Electronic structure of disordered conjugated polymers: Polythiophenes

Journal of Physical Chemistry B

Volumn 113, Issue 2, 2009, Pages 409-415

  Vukmirović, Nenad ^a   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER MOBILITY; CONJUGATED POLYMERS; DYNAMICS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LOCAL DENSITY APPROXIMATION; MOLECULAR DYNAMICS; ORGANIC POLYMERS; PHOTOTRANSISTORS; SEMICONDUCTING POLYMERS; THIOPHENE; TORSIONAL STRESS; WAVE FUNCTIONS;

ATOMIC STRUCTURES; CARRIER LOCALIZATIONS; CHAIN INTERACTIONS; CLASSICAL MOLECULAR DYNAMICS; DENSITY FUNCTIONAL; ELECTRONIC COUPLINGS; GAIN INSIGHTS; LOCAL DENSITIES; LOCAL DENSITY OF STATE; POLY-3-HEXYLTHIOPHENE; POLYTHIOPHENE; POLYTHIOPHENES; SEMICONDUCTING CONJUGATED POLYMERS; SINGLE CHAINS; SUBSTITUTED POLYTHIOPHENES; TOTAL DENSITY OF STATE;

DENSITY FUNCTIONAL THEORY;

EID: 61949150161     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808360y     Document Type: Article

References (44)

1. Heeger, A. J. Rev. Mod. Phys. 2001, 73, 681-700.
2. Chiang, C. K.; Fincher, C. R.; Park, Y. W.; Heeger, A. J.; Shirakawa, H.; Louis, E. J.; Gau, S. C.; MacDiarmid, A. G. Phys. Rev. Lett. 1977, 39, 1098-1101.
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. Goh, C.; Kline, R. J.; McGehee, M. D.; Kadnikova, E. N.; Frechet, J. M. J. Appl. Phys. Lett. 2005, 86, 122110.
5. Li, G.; Shrotriya, V.; Huang, J. S.; Yao, Y.; Moriarty, T.; Emery, K.; Yang, Y. Nat. Mater. 2005, 4, 864-868.
6. Günes, S.; Neugebauer, H.; Sacrifitci, N. S. Chem. Rev. 2007, 107, 1324-1338.
7. Zaumseil, J.; Sirringhaus, H. Chem. Rev. 2007, 107, 1296-1323.
8. Rohlfing, M.; Tiago, M. L.; Louie, S. G. Synth. Met. 2001, 116, 101-105.
9. Briere, J.-F.; Cote, M. J. Phys. Chem. B 2004, 108, 3123-3129.
10. Street, R. A.; Northrup, J. E.; Salleo, A. Phys. Rev. B 2005, 71, 165202.
11. Northrup, J. E. Phys. Rev. B 2007, 76, 245202.
12. Wang, L.-W. Phys. Rev. Lett. 2002, 88, 256402.
13. Li, J.; Wang, L.-W. Phys. Rev. B 2005, 72, 125325.
14. Li, J.; Wang, L.-W. Phys. Rev. B 2003, 67, 033102.
15. Wang, L.-W. Phys. Rev. B 2002, 65, 153410.
16. Vukmirović, N.; Wang, L.-W. J. Chem. Phys. 2008, 128, 121102.
17. Yang, P.; Batista, E. R.; Tretiak, S.; Saxena, A.; Martin, R. L.; Smith, D. L. Phys. Rev. B 2007, 76, 241201.
18. Zhang, G.; Pei, Y.; Ma, J.; Yin, K.; Chen, C.-L. J. Phys. Chem. B 2004, 108, 6988-6995.
19. Zhang, G.; Ma, J.; Wen, J. J. Phys. Chem. B 2007, 111, 11670-11679.
20. Yang, H.-C.; Hua, C.-Y.; Kuo, M.-Y.; Huang, Q.; Chen, C.-L. Chem. Phys. Chem. 2004, 5, 373-381.
21. http://lammps.sandia.gov.
22. Plimpton, S. J. J. Comput. Phys. 1995, 117, 1-19.
23. Hwang, M. J.; Stockfisch, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515-2525.
24. Maple, J. R.; Hwang, M.-J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162-182.
25. Aleman, C.; Julia, L. J. Phys. Chem. 1996, 100, 1524-1529.
26. Belletete, M.; Di Céare, N.; Leclerc, M.; Durocher, G. Chem. Phys. Lett. 1996, 250, 31-39.
27. Westenhoff, S.; Beenken, W. J. D.; Yartsev, A.; Greenham, N. C. J. Chem. Phys. 2006, 125, 154903.
28. http://hpcrd.lbl.gov/~linwang/PEtot/PEtot.html.
29. 16 were used). Therefore, a slight readjustment of the atomic positions is necessary in order to use these motifs. We have done this by taking special care not to cause changes in the overall structure of the chain, nor to cause local chain bending.
30. Wang, L.-W.; Zunger, A. J. Chem. Phys. 1994, 100, 2394-2397.
31. Canning, A.; Wang, L. W.; Williamson, A.; Zunger, A. J. Comput. Phys. 2000, 160, 29-41.
32. Wang, L.-W. Phys. Rev. B 1994, 49, 10154-10158.
33. Mardalen, J.; Samuelsen, E. J.; Gautun, O. R.; Carlsen, P. H. Solid State Commun. 1991, 77, 337-339.
34. Mardalen, J.; Samuelsen, E. J.; Gautun, O. R.; Carlsen, P. H. Synth. Met. 1992, 48, 363-380.
35. Marchant, S.; Foot, P. J. S. Polymer 1997, 38, 1749-1751.
36. Kim, S.-S.; Na, S.-L.; Jo, J.; Tae, G.; Kim, D.-Y. Adv. Mater. 2007, 19, 4410-4415.
37. Seidl, A.; Görling, A.; Vogl, P.; Majewski, J. A.; Levy, M. Phys. Rev. B 1996, 53, 3764-3774.
38. Brown, P. J.; Thomas, D. S.; Köhler, A.; Wilson, J. S.; Kim, J.-S.; Ramsdale, C. M.; Sirringhaus, H.; Friend, R. H. Phys. Rev. B 2003, 67, 064203.
39. Korovyanko, O. J.; Österbacka, R.; Jiang, X. M.; Vardeny, Z. V.; Janssen, R. A. J. Phys. Rev. B 2001, 64, 235122.
40. Chen, T.-A.; Wu, X.; Rieke, R. D. J. Am. Chem. Soc. 1995, 117, 233-244.
41. Puschnig, P.; Ambrosch-Draxl, C. Synth. Met. 2001, 119, 245-246.
42. Bredas, J. L.; Street, G. B.; Themans, B.; Andre, J. M. J. Chem. Phys. 1985, 83, 1323-1329.
43. r = 20, where different random initial conditions were used in their generation. The fluctuations of f were several % only. This indicates that the specified value of f is representative for the amorphous structures generated using the described procedure.
44. Martens, H. C. F.; Blom, P. W. M.; Schoo, H. F. M. Phys. Rev. B 2000, 61, 7489-7493.