Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 7, Pages 3752-3762Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00235
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Funding
- EPRSC
- China Scholarship Council
- embedded CSE programme of the ARCHER UK National Supercomputing Service
- EPSRC [EP/N021754/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/N021754/1] Funding Source: researchfish
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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.
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