Excitonic splitting in conjugated molecular materials: A quantum mechanical model including interchain interactions and dielectric effects

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 20, 2004, Pages

  Mennucci, Benedetta ^a   Tomasi, Jacopo ^a   Cammi, Roberto ^b  

^a UNIVERSITY OF PISA   (Italy)

^b UNIVERSITY OF PARMA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

OLIGOMER; POLYACETYLENE;

ANISOTROPY; ARTICLE; ATOMIC PARTICLE; CONJUGATION; CONTROLLED STUDY; CRYSTAL; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; EXCITON; MATHEMATICAL MODEL; QUANTUM THEORY; TIME;

EID: 84962438817     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.205212     Document Type: Article

References (54)

1. (a) J.H. Burroughes, D.D.C. Bradley, A.R. Brown, R.N. Marks, R.H. Friend, P.L. Burn, and A.B. Holmes, Nature (London) 347, 539 (1990);
2. (b) J.R. Sheats, H. Antoniadis, M. Hueschen, W. Leonard, J. Miller, R. Moon, D. Roitman, and A. Stocking, Science 273, 884 (1996);
3. (c) R.H. Friend, R.W. Gymer, A.B. Holmes, J.H. Burroughes, R.N. Marks, C. Taliani, D.D.C. Bradley, D.A. dos Santos, J.L. Brédas, M. Lögdlund, and W.R. Salaneck, Nature (London) 397, 121 (1999).
4. (a) N.S. Sariciftci, L. Smilowitz, A.J. Heeger, and F. Wudl, Science 258, 1474 (1992);
5. (b) J.J.M. Halls, C.A. Walsh, N.C. Greenham, E.A. Marseglia, R.H. Friend, S.C. Moratti, and A.B. Holmes, Nature (London) 376, 498 (1995);
6. (c) G. Yu, J. Wang, J. McElvain, and A.J. Heeger, Adv. Funct. Mater. 17, 1431 (1998);
7. (d) "Plastic Solar Cells," C.J. Brabec, N.S. Sariciftci, and J.C. Hummelen, Adv. Funct. Mater. 11, 15 (2001).
8. (a) C. J. Drury, C. M. J. Mutsaers, C. M. Hart, M. Matters, and D. M. de Leeuw, Appl. Phys. Lett. 73, 108 (1998);
9. (b) Z. Bao, Adv. Mater. (Weinheim, Ger.) 12, 227 (2000);
10. (c) H.E.A. Huitema, G.H. Gelinck, P.H. van der Putten, K.E. Kuijk, C.M. Hart CM, E. Cantore, P.T. Herwig, A.J.J.M. van Breemen, and D.M. de Leeuw, Nature (London) 414, 599 (2001).
11. J. Cornil, D. Beljonne, J.P. Calbert, and J.L. Brédas, Adv. Mater. (Weinheim, Ger.) 13, 1053 (2001).
12. A.S. Davydov, Theory of Molecular Excitons (Plenum, New York, 1971).
13. E.M. Conwell, Phys. Rev. B 57, 14200 (1998).
14. J.-W. van der Horst, P.A. Bobbert, M.A.J. Michels, G. Brocks, and P.J. Kelly, Phys. Rev. Lett. 83, 4413 (1999).
15. J.-W. van der Horst, P.A. Bobbert, P. H.L. de Jong, M.A.J. Michels, G. Brocks, and P.J. Kelly, Phys. Rev. B 61, 15817 (2000).
16. D. Beljonne, J. Cornil, R. Silbey, P. Milliẃ, and J.L. Brédas, J. Chem. Phys. 112, 4749 (2000).
17. S. Tretiak, A. Saxena, R.L. Martin, and A.R. Bishop, J. Phys. Chem. B 104, 7029 (2000).
18. G. Bussi, A. Ruini, and E. Molinari, Appl. Phys. Lett. 80, 4118 (2002).
19. A. Ruini, M.J. Caldas, G. Bussi, and E. Molinari, Phys. Rev. Lett. 88, 206403 (2002).
20. S. Blumstengel, F. Meinardi, P. Spearman, A. Borghesi, R. Tubino, and G. Chirico, J. Chem. Phys. 117, 4517 (2002).
21. P. Pushing and C. Ambrosh-Draxl, Synth. Met. 135-136, 415 (2003).
22. W. Barford, R.J. Bursill, and D. Yaron, Phys. Rev. B 69, 155203 (2004).
23. M. Pope and C.E. Swenberg, Electronic Processes in Organic Crystals (Oxford University Press, New York, 1982).
24. (a) E. Cancès and B. Mennucci, J. Math. Chem. 23, 309 (1998);
25. (b) E. Cancès, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3032 (1997);
26. (c) B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997).
27. (a) S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981);
28. (b) R. Cammi and J. Tomasi, J. Comput. Chem. 16, 1449 (1995).
29. D.E. Beskos, Boundary Element Methods in Mechanics (North-Holland, Amsterdam, 1997).
30. B. Mennucci and R. Cammi, Int. J. Quantum Chem. 93, 121 (2003).
31. (a) E.K.U. Gross, J.F. Dobson, and M. Petersilka, in Density Functional Theory, Springer Series in Topics in Current Chemistry, edited by R.F. Nalewajski (Springer, Heidelberg, 1996), Vol. 181;
32. (b) M.E. Casida, in Recent Advances in Computational Chemistry, edited by D.P. Chong (World Scientific, Singapore, 1995), Vol. 1, p. 155;
33. (c) R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996);
34. (d) R.E. Stratmann, G.E. Scuseria, and M.J. Frisch, J. Chem. Phys. 109, 8218 (1998);
35. (e) M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, ibid. 108, 4439 (1998).
36. R. Cammi and B. Mennucci, J. Chem. Phys. 110, 9877 (1999); R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 104, 5631 (2000).
37. R. Cammi and B. Mennucci, J. Chem. Phys. 110, 9877 (1999); R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 104, 5631 (2000).
38. C. Hsu, G.R. Fleming, M. Head-Gordon, and T. Head-Gordon, J. Chem. Phys. 114, 3065 (2001).
39. M-F. Iozzi, B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 120, 7029 (2004).
40. M. Pope and C.E. Swenberg, Electronic Processes in Organic Crystals (Oxford University Press, New York, 1982).
41. J.V. Ortiz, J. Chem. Phys. 101, 6743 (1994).
42. J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch, J. Phys. Chem. 96, 135 (1992).
43. (a) J.E. Ridley and M.C. Zerner, Theor. Chim. Acta 32, 111 (1973);
44. (b) A.D. Bacon and M. C. Zerner, ibid. 53, 21 (1979);
45. (c) M.C. Zerner, G.H. Lowe, R.F. Kirchner, and U.T. Mueller-Westerhoff, J. Am. Chem. Soc. 102, 589 (1980).
46. I. D. W. Samuel, G. Rumbles, and R. H. Friend, in Primary Photoexcitations in Conjugated Polymers, edited by N. S. Sariciftci (World Scientific, Singapore, 1997).
47. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Kiene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, GAUSSIAN 03, Revision B.05 (Gaussian, Inc., Pittsburgh, Pennsylvania, 2003).
48. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
49. M.J. McIntire, E.S. Manas, and F.C. Spano, J. Chem. Phys. 107, 8152 (1997);
50. (b) E.S. Manas and F.C. Spano, ibid. 109, 8087 (1998).
51. E.G. Ethridge, J.L. Fry, and M. Zaider, Phys. Rev. B 53, 3662 (1996).
52. M. Muccini, M. Schneider, and C. Taliani, Synth. Met. 116, 301 (2001).
53. B.E. Kohler, J. Chem. Phys. 88, 2788 (1988).
54. J.-W. van der Horst, P.A. Bobbert, M.A.J. Michels, and H. Bässler, J. Chem. Phys. 114, 6950 (2001).