Corpus ID: 237572390

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

@inproceedings{Chang2021IntermediatePC,
  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},
  year={2021}
}
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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References

SHOWING 1-10 OF 80 REFERENCES
Charge transport in organic crystals: interplay of band transport, hopping and electron–phonon scattering
We present an ab initio description of charge transport in organic semiconductors based on a recently developed theory that goes beyond small-polaron and/or narrow-band models. The mobilityExpand
Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based onExpand
The transient localization scenario for charge transport in crystalline organic materials
Charge transport in crystalline organic semiconductors is intrinsically limited by the presence of large thermal molecular motions, which are a direct consequence of the weak van der WaalsExpand
Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO3
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and itsExpand
Charge-transport regime of crystalline organic semiconductors: diffusion limited by thermal off-diagonal electronic disorder.
We propose that the electron transport in crystalline organic semiconductors at room temperature (RT) is neither polaronic nor a combination of thermally activated hopping and polaronic transport, asExpand
Charge transport in high mobility molecular semiconductors: classical models and new theories.
  • A. Troisi
  • Physics, Medicine
  • Chemical Society reviews
  • 2011
TLDR
This tutorial review outlines the recent experimental and computational evidence that prompted the development of new theories of charge transport in molecular crystals and illustrates how very rarely it is possible to assume a charge hopping mechanism for high mobility organic crystals at any temperature. Expand
Roles of inter- and intramolecular vibrations and band-hopping crossover in the charge transport in naphthalene crystal.
TLDR
The low frequency intermolecular modes (longitudinal optical modes) are found to be the major contributions to the temperature dependent charge transfer properties in naphthalene crystal. Expand
Ab Initio Electron-Phonon Interactions in Correlated Electron Systems.
  • Jin-Jian Zhou, Jinsoo Park, +4 authors M. Bernardi
  • Medicine, Physics
  • Physical review letters
  • 2021
TLDR
First-principles calculations of e-ph interactions in CES are shown, using the framework of Hubbard-corrected density functional theory (DFT+U) and its linear response extension (DFPT-U), which can describe the electronic structure and lattice dynamics of many CES. Expand
Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
Author(s): Brown-Altvater, F; Antonius, G; Rangel, T; Giantomassi, M; Draxl, C; Gonze, X; Louie, SG; Neaton, JB | Abstract: © 2020 American Physical Society. ©2020 American Physical Society. OrganicExpand
A map of high-mobility molecular semiconductors.
TLDR
It is shown here that the electronic structure of the molecular crystals determines its sensitivity to intermolecular fluctuations, and a map of the transient localization lengths of high-mobility molecular semiconductors is built to identify what patterns of nearest-neighbour transfer integrals in the two-dimensional high-Mobility plane protect the semiconductor from the effect of dynamic disorder and yield larger mobility. Expand
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