Charge carrier motion in disordered conjugated polymers: A multiscale Ab initio study

Nano Letters

Volumn 9, Issue 12, 2009, Pages 3996-4000

  Vukmirović, Nenad ^a   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO STUDY; DIRECT CALCULATION; DISORDERED SYSTEM; ELECTRON-PHONON COUPLING CONSTANT; MULTISCALE METHOD; MULTISCALES; PHENOMENOLOGICAL MODELS; POLY-3-HEXYLTHIOPHENE;

PHONONS; POLYMERS; SIMULATORS;

CONJUGATED POLYMERS;

NANOMATERIAL; POLYMER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRIC CONDUCTIVITY; STATIC ELECTRICITY; ULTRASTRUCTURE;

COMPUTER SIMULATION; ELECTRIC CONDUCTIVITY; MODELS, CHEMICAL; NANOSTRUCTURES; POLYMERS; STATIC ELECTRICITY;

EID: 71949099754     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl9021539     Document Type: Article

References (37)

1. Sirringhaus, H.; Brown, P. J.; Friend, R. H.; Nielsen, M. M.; Bechgaard, K.; Langeveld-Voss, B. M. W.; Spiering, A. J. H.; Janssen, R. A. J.; Meijer, E. W.; Herwig, P.; de Leeuw, D. M. Nature 1999, 401, 685-688.
2. Kline, R. J.; McGehee, M. D.; Toney, M. F. Nat. Mater. 2006, 5, 222-228.
3. Burroughes, J. H.; Bradley, D. D. C.; Brown, A. R.; Marks, R. N.; Mackay, K.; Friend, R. H.; Burns, P. L.; Holmes, A. B. Nature 1990, 347, 539-541.
4. Yap, B. K.; Xia, R.; Campoy-Quiles, M.; Stavrinou, P. N.; Bradley, D. D. C. Nat. Mater. 2008, 7, 376-380.
5. Sariciftci, N. S.; Braun, D.; Zhang, C.; Srdanov, V. I.; Heeger, A. J.; Stucky, G.; Wudl, F. Appl. Phys. Lett. 1993, 62, 585-587.
6. Kim, Y.; Cook, S.; Tuladhar, S. M.; Choulis, S. A.; Nelson, J.; Durrant, J. R.; Bradley, D. D. C.; Giles, M.; McCulloch, I.; Ha, C.-S.; Ree, M. Nat. Mater. 2006, 5, 197-203.
7. Tuladhar, S. M.; Sims, M.; Kirkpatrick, J.; Maher, R. C.; Chatten, A. J.; Bradley, D. D. C.; Nelson, J.; Etchegoin, P. G.; Nielsen, C. B.; Massiot, P.; George, W. N.; Steinke, J. H. G. Phys. Rev. B 2009, 79, 035201.
8. Baranovskii, S. D.; Cordes, H.; Hensel, F.; Leising, G. Phys. Rev. B 2000, 62, 7934-7938.
9. Arkhipov, V. I.; Heremans, P.; Emelianova, E. V.; Adriaenssens, G. J.; Bassler, H. Appl. Phys. Lett. 2003, 82, 3245-3247.
10. Borsenberger, P. M.; Pautmeier, L.; Bassler, H. J. Chem. Phys. 1991, 94, 5447-5454.
11. Vissenberg, M. C. J. M.; Matters, M. Phys. Rev. B 1998, 57, 12964-12967.
12. Pasveer, W. F.; Cottaar, J.; Tanase, C.; Coehoorn, R.; Bobbert, P. A.; Blom, P. W. M.; de Leeuw, D. M.; Michels, M. A. J. Phys. Rev. Lett. 2005, 94, 206601.
13. Kirkpatrick, J.; Marcon, V.; Nelson, J.; Kremer, K.; Andrienko, D. Phys. Rev. Lett. 2007, 98, 227402.
14. Deng, W.-Q.; Goddard, W. A. J. Phys. Chem. B 2004, 108, 8614-8621.
15. Athanasopoulos, S.; Kirkpatrick, J.; Martinez, D.; Frost, J. M.; Foden, C. M.; Walker, A. B.; Nelson, J. Nano lett. 2007, 7, 1786-1788.
16. Troisi, A.; Cheung, D. L.; Andrienko, D. Phys. Rev. Lett. 2009, 102, 116602.
17. Kwiatkowski, J. J.; Frost, J. M.; Nelson, J. Nano Lett. 2009, 9, 1085-1090.
18. Coropceanu, V.; Cornil, J.; da Silva Filho, D. A.; Olivier, Y.; Silbey, R.; Bredas, J.-L. Chem. Rev. 2007, 107, 926-952.
19. Coehoorn, R.; Pasveer, W. F.; Bobbert, P. A.; Michels, M. A. J. Phys. Rev. B 2005, 72, 155206.
20. Miller, A.; Abrahams, E. Phys. Rev. 1960, 120, 745-755.
21. A value of ∼100 ps can be estimated from Figure 3b as the longest time scale for relevant electronic transitions and we have checked that ∼100 ps molecular dynamics simulation does not change the shape of the chains.
22. Meisel, K. D.; Vocks, H.; Bobbert, P. A. Phys. Rev. B 2005, 71, 205206.
23. Zade, S. S.; Bendikov, M. Chem.-Eur. J. 2008, 14, 6734-6741.
24. See Supporting Information.
25. Vukmirović, N.; Wang, L.-W. J. Chem. Phys. 2008, 128, 121102.
26. Vukmirović, N.; Wang, L.-W. J. Phys. Chem. B 2009, 113, 409-415.
27. Wang, L.-W. Phys. Rev. Lett. 2002, 88, 256402.
28. Ambegaokar, V.; Halperin, B. I.; Langer, J. S. Phys. Rev. B 1971, 4, 2612-2620.
29. Tanase, C.; Meijer, E. J.; Blom, P. W. M.; de Leeuw, D. M. Phys. Rev. Lett. 2003, 97, 216601.
30. Craciun, N. I.; Wildeman, J.; Blom, P. W. M. Phys. Rev. Lett. 2008, 100, 056601.
31. Sirringhaus, H.; Tessler, N.; Friend, R. H. Science 1998, 280, 1741-1744.
32. Goh, C.; Kline, R. J.; McGehee, M. D.; Kadnikova, E. N.; Frechet, J. M. J. Appl. Phys. Lett. 2005, 86, 122110.
33. Hutchison, G. R.; Zhao, Y.-J.; Delley, B.; Freeman, A. J.; Ratner, M. A.; Marks, T. J. Phys. Rev. B 2003, 68, 035204.
34. Cheung, D. L.; McMahon, D. P.; Troisi, A. J. Am. Chem. Soc. 2009, 131, 11179-11186.
35. Coropceanu, V.; Sanchez-Carrera, R. S.; Paramonov, P.; Day, G. M.; Bredas, J.-L. J. Phys. Chem. C 2009, 113, 4679-4686.
36. Wang, L. J.; Peng, Q.; Li, Q. K.; Shuai, Z. J. Chem. Phys. 2007, 127, 044506.
37. Hannewald, K.; Stojanovic, V. M.; Schellekens, J. M. T.; Bobbert, P. A.; Kresse, G.; Hafner, J. Phys. Rev. B 2004, 69, 075211.