Numerical Approach to Charge Transport Problems on Organic Molecular Crystals

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


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.


Organic Semiconductor Static Disorder Kubo Formula Polaron State Intramolecular Vibration 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



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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Copyright information

© Springer Japan 2015

Authors and Affiliations

  1. 1.JST-PRESTO, University of TsukubaTsukubaJapan
  2. 2.Division of Applied PhysicsFaculty of Pure and Applied Sciences, University of TsukubaTsukubaJapan

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