Band structure of the four pentacene polymorphs and effect on the hole mobility at low temperature

Journal of Physical Chemistry B

Volumn 109, Issue 5, 2005, Pages 1849-1856

  Troisi, Alessandro ^a   Orlandi, Giorgio ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CRYSTALS; ELECTRONIC STRUCTURE; HOLE MOBILITY; LIGHT EMITTING DIODES; POLARIZATION; SEMICONDUCTOR INSULATOR BOUNDARIES; THIN FILMS; TRANSISTORS;

ELECTRONVOLTS; ORGANIC THIN-FILM TRANSISTORS (OTFT); PENTACENE POLYMORPHS; POLARIZATION FUNCTIONS;

SEMICONDUCTING ORGANIC COMPOUNDS;

EID: 13444311043     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0457489     Document Type: Article

References (73)

1. Ebisawa, F.; Kurokawa, T.; Nara, S. J. Appl. Phys. 1983, 54, 3255.
2. (b) Tang, C. W.; Van Slyke, S. A. Appl. Phys. Lett. 1987, 51, 92.
3. (c) Burroughs, J. H.; Bradley, D. D. C.; Brown, A. R.; Marks, R. N.; Mackay, K.; Friend, R. H.; Burns, P. L.; Holmes, A. B. Nature 1990, 347, 539.
4. Dimitrakopoulos, C. D.; Malenfant, P. R. L. Adv. Mater. 2002, 14, 99.
5. (a) Eley, D. D. Nature 1946, 126, 819.
6. (b) Akamatu, H.; Inokutchi, H.; Matsunaga, Y. Nature 1954, 173, 168.
7. Pope, M.; Swenberg, C. R. Electronic Processes in Organic Crystals and Polymers, Oxford University Press: Oxford, 1999.
8. Silinsh, R A., Cápek, V. Organic Molecular Crystals: Interaction, Localization, and Transport Phenomena; AIP: Melville, NY, 1994.
9. Karl, N. Synth. Met. 2003, 133, 649.
10. Witte, G.; Wöll, C. J. Mater. Res. 2004, 19, 1889.
11. Horowitz, G. J. Mater. Res. 2004, 19, 1946.
12. (a) Kenkre, V. M. Phys. Lett. A 2002, 505, 443.
13. (b) Kenkre, V. M.; Parris, P. E.; Phys. Rev. B 2002, 65, 245106.
14. (c) Giuggioli, L.; Andersen, J. D.; Kenkre, V. M. Phys. Rev. B 2003, 67, 045110.
15. Bredas, J.-L.; Calbert, J. P.; daSilva, D. A.; Comil, J. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 5804.
16. Cheng, Y. C; Silbey, R. J.; da Silva Rho, D. A.; Calbert, J. P.; Comil, J.; Bredas, J. L. J. Chem. Phys. 2003, 118, 3764.
17. Tiago, M. L.; Northup, J. E.; Louie, S. G. Phys. Rev. B 2003, 67, 115212.
18. (a) Hutchison, G. R.; Ratner, M. A.; Marks, T. J. J. Phys. Chem. A 2002, 106, 10596.
19. (b) Hutchison, G. R.; Zhao, Y. J.; Delley, B.; Freeman, A. J.; Ratner, M. A.; Marks, T. J. Phys. Rev. B 2003, 68, 035204.
20. Warta, W.; Karl, N. Phys. Rev. B 1985, 32, 1172.
21. Karl, N.; Marktanner, J.; Stehle, R.; Warta, W. Synth. Met. 1991, 42, 2473.
22. Jurchescu, O. D.; Baas, J.; Palstra, T. T. M. Appl. Phys. Lett. 2004, 84, 3061.
23. Nam, M. S.; Ardavan, A.; Cava, R. J.; Chaikin, P. M. Appl. Phys. Lett. 2003, 83, 4782.
24. Torsi, L.; Dodabalapur, A.; Rothberg, L. J.; Fung, A. W. P.; Katz, H. E. Science 1996, 272, 1462.
25. Fratini, S.; Ciuchi, S. Phys. Rev. Lett. 2003, 91, 256403.
26. Ness, H.; Fisher, A. J. Phys. Rev. Lett. 1999, 83, 452.
27. Berlin, Y. A.; Burin, A. L.; Ratner, M. A. Chem. Phys. 2002, 275, 61.
28. Facchetti, A.; Yoon, M.-H.; Stern, C. L.; Katz, H. E.; Marks, T. J. Angew. Chem. Int. Ed. 2003, 42, 3900.
29. (a) Lin, Y. Y.; Gundlach, D. J.; Nelson, S. F.; Jackson, T. N. IEEE Trans. Electron Devices 1997, 44, 1325.
30. (b) Klauk, H.; Gundlach, D. J.; Nichols, J. A.; Jackson, T. N. IEEE Trans. Electron Devices 1999, 46, 1258.
31. Dimitrakopuolos, C. D.; Brown, A. R.; Pomp, A. J. Appl. Phys. 1996, 80, 2501.
32. Brown, A. R.; Pomp, A.; de Leeuw, D. M.; Klaassen, D. B. M.; Havinga, R E.; Herwig, P.; Mullen, K. J. Appl. Phys. 1996, 79, 2138.
33. Granstrom, E. L.; Frisbie, C. D. J. Phys. Chem. B 1999, 103, 8842.
34. Afzali, A.; Dimitrakopuolos, C. D.; Breen, T. L. J. Am. Chem. Soc. 2002, 124, 8812.
35. Zhang, Y. J.; Petta, J. R.; Ambily, S.; Shen, Y. L.; Ralph, D. C.; Malliaras, G. G. Adv. Mat. 2003, 75, 1632.
36. (a) Sheraw, C. D.; Jackson, T. N.; Eaton, D. L.; Anthony J. E. Adv. Mater. 2003, 15, 2009.
37. (b) Payne, M. M.; Delcamp, J. H.; Parkin, S. R.; Anthony, J. E. Org. Lett. 2004, 6, 1609.
38. de Boer, R. W. I.; Klapwijk, T. M.; Morpurgo, A. F. Appl. Phys. Lett. 2003, 83, 4345.
39. Ito, K.; Suzuki, T.; Sakamoto, Y.; Kubota, D.; Inoue, D.; Sato, F.; Tokito, S. Angew. Chem., Int. Ed. 2003, 42, 1159.
40. Holmes, D.; Kumaraswamy, S. Matzeger A.; Vollhardt, K. P. C. Chem.-Eur. J. 1999, 5, 3399.
41. Mattheua, C. C.; de Wijs, G. A.; de Groot, R. A.; Palstra, T. T. M. J. Am. Chem. Soc. 2003, 725, 6323.
42. Mattheus, C. C.; Dros, A. B.; Baas, J.; Oostergetel, G. T.; Mectsma, A.; de Boer, J. L.; Palstra, T. T. M. Synth. Met. 2003, 138, 475.
43. Mattheus, C. C.; Dros, A. B.; Baas, J.; Meetsma, A.; de Boer, J. L.; Palstra, T. T. M. Acta Crystallogr., Sect. C 2001, C57, 939.
44. Fritz, S. E.; Martin, S. M.; Frisbie, C. D.; Ward, M. D.; Toney, M. F. J. Am. Chem. Soc. 2004, 126, 4084.
45. Heringdorf, F. J. M. Z.; Reuter, M. C.; Tromp, R. M. Nature 2001, 412, 517.
46. Delia Volle, R. G.; Venuti, E.; Brillante, A.; Girlando, A. J. Chem. Phys. 2003, 118, 807.
47. Pisani, C., Ed. Quantum-Mechanical Ab Initia Calculation of the Properties of Crystalline Materials, Lecture Notes in Chemistry; Springer-Verlag: Heidelberg, 1996; Vol. 67.
48. This approximation is valid for very apolar systems (such as pentacene). In general, the orbital energies need to be corrected for the effect of aie crystal field using, for example, an embedding technique.
49. Haddon, R. C.; Chi, X.; Itkis, M. E.; Anthony, J. E.; Eaton, D. L.; Siegrist, T.; Mattheus, C. C.; Palstra, T. T. M. J. Phys. Chem. B 2002, 106, 8288.
50. Margetis, D.; Kaxiras, E.; Elstner, M.; Fauenheim, T.; Manaa, M. R. J. Chem. Phys. 2002, 117, 788.
51. (a) Allinger, N. L.; Yuh, Y. H.; Lu, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
52. (b) Allinger, N. L.; Li, F.; Yan, L.; Tai, J. C. J. Comput. Chem. 1990, 11, 868.
53. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcfa, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D.J. Phys.: Condens. Mattcr 2002, 14, 2745.
54. Delia Valle, R. G.; Venuti, E.; Farina, L.; Brillante, A.; Masino, M.; Girlando, A. J. Phys. Chem. B 2004, 708, 1822.
55. Huang, J. S.; Kertesz, M. Chem. Phys. Lett. 2004, 390, 110.
56. (a) Tapponnier, A.; Biaggio, I.; Koehler, M.; Gunter, P. Appl. Phys. Lett. 2003, 83, 5473.
57. (b) Peumans, P.; Uchida, S.; Forrest, S. R. Nature 2003, 425, 158.
58. Werner, A. G.; Li, F.; Harada, K.; Pfeiffer, M.; Fritz, T.; Leo, K. Appl. Phys. Lett. 2003, 82, 4495.
59. The bandwidth obtained from the analytical expression is ca. 1.5 times larger because the intermolecular overlap was neglected. Its inclusion, however, does not lead to a similarly manageable expression.
60. We have found, as in ref 51, that the Hamiltonian matrix elements are proportional to the corresponding interorbital overlap to an excellent degree of approximation. This observation could be used to develop more approximate treatments.
61. Troisi, A.; Orlandi, G. J. Phys. Chem. B 2002, 106, 2093.
62. Ashcroft, N. W.; Mermin, D. Solid State Physics; Holt, Reinhart, and Winston: New York, 1976.
63. Jacoboni, C.; Reggiani, L. Rev. Mod. Phys. 1983, 55, 645.
64. Duncan, A.; Ravaioli, U.; Jakumeit, J. IEEE Trans. Electron Devices 1988, 45, 867.
65. Gnani, E.; Reggiani, S.; Rudan, M. Phys. Rev. B 2002, 66, 195205.
66. This approximation overestimates the thermalization due to each collision (there is probably a memory of the initial state it), and it neglects the nonequilibrium distribution that is induced when transport properties are measured. On the other hand, these effects are easily captured by interpreting T as an "effective" time between collisions.
67. The validity of such an approximation at low temperature was verified in ref 11. Because only the k values close to the band maxima are involved, the most important error introduced by this assumption is due to the direction dependence of t.
68. de Wijs, G. A.; Mattheus, C. C.; de Groot, R. A.; Palstra, T. T. M. Synth. Met. 2003, 139, 109.
69. Dodabalapur, A.; Torsi, L.; Katz, H. E. Science 1995, 268, 270; Appl Phys. Lett. 1996, 68, 108.
70. Dodabalapur, A.; Torsi, L.; Katz, H. E. Science 1995, 268, 270; Appl Phys. Lett. 1996, 68, 108.
71. Very similar results (projected in the (001) plane) are obtained when the full 3D crystal is considered.
72. Coropceanu, V.; Malagoli, M.; da Silva, D. A.; Gruhn, N. E.; Bill, T. G. ; Bredas, J.-L. Phys. Rev. Lett. 2002, 89, 275503.
73. Datta, S. Electronic Transport in Mesoscopic Systems; Cambridge University Press: Cambridge, 1997.