Electronic, Structural, and Optical Properties of Conjugated Polymers Based on Carbazole, Fluorene, and Borafluorene

Journal of Physical Chemistry B

Volumn 108, Issue 10, 2004, Pages 3123-3129

  Brière, Jean François ^a   Côté, Michel ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; FERMI LEVEL; HEAT CONDUCTION; LATTICE CONSTANTS; LIGHT EMITTING DIODES; MOLECULAR STRUCTURE; OLIGOMERS; POLARIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ATOMIC STRUCTURES; BONDED BENZENE RINGS;

ORGANIC POLYMERS;

EID: 1842584935     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035363a     Document Type: Article

References (40)

1. Crem, G.; Leising, G. Synth. Met. 1993, 55-57, 4105-4110.
2. Gross, M.; Müller, D. C.; Nothofer, H.-G.; Scherf, U.; Neher, D.; Bräuchle, C.; Meerholz, K. Nature 2000, 405, 661-665.
3. Morin, J.-F.; Beaupré. S.; Leclerc, M.; Évesque, I.; D'Iorio, M. Appl. Phys. Lett. 2002, 80, 341-343.
4. Scherf, U.; Riechel, S.; Lemmer, U.; Mahrt, R. F. Curr. Opin. Solid State Mater. Sci. 2001, 5, 143-154.
5. Brédas, J. L.; Thémans, B.; Fripiat, G. J.; André, J. M.; Chance, R. R. Phys. Reu. B 1984, 29, 6761-6773.
6. Brocks, G.; Kelly, P. J. Synth. Met. 1993, 55-57, 4243-4248.
7. Ambrosch-Draxl, C.; Majewski, J. A.: Vogl, P.; Leising, G. Phys. Rev. B 1995, 51, 9668-9676.
8. Zojer, E.; Pogantsch, A.: Hennebicq, E.; Beljonne, D.; Brédas, J.L.; de Freitas, P. S.; Scherf, U.: List, E. J. W. J. Chem. Phys. 2002, 117, 6794-6802.
9. Morin, J. F.; Leclerc, M. Macromolecules 2001, 34, 4680.
10. Gonze, X.; et al. Comput. Mater. Sci. 2002, 25, 478-492 www.abinit.org.
11. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566.
12. Trouiller, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006.
13. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997-1000.
14. Casida, M. E. Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functional; Recent Developments and Applications of Modern Density Functional Theory; Elsevier: Amsterdam, 1996.
15. Suzuki, H. Bull. Chem. Soc. Jpn. 1959, 32, 1340-1350.
16. Im, H.-S.; Bernstein, E. R. J. Chem. Phys. 1988, 88, 7337-7347.
17. Pan, J.-F.; Hou, X.-Y.; Chua, S.-J.; Huang, W. Phys. Chem. Chem. Phys. 2002, 4, 2959-3964.
18. The value of the dihedral angle is known to be very sensible on the choice of the exchange-correlation functional. Here, all the calculations were done with the same functional, allowing comparison between the polymers.
19. Baker, K. N.; Fratini, A. V.; Resch, T.; Knachel, H. C.; Adams, W. W.; Socci, E. P.; Farmer, B. L. Polymer 1993, 34, 1571-1587.
20. 21,22
21. Rubio, M.; Merchán, M.; Ortí E.; Roos, B. O. Chem. Phys. Lett 1995, 234, 373-381.
22. Boo, B. H.; Choi, Y. S.; Kim, T.-S.; Kang, S. K.; Kang, Y. H.; Lee, S. Y. J. Mol. Struct. 1996, 401, 129-136.
23. Zain, S. M.; Hashim, R.; Taylor, A. G.; Phillips, D. J. Mol. Struct. (THEOCHEM) 1997, 401, 287-300.
24. Godby, R. W.; Schlüter, M.; Sham, L. J. Phys. Rev. Lett. 1986, 56, 2415-2418.
25. Trotter, J. Acta Crystallogr. 1961, 14, 1135-1140.
26. Hargreaves, A.; Rizvi, S. H. Acta Crystallogr. 1962, 15, 365-373.
27. Hochstrasser, R. M.; McAlpine, R. D.; Whiteman, J. D. J. Chem. Phys. 1973, 58, 5078-5088.
28. Bree, A.; Zwarich, R. J. Chem. Phys. 1969, 51, 903-912.
29. Chakravorty, S. C.; Ganguly, S. C. J. Phys. B 1969, 2, 1235-1239.
30. Chakravorty, S. C.: Ganguly, S. C. J. Chem. Phys. 1970, 52, 2760-2762.
31. Pinkham, C. A.; Wait, S. C. J. Mol. Spectrosc. 1968, 27, 326.
32. Köster, R.; Benedikt, G.; Fenzl, W.; Reinert, K. Liebigs Ann. Chem. 1967, 702, 197.
33. Yamaguchi, S.; Shirasaka, T.; Akiyama, S.; Tamao, K. J. Am. Chem. Soc. 2002, 124, 8816-8817.
34. Hirata, S.; Head-Gordon, M.; Bartlett, R. J. J. Chem. Phys. 1999, 111, 10774-10786.
35. Harris, D. C.; Bertolucci, M. D. Symmetry and Spectroscopy; Dover Publications: New York. 1978.
36. Rohlfing, M.; Louie, S. G. Phys. Rev. Lett. 1999, 82, 1959.
37. Tieke, B.; Bubeck, C.; Lieser, C. Makromol. Chem., Rapid Commun. 1982, 3, 261-268.
38. Shacklette, L. W.; Exkhardt, H.: Chance, R. R.; Miller, G. G.; Ivory, D. M.; Baughman, R. H. J. Chem. Phys. 1980, 73, 4098-4102.
39. Miteva, T.: Meisel, A.; Grell, M.; Nothofer, H. G.; Lupo, D.; Yasuda, A.; Knoll, W.; Kloppenburg, L.; Bunz, U. H. F.; Scherf, U.; Neher, D. Synth. Met. 2000, 111-112, 173-176.
40. Miller, E. K.; Maskel, G. S.; Yang, C. Y.: Heeger, A. J. Phys. Rev. B 1999, 60, 8028-8033.