Quantitative mobility evaluation of organic semiconductors using quantum dynamics based on density functional theory

Hiroyuki Ishii, Jun-ichi Inoue, Nobuhiko Kobayashi, and Kenji Hirose
Phys. Rev. B 98, 235422 – Published 20 December 2018

Abstract

We present an order-N methodology to evaluate mobilities of charge carriers coupled with molecular vibrations using quantum dynamics based on first-principles calculations that can be applied to micron-scale soft materials. As a demonstration, we apply it to several organic semiconductors and show that the calculated intrinsic hole mobilities and their temperature dependences are quantitatively in good agreement with those obtained in experiments. We also clarified which vibrational modes dominate the transport properties. The methodology paves the way for quantitative prediction of the transport properties of various soft materials.

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  • Received 5 April 2018
  • Revised 30 July 2018

DOI:https://doi.org/10.1103/PhysRevB.98.235422

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Hiroyuki Ishii1,*, Jun-ichi Inoue2, Nobuhiko Kobayashi1, and Kenji Hirose3

  • 1Division of Applied Physics, Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573, Japan
  • 2MANA, National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan
  • 3System Platform Research Laboratories, NEC Corporation, 34 Miyukigaoka, Tsukuba, Ibaraki 305-8501, Japan

  • *ishii@bk.tsukuba.ac.jp

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Issue

Vol. 98, Iss. 23 — 15 December 2018

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