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

Xie, Xiaoyu, Santana-Bonilla, Alejandro and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2018) Nonlocal Electron-Phonon Coupling in Prototypical Molecular Semiconductors from First Principles. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14 (7). pp. 3752-3762.

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Official URL: http://dx.doi.org/10.1021/acs.jctc.8b00235

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.

Item Type:	Article
Depositing User:	Symplectic Admin
Date Deposited:	27 Sep 2018 10:24
Last Modified:	19 Jan 2023 01:16
DOI:	10.1021/acs.jctc.8b00235
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3026774