ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
strain_sub1_27Feb19.pdf (2.36 MB)
0/0

Electronic Structure, Electron-Phonon Coupling and Charge Transport in Crystalline Rubrene Under Mechanical Strain

preprint
submitted on 19.04.2019 and posted on 23.04.2019 by Michael Ruggiero, Sergio Ciuchi, Simone Fratini, Gabriele D'Avino

Motivated by the potential for application of organic semiconductors in exible electronics, we present a theoretical study aiming at elucidating the interplay between mechanical strain and electronic, vibrational and charge transport properties of the prototypical high-mobility molecular semiconductor rubrene. Our study considers several factors that can play a role in the electro-mechanical response of a soft, van-der-Waals bonded, molecular crystal, such as intermolecular charge transfer integrals, lattice dynamics and electron phonon coupling. We find that compressive strain leads to an increase in magnitude of charge transfer integrals but also of the energetic disorder hampering the mobility. Charge transport simulations, based on the transient localization framework and fed with first-principles inputs, reveal a remarkably different response to strain applied along different crystal axes, in line with most recent experiments. The critical interplay between energetic disorder of intrinsic and extrinsic nature on the mobility-strain relationship is also discussed. The theoretical approach proposed in this work paves the way for the systematic study of the electro-mechanical response of different classes of high-mobility molecular semiconductors.

History

Email Address of Submitting Author

gabriele.davino@neel.cnrs.fr

Institution

Institut Néel, CNRS

Country

France

ORCID For Submitting Author

0000-0002-5897-2924

Declaration of Conflict of Interest

none

Version Notes

as submitted to the Journal of Physical Chemistry C

Exports