Coulomb screening and exciton binding energies in conjugated polymers

Journal of Chemical Physics

Volumn 106, Issue 10, 1997, Pages 4216-4227

  Moore, Eric ^a   Gherman, Benjamin ^a   Yaron, David ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; ELECTRON SCATTERING; ELECTRONIC PROPERTIES; EXCITONS; MATHEMATICAL MODELS; ORGANIC SOLVENTS; POLARIZATION; QUANTUM THEORY; SOLITONS;

CONJUGATED POLYMERS; COULOMB SCREENING; ELECTRON AFFINITY; ELECTRON HOLE PAIR; HAMILTONIAN; HARTREE-FOCK SOLUTIONS; INTERCHAIN INTERACTIONS; IONIZATION POTENTIAL; SOLVATION ENERGY;

POLYACETYLENES;

EID: 0031559202     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473127     Document Type: Article

References (49)

1. G. Gustafsson, Y. Cao, G. M. Treacy, F. Klavetter, N. Colaneri, and A. J. Heeger, Nature 357, 477 (1992).
2. J. H. Burroughes, D. D. C. Bradley, A. R. Brown, R. N. Marks, K. Mackay, R. H. Friend, P. L. Burns, and A. B. Holmes, Nature 347, 539 (1990).
3. K. Lochner, H. Bassler, B. Tieke, and G. Wegner, Phys. Status Solidi B 88, 653 (1978).
4. L. Sebastian and G. Weiser, Phys. Rev. Lett. 46, 1156 (1981).
5. L. Sebastian and G. Weiser, Chem. Phys. 62, 447 (1981).
6. G. B. Blanchet, C. R. Fincher, and A. J. Heeger, Phys. Rev. Lett. 51, 2132 (1983).
7. L. Rothberg, T. M. Jedju, P. D. Townsend, S. Etemad, and G. L. Baker, Phys. Rev. Lett. 65, 100 (1990).
8. Z. V. Vardeny, Prog. Theor. Phys. Suppl. 113, 97 (1993).
9. K. Pakbaz, C. H. Lee, A. J. Heeger, T. W. Hagler, and D. McBranch, Synth. Met. 64, 295 (1994).
10. I. H. Campbell, T. W. Hagler, D. L. Smith, and J. P. Ferraris, Phys. Rev. Lett. 76, 1900 (1996).
11. R. N. Marks, J. J. M. Halls, D. D. C. Bradley, R. H. Friend, and A. B. Holmes, J. Phys. Condens. Matter 6, 1379 (1994).
12. M. Deussen, M. Scheidler, and H. Bassler, Synth. Met. 73, 123 (1995).
13. J. M. Leng, S. Jeglinski, X. Wei, R. E. Benner, Z. V. Vardeny, F. Guo, and S. Mazumdar, Phys. Rev. Lett. 72, 156 (1994).
14. M. Chandross, S. Mazumdar, S. Jeglinski, X. Wei, Z. V. Vardeny, E. W. Kwock, and T. M. Miller, Phys. Rev. B 50, 14 702 (1994).
15. P. G. da Costa and E. M. Conwell, Phys. Rev. B 48, 1993 (1993).
16. Z. Shuai, J. L. Bredas, and W. P. Su, Chem. Phys. Lett. 228, 301 (1994).
17. T. Hasegawa, Y. Iwasa, H. Sunamura, T. Koda, Y. Tokura, H. Tachibana, M. Matsumoto, and S. Abe, Phys. Rev. Lett. 69, 668 (1992).
18. S. Abe, J. Yu, and W. P. Su, Phys. Rev. B 45, 8264 (1992).
19. S. Abe, M. Schrieber, W. P. Su, and J. Yu, J. Lumin. 53, 519 (1992).
20. S. Mazumdar and F. Guo, J. Chem. Phys. 100, 1665 (1994).
21. I. Ohmine, M. Karplus, and K. Schulten, J. Chem. Phys. 68, 2298 (1978).
22. J. Ridley and M. Zerner, Theor. Chim. Acta 32, 111 (1973).
23. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
24. Z. G. Soos, G. W. Hayden, P. C. M. McWilliams, and S. Etemad, J. Chem. Phys. 93, 7439 (1990).
25. P. C. M. McWilliams and Z. G. Soos, J. Chem. Phys. 95, 2127 (1991).
26. S. Lias, J. Bartmess, J. Liebman, J. Holmes, R. Devin, and W. G. Mallard, J. Phys. Chem. Ref. Data 17, Suppl. 1, 1 (1988).
27. J. Hinze and H. H. Jaffe, J. Am. Chem. Soc. 84, 540 (1962).
28. A. Szabo and N. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
29. M. Kertesz, Chem. Phys. 44, 349 (1979).
30. D. Yaron and R. Silbey, Phys. Rev. B 45, 11 655 (1992).
31. D. Yaron, Mol. Cryst. Liquid Cryst. 256, 631 (1994).
32. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
33. P. Tavan and K. Schulten, Phys. Rev. B 36, 4337 (1987).
34. B. E. Kohler, C. Spangler, and C. Westerfield, J. Chem. Phys. 89, 5422 (1988).
35. J. J. P. Stewart, QCPE#455 (The calculations presented here used version 6.00 of the MOPAC program).
36. J. Cornil, D. Beljonne, R. H. Friend, and J. L. Bredas, Chem. Phys. Lett. 223, 82 (1994). (The band edge of S-CI theory occurs at the Hartree-Fock gap, which in Fig. 3 occurs at about 6 eV. Table I lists the energy of the lowest state as 3.24 eV, for an exciton binding energy of about 2.75 eV.)
37. S. Suhai, Phys. Rev. B 27, 3506 (1983).
38. S. Suhai, Int. J. Quantum Chem. 29, 469 (1986).
39. C.-M. Liegener, J. Chem. Phys. 88, 6999 (1988).
40. In fact, to study charge separation, we would need to go beyond a Huckel description of the solvent, since Huckel theory likely underestimates the energy required for charge separation.
41. R. Knox, Theory of Excitons, Solid State Physics: Supplement 5 (Academic, New York, 1963).
42. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
43. M. W. Wong, K. B. Wiberg, and M. Frisch, J. Am. Chem. Soc. 114, 1645 (1992).
44. H. J. Kim, R. Bianco, B. J. Gertner, and J. T. Hynes, J. Phys. Chem. 97, 1723 (1993).
45. a are then identical and are included only once in the basis.
46. H. Thomann, L. R. Dalton, M. Grabowski, and T. C. Clarke, Phys. Rev. B 31, 3141 (1985).
47. S. Kuroda and H. Shirakawa, Phys. Rev. B 35, 9380 (1987).
48. M. Mehring, A. Grupp, P. Hover, and H. Kass, Synth. Met. 28, D399 (1989).
49. B. Kirtman, M. Hasan, and D. M. Chipman, J. Chem. Phys. 95, 7698 (1991).