Journal Article Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

Ishii, Hiroyuki  ,  Kobayashi, Nobuhiko  ,  Hirose, Kenji

95 ( 3 )  , p.035433 , 2017-01 , American Physical Society
ISSN:2469-9950
NCID:AA11187113
Description
We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.
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