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Theoretical investigation of hole mobility in 9,10-diphenylanthracene by density functional calculations

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Abstract

The charge transfer property of the 9,10-diphenylanthracene (DPA) single-crystal system was investigated by density functional calculations. The hole mobility of DPA was predicted according to a hopping mechanism and compared with that of two standard organic single-crystal systems, namely, naphthalene and anthracene. The reorganization energy was calculated by the adiabatic potential energy surface method. The electronic coupling matrix elements were calculated by two methods, namely, the energy splitting in dimer (ESD) method and charge transfer integral (CTI) method. Using the coupling matrix calculated by the CTI method, we predicted a hole mobility of 2.15 cm2/(Vs) for DPA, whereas the CTI method gives the values of 0.35 and 1.39 cm2/(Vs) for naphthalene and anthracene, respectively. It is shown that the electronic coupling calculated by the CTI method gives the qualitatively satisfactory result for the hole mobilities of the three single-crystal systems.

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Authors and Affiliations

  1. Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8577, Japan

    Shotaro Watanabe & Kenji Morihashi

  2. Faculty of Pharmacy, Yasuda Women’s University, 6-13-1 Yasuhigashi, Asaminami-ku, Hiroshima, 731-0153, Japan

    Yasuyo Shimodo

Authors
  1. Shotaro Watanabe
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  2. Yasuyo Shimodo
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  3. Kenji Morihashi
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Correspondence to Kenji Morihashi.

Additional information

Dedicated to Professor Akira Imamura on the occasion of his 77th birthday and published as part of the Imamura Festschrift Issue.

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Watanabe, S., Shimodo, Y. & Morihashi, K. Theoretical investigation of hole mobility in 9,10-diphenylanthracene by density functional calculations. Theor Chem Acc 130, 807–813 (2011). https://doi.org/10.1007/s00214-011-1042-5

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