First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors

Journal of Chemical Physics

Volumn 126, Issue 16, 2007, Pages

  Li, Hong ^b   Bŕdas, Jean Luc ^b   Lennartz, Christian ^a  

^a BASF SE   (Germany)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DIMERS; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; SINGLE CRYSTALS;

CHARGE TRANSFER THEORY; CHARGE TRANSPORT PARAMETERS; ELECTRONIC COUPLINGS; PHENANTHROLINE;

SEMICONDUCTING ORGANIC COMPOUNDS;

EID: 34247632332     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2727480     Document Type: Article

References (34)

1. See for instance, Conjugated Polymers: Processing and Applications, edited by, T. A. Skotheim, and, J. R. Reynolds, (CRC, Boca Raton, FL, 2006).
2. R. H. Friend, R. W. Gymer, A. B. Holms, Nature (London) 397, 121 (1999).
3. T. Holstein, Ann. Phys. (N.Y.) 0003-4916 10.1016/0003-4916(59)90002-8 8, 325 (1959); T. Holstein, Ann. Phys. (N.Y.) 8, 343 (1959).
4. T. Holstein, Ann. Phys. (N.Y.) 0003-4916 10.1016/0003-4916(59)90002-8 8, 325 (1959); T. Holstein, Ann. Phys. (N.Y.) 8, 343 (1959).
5. H. Bässler, Phys. Status Solidi B 175, 15 (1993).
6. R. A. Marcus, Rev. Mod. Phys. 65, 599 (1993).
7. R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1742723 24, 966 (1956); R. A. Marcus, J. Chem. Phys. 24, 979 (1956).
8. R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1742723 24, 966 (1956); R. A. Marcus, J. Chem. Phys. 24, 979 (1956).
9. R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
10. M. D. Newton, Chem. Rev. (Washington, D.C.) 91, 767 (1991).
11. K. D. Jordan and M. N. Paddon Row, J. Phys. Chem. 96, 1188 (1992).
12. J. S. Huang and M. Kertesz, Chem. Phys. Lett. 390, 110 (2004).
13. V. Lemaur, D. A. Da Silva Filho, V. Coropceanu, J. Am. Chem. Soc. 126, 3271 (2004).
14. O. Kwon, V. Coropcenau, N. E. Gruhn, J. C. Durivage, J. G. Lanquindanum, H. E. Katz, J. Cornil, and J. L. Bŕdas, J. Chem. Phys. 120, 8186 (2004).
15. G. R. Hutchison, M. A. Ratner, and T. J. Marks, J. Am. Chem. Soc. 167, 12866 (2005).
16. K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, and L. D. A. Siebbeles, J. Chem. Phys. 119, 9809 (2003).
17. A. Farazdel, M. Dupuis, E. Clementi, and A. Aviram, J. Am. Chem. Soc. 112, 4206 (1990).
18. S. Naka, H. Okada, and H. Onnagawa, Appl. Phys. Lett. 76, 197 (2000).
19. M. A. Baldo, S. Lamansky, P. E. Burrows, M. E. Thompson, and S. R. Forrest, Appl. Phys. Lett. 75, 4 (1999).
20. Y. Kijima, N. Asai, and S. Tamura, Jpn. J. Appl. Phys., Part 1 38, 5274 (1999).
21. D. F. O'Brien, M. A. Baldo, M. E. Thompson, and S. R. Forrest, Appl. Phys. Lett. 74, 442 (1999).
22. R. G. Kepler, Phys. Rev. 0031-899X 10.1103/PhysRev.119.1226 119, 1226 (1960); O. H. Leblanc, J. Chem. Phys. 33, 626 (1960).
23. R. G. Kepler, Phys. Rev. 0031-899X 10.1103/PhysRev.119.1226 119, 1226 (1960); O. H. Leblanc, J. Chem. Phys. 33, 626 (1960).
24. M. D. Newton and N. Sutin, Annu. Rev. Phys. Chem. 35, 437 (1984).
25. E. F. Valeev, V. Coropceanu, D. A. Da Silva Filho, S. Salman, and J. L. Bŕdas, J. Am. Chem. Soc. 128, 9882 (2006).
26. G. T. Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. Van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
27. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, 1st ed. (Mcgraw-Hill, New York, 1989).
28. J. W. Eaton, GNU OCTAVE, Free Software Foundation, 1998.
29. J. L. Bŕdas, J. P. Calbert, D. A. Da Silva Filho, and J. Cornil, Proc. Natl. Acad. Sci. U.S.A. 99, 5804 (2002).
30. J. Cornil, D. Beljonne, J. P. Calbert, and J. L. Bŕdas, Adv. Mater. (Weinheim, Ger.) 13, 1053 (2001).
31. J. L. Bŕdas, D. Beljonne, V. Coropceanu, and J. Cornil, Chem. Rev. (Washington, D.C.) 104, 4971 (2004) and references therein.
32. D. A. Da Silva Filho, E. G. Kim, and J. L. Bŕdas, Adv. Mater. (Weinheim, Ger.) 17, 1072 (2005).
33. C. Risko, G. P. Kushto, Z. H. Kafafi, and J. L. Bŕdas, J. Chem. Phys. 121, 9031 (2004).
34. H. Li, J. L. Bŕdas, and C. Lennartz (unpublished).