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Electronic Processes in Organic Electronics pp 319–347Cite as

Numerical Approach to Charge Transport Problems on Organic Molecular Crystals

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Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 209))

Abstract

Understanding the charge transport properties of molecular crystals, such as organic semiconductors, from the atomistic viewpoint is an important and serious issue in not only basic science but also in the design of various electron devices. First we introduce some problems in studying the charge transport of organic semiconductors. Then we present our theoretical study on charge transport using the time-dependent wave-packet diffusion (TD-WPD) method, taking polaron effects into account. As an example, we investigate the transport properties of pentacene crystals coupled with the inter- and intramolecular vibrations within the mixed Holstein–Peierls model, which describes both hopping and bandlike transport behaviors due to the formation of small and large polarons. Taking into account the static disorder, which inevitably exists in molecular crystals, we present the temperature dependence of charge-transport properties in competition among the thermal fluctuation of molecular motion, polaron formation, and static disorder.

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References

  1. R.G. Kepler, Phys. Rev. 119, 1226 (1960)

    Article  ADS  Google Scholar 

  2. O.H. LeBlanc, J. Chem. Phys. 33, 626 (1960)

    Article  ADS  Google Scholar 

  3. L. Friedman, Phys. Rev. 133, A1668 (1964)

    Article  ADS  Google Scholar 

  4. H. Sumi, J. Phys. Soc. Jpn. 33, 327 (1972)

    Article  ADS  Google Scholar 

  5. K. Kudo, M. Yamashina, T. Moriizumi, Jpn. J. Appl. Phys. 23, 130 (1984)

    Article  ADS  Google Scholar 

  6. H. Koezuka, A. Tsumura, T. Ando, Synth. Met. 18, 699 (1987)

    Article  Google Scholar 

  7. C.W. Tang, S.A. VanSlyke, Appl. Phys. Lett. 51, 913 (1987)

    Article  ADS  Google Scholar 

  8. J.H. Burroughes, D.D.C. Bradley, A.R. Brown, R.N. Marks, K. Mackay, R.H. Friend, P.L. Burns, A.B. Holmes, Nature 347, 539 (1990)

    Article  ADS  Google Scholar 

  9. Y. Ohmori, M. Uchida, K. Muro, K. Yoshino, Jpn. J. Appl. Phys. 30, L1941 (1991)

    Article  ADS  Google Scholar 

  10. C.W. Tang, Appl. Phys. Lett. 48, 183 (1986)

    Article  ADS  Google Scholar 

  11. J. Xue, S. Uchida, B.P. Rand, S.R. Forrest, Appl. Phys. Lett. 85, 5757 (2004)

    Article  ADS  Google Scholar 

  12. J.Y. Kim, K. Lee, N.E. Coates, D. Moses, T.-Q. Nguyen, M. Dante, A.J. Heeger, Science 317, 222 (2007)

    Article  ADS  Google Scholar 

  13. S.F. Nelson, Y.-Y. Lin, D.J. Gundlach, T.N. Jackson, Appl. Phys. Lett. 72, 1854 (1998)

    Article  ADS  Google Scholar 

  14. C.D. Dimitrakopoulos, P.R.L. Malenfant, Adv. Mater. 14, 99 (2002)

    Article  Google Scholar 

  15. V. Podzorov, V.M. Pudalov, M.E. Gershenson, Appl. Phys. Lett. 82, 1739 (2003)

    Article  ADS  Google Scholar 

  16. M. Kiguchi, M. Nakayama, K. Fujiwara, K. Ueno, T. Shimada, K. Saiki, Jpn. J. Appl. Phys. 42, L1408 (2003)

    Article  ADS  Google Scholar 

  17. O.D. Jurchescu, J. Baas, T.T.M. Palstra, Appl. Phys. Lett. 84, 3061 (2004)

    Article  ADS  Google Scholar 

  18. J. Takeya, K. Tsukagoshi, Y. Aoyagi, T. Takenobu, Y. Iwasa, Jpn. J. Appl. Phys. 44, L1393 (2005)

    Article  ADS  Google Scholar 

  19. J.-L. Brédas, D. Beljonne, V. Coropceanu, J. Cornil, Chem. Rev. 104, 4971 (2004)

    Article  Google Scholar 

  20. V. Coropceanu, J. Cornil, D.A. da Silva Filho, Y. Oliver, R. Silbey, J.-L. Brédas, Chem. Rev. 107, 926 (2007)

    Article  Google Scholar 

  21. W.L. Kalb, B. Batlogg, Phys. Rev. B 81, 035327 (2010)

    Article  ADS  Google Scholar 

  22. R.A. Marcus, Rev. Mod. Phys. 65, 599 (1993)

    Article  ADS  Google Scholar 

  23. Z. Bao, J. Locklin, Organic Field-Effect Transistors: Optical Science and Engineering Series (CRC Press, London, New York, 2007)

    Book  Google Scholar 

  24. T. Holstein, Ann. Phys. 8, 325 (1959); Ann. Phys. 8, 343 (1959)

    Google Scholar 

  25. J. Takeya, M. Yamagishi, Y. Tominari, R. Hirahara, Y. Nakazawa, T. Nishikawa, T. Kawase, T. Shimoda, S. Ogawa, Appl. Phys. Lett. 90, 102120 (2007)

    Article  ADS  Google Scholar 

  26. H. Yamane, S. Nagamatsu, H. Fukagawa, S. Kera, R. Friedlein, K.K. Okudaira, N. Ueno, Phys. Rev. B 72, 153412 (2005)

    Article  ADS  Google Scholar 

  27. H. Kakuta, T. Hirahara, I Matsuda, T. Nagao, S. Hasegawa, N. Ueno, K. Sakamoto, Phys. Rev. Lett. 98, 247601 (2007)

    Google Scholar 

  28. S.-I. Machida, Y. Nakayama, S. Duhm, Q. Xin, A. Funakoshi, N. Ogawa, S. Kera, N. Ueno, H. Ishii, Phys. Rev. Lett. 104, 156401 (2010)

    Article  ADS  Google Scholar 

  29. V. Podzorov, E. Menard, J.A. Rogers, M.E. Gershenson, Phys. Rev. Lett. 95, 226601 (2005)

    Article  ADS  Google Scholar 

  30. M. Yamagishi, J. Soeda, T. Uemura, Y. Okada, Y. Takatsuki, T. Nishikawa, Y. Nakazawa, I. Doi, K. Takimiya, J. Takeya, Phys. Rev. B 81, 161306(R) (2010)

    Google Scholar 

  31. J. Takeya, C. Goldmann, S. Haas, K.P. Pernstich, B. Ketterer, B. Batlogg, J. Appl. Phys. 94, 5800 (2003)

    Article  ADS  Google Scholar 

  32. K. Marumoto, S.-I. Kuroda, T. Takenobu, Y. Iwasa, Phys. Rev. Lett. 97, 256603 (2006)

    Article  ADS  Google Scholar 

  33. A.S. Mishchenko, H. Matsui, T. Hasegawa, Phys. Rev. B 85, 085211 (2012)

    Article  ADS  Google Scholar 

  34. H. Matsui, T. Hasegawa, Y. Tokura, M. Hiraoka, T. Yamada, Phys. Rev. Lett. 100, 126601 (2008)

    Article  ADS  Google Scholar 

  35. N. Ohashi, H. Tomii, R. Matsubara, M. Sakai, K. Kudo, M. Nakamura, Appl. Phys. Lett. 91, 162105 (2007)

    Article  ADS  Google Scholar 

  36. S. Yogev, E. Halpern, R. Matsubara, M. Nakamura, Y. Rosenwaks, Phys. Rev. B 84, 165124 (2011)

    Article  ADS  Google Scholar 

  37. A. Troisi, G. Orlandi, Phys. Rev. Lett. 96, 086601 (2006)

    Article  ADS  Google Scholar 

  38. A. Troisi, G. Orlandi, J. Phys. Chem. A 110, 4065 (2006)

    Article  Google Scholar 

  39. S. Fratini, S. Ciuchi, Phys. Rev. Lett. 103, 266601 (2009)

    Article  ADS  Google Scholar 

  40. S. Ciuchi, S. Fratini, D. Mayou, Phys. Rev. B 83, 081202(R) (2011)

    Google Scholar 

  41. J. Böhlin, M. Linares, S. Stafström, Phys. Rev. B 83, 085209 (2011)

    Article  ADS  Google Scholar 

  42. N. Koch, A. Vollmer, I. Salzmann, B. Nickel, H. Weiss, J.P. Rabe, Phys. Rev. Lett. 96, 156803 (2006)

    Article  ADS  Google Scholar 

  43. Y. Li, V. Coropceanu, J.-L. Brédas, J. Phys. Chem. Lett. 3, 3325 (2012)

    Article  Google Scholar 

  44. K. Hannewald, V.M. Stojanović, J.M.T. Schellekens, P.A. Bobbert, G. Kresse, J. Hafner, Phys. Rev. B 69, 075211 (2004)

    Article  ADS  Google Scholar 

  45. K. Hannewald, P.A. Bobbert, Appl. Phys. Lett. 85, 1535 (2004)

    Article  ADS  Google Scholar 

  46. F. Ortmann, F. Bechstedt, K. Hannewald, Phys. Rev. B 79, 235206 (2009)

    Article  ADS  Google Scholar 

  47. F. Ortmann, S. Roche, Phys. Rev. B 84, 180302(R) (2011)

    Google Scholar 

  48. V. Podzorov, E. Menard, A. Borissov, V. Kiryukhin, J.A. Rogers, M.E. Gershenson, Phys. Rev. Lett. 93, 086602 (2004)

    Article  ADS  Google Scholar 

  49. S. Roche, D. Mayou, Phys. Rev. Lett. 79, 2518 (1997)

    Article  ADS  Google Scholar 

  50. S. Roche, J. Jiang, F. Triozon, R. Saito, Phys. Rev. Lett. 95, 076803 (2005)

    Article  ADS  Google Scholar 

  51. H. Ishii, N. Kobayashi, K. Hirose, Appl. Phys. Express 1, 123002 (2008)

    Article  ADS  Google Scholar 

  52. H. Ishii, N. Kobayashi, K. Hirose, Phys. Rev. B 82, 085435 (2010)

    Article  ADS  Google Scholar 

  53. S.M. Sze, Semiconductor Devices: Physics and Technology, 2nd edn. (Wiley, Hoboken, New Jersey, 2001)

    Google Scholar 

  54. D.K. Ferry, Semiconductor Transport (Taylor & Francis, London, 2000)

    Google Scholar 

  55. W.P. Su, J.R. Schrieffer, A.J. Heeger, Phys. Rev. Lett. 42, 1698 (1979)

    Article  ADS  Google Scholar 

  56. W.P. Su, J.R. Schrieffer, A.J. Heeger, Phys. Rev. B 22, 2099 (1980)

    Article  ADS  Google Scholar 

  57. H. Ishii, K. Honma, N. Kobayashi, K. Hirose, Phys. Rev. B 85, 245206 (2012)

    Article  ADS  Google Scholar 

  58. H. Ishii, S. Roche, N. Kobayashi, K. Hirose, Phys. Rev. Lett. 104, 116801 (2010)

    Article  ADS  Google Scholar 

  59. H. Ishii, N. Kobayashi, K. Hirose, Appl. Phys. Express 3, 095102 (2010)

    Article  ADS  Google Scholar 

  60. J.-F. Chang, T. Sakanoue, Y. Olivier, T. Uemura, M.-B. Dufourg-Madec, S.G. Yeates, J. Cornil, J. Takeya, A. Troisi, H. Sirringhaus, Phys. Rev. Lett. 107, 066601 (2011)

    Article  ADS  Google Scholar 

  61. S. Grimme, J. Comp. Chem. 25, 1463 (2004)

    Article  Google Scholar 

  62. T. Uemura, T. Fukami, H. Ishii, N. Kobayashi, K. Hirose, J. Takeya (in preparation)

    Google Scholar 

  63. K. Hummer, C. Ambrosch-Draxl, Phys. Rev. B 72, 205205 (2005)

    Article  ADS  Google Scholar 

  64. J.L. Brédas, J.P. Calbert, D.A. da Silva Filho, J. Cornil, Proc. Natl. Acad. Sci. USA 99, 5804 (2002)

    Article  ADS  Google Scholar 

  65. 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, J.A. Montgomery Jr., We use the GAMESS program at DFT-D/B3LYP-D3/6–31G(d) level. J. Comput. Chem. 14, 1347 (1993)

    Article  Google Scholar 

  66. I. Natkaniec, E.L. Bokhenkov, B. Dorner, J. Kalus, G.A. Mackenzie, G.S. Pawley, U. Schmelzer, E.F. Sheka, J. Phys. C Solid State Phys. 13, 4265 (1980)

    Article  ADS  Google Scholar 

  67. J. Lei, Y. Shimoi, J. Phys. Soc. Jpn. 80, 034702 (2011)

    Article  ADS  Google Scholar 

  68. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, T. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, We Use the Gaussian03 Program at B3LYP/6-31G(d) Level: GAUSSIAN 03, Revision B. 03 (Gaussian Inc., Pittsburgh, 2003)

    Google Scholar 

  69. T. Markussen, R. Rurali, M. Brandbyge, A.-P. Jauho, Phys. Rev. B 74, 245313 (2006)

    Article  ADS  Google Scholar 

  70. I.N. Hulea, S. Fratini, H. Xie, C.L. Mulder, N.N. Iossad, G. Rastelli, S. Ciuchi, A.F. Morpurgo, Nat. Mater. 5, 982 (2006)

    Article  ADS  Google Scholar 

  71. N. Karl, Synth. Met. 133, 649 (2003)

    Article  Google Scholar 

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Acknowledgements

I would like to thank the 21C0E program of Chiba University for the financial and educational support to my student life. The knowledge, which I obtained from activities of this program, introduced me to the study of organic semiconductors recently. I also would like to thank Prof. Nobuhiko Kobayashi of University of Tsukuba and Dr. Kenji Hirose of NEC for valuable comments and suggestions. This work was supported by the Grant-in-Aid for Young Scientists B [24760024] from the Japan Society for the Promotion of Science.

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  1. JST-PRESTO, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8573, Japan

    Hiroyuki Ishii

  2. Division of Applied Physics, Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8573, Japan

    Hiroyuki Ishii

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  1. Hiroyuki Ishii
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Correspondence to Hiroyuki Ishii .

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  1. Chiba University, Chiba, Japan

    Hisao Ishii

  2. Chiba University, Chiba, Japan

    Kazuhiro Kudo

  3. Chiba University, Chiba, Japan

    Takashi Nakayama

  4. Chiba University, Chiba, Japan

    Nobuo Ueno

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Ishii, H. (2015). Numerical Approach to Charge Transport Problems on Organic Molecular Crystals. In: Ishii, H., Kudo, K., Nakayama, T., Ueno, N. (eds) Electronic Processes in Organic Electronics. Springer Series in Materials Science, vol 209. Springer, Tokyo. https://doi.org/10.1007/978-4-431-55206-2_15

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