^a NORTH DAKOTA STATE UNIVERSITY   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSPORT; CONJUGATED MATERIALS; DENSITY OF STATE; ELECTRIC FIELD DEPENDENCE; MOLECULAR MECHANICS CALCULATIONS; MONTE CARLO SIMULATION; QUANTUM-MECHANICAL CALCULATION; REORGANIZATION ENERGIES; STRUCTURE PROPERTY RELATIONSHIPS; THIOPHENE DENDRIMERS; TIME OF FLIGHT MEASUREMENTS; TRAP SITES;

AMORPHOUS FILMS; COMPUTER SIMULATION; ELECTRIC FIELDS; ELECTRON MOBILITY; FLIGHT SIMULATORS; MONTE CARLO METHODS; ORGANIC POLYMERS; QUANTUM THEORY; THIOPHENE;

DENDRIMERS;

EID: 77950267873     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp911051u     Document Type: Article

References (44)

1. Coropceanu, V.; Cornil, J.; da Silva, D. A.; Olivier, Y.; Silbey, R.; Bredas, J. L. Chem. Rev. 2007, 107, 926.
2. Bredas, J. L.; Beljonne, D.; Coropceanu, V.; Cornil, J. Chem. Rev. 2004, 104, 4971.
3. da Silva, D. A.; Kim, E. G.; Bredas, J. L. Adv. Mater. 2005, 17, 1072.
4. Bredas, J. L.; Calbert, J. P.; da Silva, D. A.; Cornil, J. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 5804.
5. Datta, A.; Mohakud, S.; Pati, S. K. J. Mater. Chem. 2007, 17, 1933.
6. Olivier, Y.; Lemaur, V.; Bredas, J. L.; Cornil, J. J. Phys. Chem. A 2006, 110, 6356.
7. Bassler, H. Phys. Status Solidi B 1993, 175, 15.
8. Kreouzis, T.; Poplavskyy, D.; Tuladhar, S. M.; Campoy-Quiles, M.; Nelson, J.; Campbell, A. J.; Bradley, D. D. C. Phys. Rev. B 2006, 73, 25201.
9. Gambino, S.; Samuel, I. D. W.; Barcena, H.; Burn, P. L. Org. Electron. 2008, 9, 220.
10. Gambino, S.; Stevenson, S. G.; Knights, K. A.; Burn, P. L.; Samuel, I. D. W. Adv. Funct. Mater. 2009, 19, 317.
11. Kwiatkowski, J. J.; Nelson, J.; Li, H.; Bredas, J. L.; Wenzel, W.; Lennartz, C. Phys. Chem. Chem. Phys. 2008, 10, 1852.
12. Kirkpatrick, J.; Nelson, J. J. Chem. Phys. 2005, 123, 084703.
13. Feng, X.; Marcon, V.; Pisula, W.; Hansen, M. R.; Kirkpatrick, J.; Grozema, F.; Andrienko, D.; Kremer, K.; Mullen, K. Nat. Mater. 2009, 8, 421.
14. Kirkpatrick, J.; Marcon, V.; Kremer, K.; Nelson, J.; Andrienko, D. J. Chem. Phys. 2008, 129, 094506.
15. Kirkpatrick, J.; Marcon, V.; Nelson, J.; Kremer, K.; Andrienko, D. Phys. Rev. Lett. 2007, 98, 227402.
16. Kose, M. E.; Mitchell, W. J.; Kopidakis, N.; Chang, C. H.; Shaheen, S. E.; Kim, K.; Rumbles, G. J. Am. Chem. Soc. 2007, 129, 14257.
17. Kose, M. E.; Graf, P.; Kopidakis, N.; Shaheen, S. E.; Kim, K.; Rumbles, G. ChemPhysChem, accepted.
18. Kopidakis, N.; Mitchell, W. J.; van de Lagemaat, J.; Ginley, D. S.; Rumbles, G.; Shaheen, S. E.; Ranee, W. L. Appl. Phys. Lett. 2006, 89, 103524.
19. Mitchell, W. J.; Kopidakis, N.; Rumbles, G.; Ginley, D. S.; Shaheen, S. E. J. Mater. Chem. 2005, 15, 4518.
20. Lo, S. C.; Burn, P. L. Chem. Rev. 2007, 107, 1097.
21. Xia, C. J.; Fan, X. W.; Locklin, J.; Advincula, R. C. Org. Lett. 2002, 4, 2067.
22. Xia, C. J.; Fan, X. W.; Locklin, J.; Advincula, R. C.; Gies, A.; Nonidez, W. J. Am. Chem. Soc. 2004, 126, 8735.
23. Burn, P. L.; Lo, S. C.; Samuel, I. D. W. Adv. Mater. 2007, 19, 1675.
24. Anthopoulos, T. D.; Markham, J. P. J.; Namdas, E. B.; Lawrence, J. R.; Samuel, I. D. W.; Lo, S. C.; Burn, P. L. Org. Electron.cs 2003, 4, 71.
25. Kwon, T. W.; Alam, M. M.; Jenekhe, S. A. Chem. Mater. 2004, 16, 4657.
26. Guo, M.; Yan, X. Z.; Goodson, T. Adv. Mater. 2008, 20, 4167.
27. Lupton, J. M.; Samuel, I. D. W.; Beavington, R.; Frampton, M. J.; Burn, P. L.; Bassler, H. Phys. Rev. B 2001, 63, 155206.
28. There is an increasing number of possible dendrimer pair occupation sites as the intermolecular separation increases. The probability of charge transfer reaction decreases with the intermolecular distance between the interacting chromophores. If two curves are generated defining both dependencies and multiplied with each other, then one would get a Gaussiantype distribution for possible configurations. Whether it would have an exactly Gaussian curve shape can be questionable, but we believe that the approach is fundamentally correct.
29. Case, D. A.; Darden, T.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Crowley, M.; Walker, R. C.; Zhang, W.; Merz, K. M.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Kolossváry, I.; Wong, K. F.; Paesani, F.; Vanicek, J.; Wu, X.; Brozell, S. R.; Steinbrecher, T.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Mathews, D. H.; Seetin, M. G.; Sagui, C.; Babin, V.; Kollman, P. A. Amber 10; University of California: San Francisco, 2008.
30. Wang, J. M.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157.
31. Frisch, M. J. T.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
32. Cieplak, P.; Cornell, W. D.; Bayly, C.; Kollman, P. A. J. Comput. Chem. 1995, 16, 1357.
33. Lemaur, V.; Steel, M.; Beljonne, D.; Bredas, J. L.; Cornil, J. J. Am. Chem. Soc. 2005, 127, 6077.
34. Huang, J. S.; Kertesz, M. Chem. Phys. Lett. 2004, 390, 110.
35. Valeev, E. F.; Coropceanu, V.; da Silva, D. A.; Salman, S.; Bredas, J. L. J. Am. Chem. Soc. 2006, 128, 9882.
36. Because we have a small ensemble of pairs for Monte Carlo simulation, we compare the waiting times of two random pairs to enable the carriers to follow favorable hopping sites. Otherwise, occupation of less favorable sites can significantly alter the carrier dynamics by delaying the carrier movement.
37. 24.3 meV for holes and 21.8 meV for electrons for 4G1-1S.
38. Troisi, A. Adv. Mater. 2007, 19, 2000.
39. Sakanoue, K.; Motoda, M.; Sugimoto, M.; Sakaki, S. J. Phys. Chem. A 1999, 103, 5551.
40. Hutchison, G. R.; Ratner, M. A.; Marks, T. J. J. Am. Chem. Soc. 2005, 127, 2339.
41. Gruhn, N. E.; da Silva, D. A.; Bill, T. G.; Malagoli, M.; Coropceanu, V.; Kahn, A.; Bredas, J. L. J. Am. Chem. Soc. 2002, 124, 7918.
42. Lupton, J. M.; Samuel, I. D. W.; Beavington, R.; Burn, P. L.; Bassler, H. Synth. Met. 2001, 127, 1703.
43. Borsenberger, P. M.; Pautmeier, L.; Bassler, H. J. Chem. Phys. 1991, 94, 5447.
44. Peled, A.; Schein, L. B. Chem. Phys. Lett. 1988, 153, 422.