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

Access this Article

Search this Article

Abstract

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.

Journal

  • Physical review B

    Physical review B 95(3), 035433, 2017-01

    American Physical Society

Keywords

Codes

  • NII Article ID (NAID)
    120006224010
  • NII NACSIS-CAT ID (NCID)
    AA11187113
  • Text Lang
    ENG
  • Article Type
    journal article
  • ISSN
    2469-9950
  • Data Source
    IR 
Page Top