Hopping and band mobilities of pentacene, rubrene, and 2,7-dioctyl[1] benzothieno[3,2-b][1]benzothiophene (C8-BTBT) from first principle calculations

Journal of Chemical Physics

Volumn 139, Issue 1, 2013, Pages

  Kobayashi, Hajime ^a   Kobayashi, Norihito ^a   Hosoi, Shizuka ^a   Koshitani, Naoki ^a   Murakami, Daisuke ^a   Shirasawa, Raku ^a   Kudo, Yoshihiro ^a   Hobara, Daisuke ^a   Tokita, Yuichi ^a   Itabashi, Masao ^a  

^a SONY CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACOUSTIC DEFORMATION; BAND CONDUCTIVITY; BENZOTHIOPHENE; EXPERIMENTAL VALUES; FIRST PRINCIPLE CALCULATIONS; ROOM TEMPERATURE; SINGLE-CRYSTALLINE STRUCTURES; VAN DER WAALS INTERACTIONS;

RELAXATION TIME; THIOPHENE; VAN DER WAALS FORCES;

SEMICONDUCTING ORGANIC COMPOUNDS;

EID: 84903362312     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4812389     Document Type: Article

References (36)

1. O. D. Jurchescu, J. Baas, and T. T. M. Palstra, Appl. Phys. Lett. 84, 3061 (2004).
2. J. Takeya, M. Yamagishi, Y. Tominari, R. Hirahara, Y Nakazawa, T. Nishikawa, T. Kawase, T. Shimoda, and S. Ogawa, Appl. Phys. Lett. 90, 102120 (2007).
3. T. Yamamoto and K. Takimiya, J. Am. Chem. Soc. 129, 2224 (2007).
4. N. Kobayashi, M. Sasaki, and K. Nomoto, Chem. Mater. 21, 552 (2009).
5. H. Minemawari, T. Yamada, H. Matsui, J. Tsutsumi, S. Haas, R. Chiba, R. Kumai, and T. Hasegawa, Nature (London) 475, 364 (2011).
6. V. Coropceanu, J. Cornil, D. A. da Silva Filho, Y Olivier, R. Silbey, and J. L. Bredas, Chem. Rev. 107, 926 (2007).
7. F. Ortmann, F. Bechstedt, and K. Hannewald, Phys. Rev. B 79, 235206 (2009).
8. W. Q. Deng and W. A. Goddard III, J. Phys. Chem. B 108, 8614 (2004).
9. G. R. Hutchison, M. A. Ratner, and T. J. Marks, J. Am. Chem. Soc. 127, 16866 (2005).
10. E. F Valeev, V. Coropceanu, D. A. S. Filho, S. Salman, and J. L. Bredas, J. Am. Chem. Soc. 128, 9882 (2006).
11. S. H. Wen, A. Li, J. Song, W Q. Deng, K. L. Han, and W. A. Goddard III, J. Phys. Chem. B 113, 8813 (2009).
12. H. Li, J. L. Bredas, and C. Lennartz, J. Chem. Phys. 126, 164704 (2007).
13. H. Kakuta, T. Hirahara, I. Matsuda, T. Nagao, S. Hasegawa, N. Ueno, and K. Sakamoto, Phys. Rev. Lett. 98, 247601 (2007).
14. M. Ohtomo, T. Suzuki, T. Shimada, and T. Hasegawa, Appl. Phys. Lett. 95, 123308 (2009).
15. H. Yoshida and N. Sato, Phys. Rev. B 77, 235205 (2008).
16. J. E. Northrup, Appl. Phys. Lett. 99, 062111 (2011).
17. R. A. Marcus, Rev. Mod. Phys. 65, 599 (1993).
18. Y. A. Berlin, G. R. Hutchison, P. Rempala, M. A. Ratner, and J. Michl, J. Phys. Chem. A 107, 3970 (2003).
19. X. Yang, L. Chen, Z. Shuai, Y Liu, and D. Zhu, Adv. Funct. Mater. 14, 289 (2004).
20. S. Yin, Y Y.i., Q. Li, G. Yu, Y Liu, and Z. Shuai, J. Phys. Chem. A 110, 7138 (2006).
21. K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, and L. D. A. Siebbeles, J. Chem. Phys. 119, 9809 (2003).
22. T. Shimazaki and Y Asai, J. Chem. Theory Comput. 5, 136 (2009).
23. O. H. LeBlanc, J. Chem. Phys. 35, 1275 (1961).
24. J. Katz, S. A. Rice, S. Choi, and J. Jortner, J. Chem. Phys. 39, 1683 (1963).
25. Y C. Cheng, R. J. Silbey, D. A. S. Filho, J. P. Calbert, J. Cornil, and J. L. Bredas, J. Chem. Phys. 118, 3764 (2003).
26. A. Troisi and G. Orlandi, J. Phys. Chem, B 109, 1849 (2005).
27. M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004); 95, 109902(E) (2005) (Erratum).
28. T. Ohno, T. Yamamoto, T. Kokubo, A. Azami, Y. Sakaguchi, T. Uda, T. Yamasaki, D. Fukata, and J. Koga, Proceedings of the 2007 ACM/IEEE conference on Supercomputing, Reno, NV, 10-16 November 2007 (IEEE, 2007), pp. 1-6.
29. Y. Ono and T. Ohno, Appl. Surf. Sci. 267, 173 (2013).
30. C. C. Mattheus, A. B. Dros, J. Baas, A. Meetsma, J. L. Boer, and T. T. Palstra, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 57, 939 (2001).
31. O. D. Jurchescu, A. Meetsma, and T. T. M. Palstra, Acta Crystallogr., Sect. B: Struct. Sci. 62, 330 (2006).
32. T. Izawa, E. Miyazaki, and K. Takimiya, Adv. Mater. 20, 3388 (2008).
33. S. P. Park, S. S. Kim, J. H. Kim, C. N. Whang, and S. Im, Appl. Phys. Lett. 80, 2872 (2002).
34. S. Kuemmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008).
35. S. Machida, Y. Nakayama, S. Duhm, Q. Xin, A. Funakoshi, N. Ogawa, S. Kera, N. Ueno, and H. Ishii, Phys. Rev. Lett. 104, 156401 (2010).
36. M. Oehzelt, A. Aichholzer, R. Resel, G. Heimel, E. Venuti, and R. G. D. Valle, Phys. Rev. B 74, 104103 (2006).