Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene

Journal of the American Chemical Society

Volumn 132, Issue 41, 2010, Pages 14437-14446

  Sánchez Carrera, Roel S ^a,c   Paramonov, Pavel ^a,d   Day, Graeme M ^b   Coropceanu, Veaceslav ^a   Brédas, Jean Luc ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c ROBERT BOSCH GMBH   (Germany)

^d OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSPORT; CHEMICAL STRUCTURE; CONJUGATED MATERIALS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON PHONON; ELECTRON PHONON COUPLINGS; ELECTRON-VIBRATION COUPLINGS; ELECTRONIC COUPLING; GEOMETRIC STRUCTURE; HIGH FREQUENCY HF; INTERMOLECULAR VIBRATIONAL MODES; KEY FEATURE; MOLECULAR MECHANICS SIMULATION; MOLECULAR SIZE; NONLOCAL; OPTICAL VIBRATIONAL MODES; ORGANIC SEMICONDUCTOR; PENTACENES; RELAXATION ENERGIES; STRONG COUPLING; TRANSFER INTEGRAL; VIBRATIONAL COUPLINGS;

CHEMICAL BONDS; COUPLINGS; CRYSTAL STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL THEORY; ELECTRON-PHONON INTERACTIONS; ELECTRONS; MOLECULAR MECHANICS; NAPHTHALENE; SEMICONDUCTING ORGANIC COMPOUNDS; TRANSPORT PROPERTIES;

LATTICE VIBRATIONS;

ANTHRACENE; AROMATIC HYDROCARBON; NAPHTHACENE; NAPHTHALENE; PENTACENE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CROSS COUPLING REACTION; CRYSTAL; DENSITY FUNCTIONAL THEORY; ELECTRON; MOLECULAR MECHANICS; MOLECULAR SIZE; PHONON; SEMICONDUCTOR; SIMULATION; TEMPERATURE;

EID: 77958038363     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1040732     Document Type: Article

References (61)

1. Anthony, J. E. Angew. Chem., Int. Ed. 2008, 47, 452
2. Friend, R. H., Gymer, R. W., Holmes, A. B., Burroughes, J. H., Marks, R. N., Taliani, C., Bradley, D. D. C., Dos Santos, D. A., Brédas, J. L., Logdlund, M., and Salaneck, W. R. Nature 1999, 397, 121
3. Garnier, F., Hajlaoui, R., Yassar, A., and Srivastava, P. Science 1994, 265, 1684
4. Kim, J. Y., Lee, K., Coates, N. E., Moses, D., Nguyen, T. Q., Dante, M., and Heeger, A. J. Science 2007, 317, 222
5. Scharber, M. C., Wuhlbacher, D., Koppe, M., Denk, P., Waldauf, C., Heeger, A. J., and Brabec, C. L. Adv. Mater. 2006, 18, 789
6. Tang, C. W. Appl. Phys. Lett. 1986, 48, 183
7. Tang, C. W. and Vanslyke, S. A. Appl. Phys. Lett. 1987, 51, 913
8. Brédas, J. L., Beljonne, D., Coropceanu, V., and Cornil, J. Chem. Rev. 2004, 104, 4971
9. Coropceanu, V., Cornil, J., da Silva Filho, D. A., Olivier, Y., Silbey, R., and Brédas, J. L. Chem. Rev. 2007, 107, 926
10. Grozema, F. C. and Siebbeles, L. D. A. Int. Rev. Phys. Chem. 2008, 27, 87
11. Nelson, J., Kwiatkowski, J. J., Kirkpatrick, J., and Frost, J. M. Acc. Chem. Res. 2009, 42, 1768
12. Hannewald, K., Stojanovic, V. M., Schellekens, J. M. T., Bobbert, P. A., Kresse, G., and Hafner, J. Phys. Rev. B 2004, 69 075211
13. Kenkre, V. M., Andersen, J. D., Dunlap, D. H., and Duke, C. B. Phys. Rev. Lett. 1989, 62, 1165
14. Munn, R. W. and Silbey, R. J. Chem. Phys. 1985, 83, 1843
15. Munn, R. W. and Silbey, R. J. Chem. Phys. 1985, 83, 1854
16. Holstein, T. Ann. Phys. (N.Y.) 1959, 8, 325
17. Holstein, T. Ann. Phys. (N.Y.) 1959, 8, 343
18. Peierls, R. E. Quantum theory of solids; Clarendon Press: Oxford, 1955.
19. Coropceanu, V., Sánchez-Carrera, R. S., Paramonov, P., Day, G. M., and Brédas, J.-L. J. Phys. Chem. C 2009, 113, 4679
20. Della Valle, R. G., Brillante, A., Farina, L., Venuti, E., Masino, M., and Girlando, A. Mol. Cryst. Liq. Cryst. 2004, 416, 145
21. Fratini, S. and Ciuchi, S. Phys. Rev. Lett. 2009, 103, 266601
22. Hannewald, K. and Bobbert, P. A. Appl. Phys. Lett. 2004, 85, 1535
23. Kwiatkowski, J. J., Frost, J. M., Kirkpatrick, J., and Nelson, J. J. Phys. Chem. A 2008, 112, 9113
24. Martinelli, N. G., Olivier, Y., Athanasopoulos, S., Ruiz-Delgado, M. C., Pigg, K. R., da Silva, D. A., Sánchez-Carrera, R. S., Venuti, E., Della Valle, R. G., Brédas, J. L., Beljonne, D., and Cornil, J. ChemPhysChem 2009, 10, 2265
25. Masino, M., Girlando, A., Brillante, A., Farina, L., Della Valle, R. G., and Venuti, E. Macromol. Symp. 2004, 212, 375
26. Sun, J., Zhao, Y., and Liang, W. Z. Phys. Rev. B 2009, 79, 155112
27. Troisi, A., Cheung, D. L., and Andrienko, D. Phys. Rev. Lett. 2009, 102, 116602
28. Troisi, A. and Orlandi, G. J. Phys. Chem. A 2006, 110, 4065
29. Troisi, A. and Orlandi, G. Phys. Rev. Lett. 2006, 96 086601
30. Wang, L. J., Peng, Q., Li, Q. K., and Shuai, Z. J. Chem. Phys. 2007, 127 044506
31. Zhao, Y., Li, G. Q., Sun, J., and Wang, W. H. J. Chem. Phys. 2008, 129, 124114
32. Kubo, R. Statistical mechanics, an advanced course with problems and solutions; North-Holland Pub. Co.: Amsterdam, 1965.
33. Blochl, P. E. Phys. Rev. B 1994, 50, 17953
34. Kresse, G. and Joubert, D. Phys. Rev. B 1999, 59, 1758
35. Kresse, G. and Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15
36. Willock, D. J., Price, S. L., Leslie, M., and Catlow, C. R. A. J. Comput. Chem. 1995, 16, 628
37. Williams, D. E. and Cox, S. R. Acta Crystallogr., Sect. B: Struct. Sci. 1984, 40, 404
38. Frisch, M. J., et al. Gaussian03; Gaussian, Inc: Wallingford, CT, 2004.
39. Brüesch, P. Phonons, theory and experiments; Springer-Verlag: Berlin, 1982.
40. Day, G. M., Price, S. L., and Leslie, M. J. Phys. Chem. B 2003, 107, 10919
41. Valeev, E. F., Coropceanu, V., da Silva Filho, D. A., Salman, S., and Brédas, J. L. J. Am. Chem. Soc. 2006, 128, 9882
42. Velde, G. T., Bickelhaupt, F. M., Baerends, E. J., Guerra, C. F., Van Gisbergen, S. J. A., Snijders, J. G., and Ziegler, T. J. Comput. Chem. 2001, 22, 931
43. Ponomarev, V. I., Filipenko, O. S., and Atovmyan, L. O. Kristallografiya 1976, 21, 392
44. Brock, C. P. and Dunitz, J. D. Acta Crystallogr., Sect. B: Struct. Sci. 1990, 46, 795
45. Holmes, D., Kumaraswamy, S., Matzger, A. J., and Vollhardt, K. P. C. Chem.-Eur. J. 1999, 5, 3399
46. Brédas, J. L., Calbert, J. P., da Silva Filho, D. A., and Cornil, J. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 5804
47. Cheng, Y. C., Silbey, R. J., da Silva Filho, D. A., Calbert, J. P., Cornil, J., and Brédas, J. L. J. Chem. Phys. 2003, 118, 3764
48. Califano, S., Schettino, V., and Neto, N. Lattice dynamics of molecular crystals; Springer-Verlag: Berlin, 1981.
49. Filippini, G. and Gramaccioli, C. M. Chem. Phys. Lett. 1984, 104, 50
50. Suzuki, M., Yokoyama, T., and Ito, M. Spectrochim. Acta, Part A 1968, 24, 1091
51. Dorner, B., Bokhenkov, E. L., Chaplot, S. L., Kalus, J., Natkaniec, I., Pawley, G. S., Schmelzer, U., and Sheka, E. F. J. Phys. C: Solid State Phys. 1982, 15, 2353
52. Jankowiak, R., Kalinowski, J., Konys, M., and Buchert, J. Chem. Phys. Lett. 1979, 65, 549
53. Tomkiewicz, Y., Groff, R. P., and Avakian, P. J. Chem. Phys. 1971, 54, 4504
54. Della Valle, R. G., Venuti, E., Farina, L., Brillante, A., Masino, M., and Girlando, A. J. Phys. Chem. B 2004, 108, 1822
55. Coropceanu, V., Malagoli, M., da Silva Filho, D. A., Gruhn, N. E., Bill, T. G., and Brédas, J. L. Phys. Rev. Lett. 2002, 89, 275503
56. Devos, A. and Lannoo, M. Phys. Rev. B 1998, 58, 8236
57. Gosar, P. and Choi, S. I. Phys. Rev. 1966, 150, 529
58. Gosar, P. and Vilfan, I. Mol. Phys. 1970, 18, 49
59. Pope, M., Swenberg, C. E., and Pope, M. Electronic processes in organic crystals and polymers, 2nd ed.; Oxford University Press: New York, 1999.
60. Beratan, D. N., Skourtis, S. S., Balabin, I. A., Balaeff, A., Keinan, S., Venkatramani, R., and Xiao, D. Q. Acc. Chem. Res. 2009, 42, 1669
61. Medvedev, E. S. and Stuchebrukhov, A. A. J. Chem. Phys. 1997, 107, 3821