Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles

Journal of Chemical Theory and Computation
Xiaoyu XieAlessandro Troisi

Abstract

A substantial amount of evidence indicates a relevant role played by the nonlocal electron-phonon couplings in the mechanism of charge transport in organic semiconductors. In this work, we compute the nonlocal electron-phonon coupling for the prototypical molecular semiconductors rubrene and tetracene using the phonon modes obtained from ab initio methods. We do not make the rigid molecular approximation allowing a mixing of intra- and intermolecular modes, and we use a supercell approach to sample the momentum space. Indeed, we find that some low-frequency intramolecular modes are mixed with the rigid-molecule translations and rotations in the modes with the strongest electron-phonon coupling. To rationalize the results we propose a convenient decomposition of the delocalized lattice modes into molecular-based modes.

References

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Citations

Aug 11, 2020·The Journal of Chemical Physics·Xiaoyu XieHaibo Ma
May 14, 2021·Patterns·Robert L PeachMauricio Barahona
Jul 25, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Gaetano RicciFabrizia Negri
Apr 11, 2019·Journal of Chemical Theory and Computation·Xiaoyu XieHaibo Ma
Jun 4, 2020·The Journal of Physical Chemistry Letters·Weitang LiZhigang Shuai

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