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Correlation between thermal fluctuation effects and phase coherence factor in carrier transport of single-crystal organic semiconductors
7. J. F. Chang, T. Sakanoue, Y. Olivier, T. Uemura, M. B. Dufourg-Madec, S. G. Yeates, J. Cornil, J. Takeya, A. Troisi, and H. Sirringhaus, Phys. Rev. Lett. 107, 066601 (2011).
12.We used the GAMESS program at B3LYP-D/6-31G(d) level: M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comput. Chem. 14, 1347 (1993). The total energy for the single crystal structure is approximated by the sum of translational and librational energies between two neighboring molecules.
14. The data for the TLS analysis of crystal structures of organic semiconductors are obtained from the experiments using the SPring-8 third-generation synchrotron radiation facility in Kobe, Japan.
15. The distances between two pentacene molecules at equilibrium positions are between P1–P4 and P1–P7, between P1–P2 and P1–P5, and between P1–P3 and P1–P6, respectively.
19.The temperature and anisotropic effects on the transfer energy for pentacene at atmospheric pressure are discussed in A. Troisi and G. Orlandi, J. Phys. Chem. A 110, 4065 (2006).
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22.We note that rubrene molecules, which are regarded to accompany four C6H5-functional groups to the main tetracene structures, exhibit extreme high mobility. J. Takeya, J. Kato, K. Hara, M. Yamagishi, R. Hirahara, K. Yamada, Y. Nakazawa, S. Ikehata, K. Tsukagoshi, Y. Aoyagi, T. Takenobu, and Y. Iwasa, Phys. Rev. Lett. 98, 196804 (2007). Since tetracene molecular system shows low mobility, this might come from the reduction of thermal fluctuations due to the specific molecular structures with functional groups.
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We find that the phase coherence factor derived from Hall effect measurements of single-crystal thin-film field-effect transistors of pentacene, which relates the intrinsic chargetransport with the phase coherence, has a strong correlation with the thermal fluctuations of transfer energies between neighboring molecules. This observation also holds true for other organic semiconductors such as tetracene, dianthrathiophene (DAT)-V, and dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (DNTT). This gives us clues for constructing flexible molecular systems with high carrier mobility.
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