Corpus ID: 237572390

Intermediate Polaronic Charge Transport in Organic Crystals from a Cumulant plus Green-Kubo First-Principles Approach

  title={Intermediate Polaronic Charge Transport in Organic Crystals from a Cumulant plus Green-Kubo First-Principles Approach},
  author={Benjamin K. Chang and Jin-Jian Zhou and Nien-En Lee and Marco Bernardi},
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two limiting regimes − band transport, characterized by weak e-ph interactions and governed by low-energy intermolecular vibrations, and charge hopping, where strong e-ph interactions form localized polarons that diffuse slowly via thermally activated processes… Expand

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