Roles of local and nonlocal electron-phonon couplings in triplet exciton diffusion in the anthracene crystal

Luca Grisanti, Yoann Olivier, Linjun Wang, Stavros Athanasopoulos, Jérôme Cornil, and David Beljonne

Phys. Rev. B 88, 035450 – Published 31 July 2013

Abstract

Triplet exciton migration in the anthracene single crystal is modeled using a kinetic Monte Carlo scheme based on fully atomistic hopping rates. These account for the coupling of the triplet excitations to both intramolecular vibrations and lattice phonons from first principles. Thermal fluctuations in site energies and excitonic couplings obtained within the fragmented excitation difference approach yield triplet exciton diffusion constants in quantitative agreement with experiment.

Received 4 March 2013

DOI:https://doi.org/10.1103/PhysRevB.88.035450

Authors & Affiliations

Luca Grisanti^*, Yoann Olivier, Linjun Wang, Stavros Athanasopoulos^†, Jérôme Cornil, and David Beljonne^‡

Laboratory for Chemistry of Novel Materials, University of Mons, B-7000, Place du Parc 20, Mons (Belgium)

^*luca.grisanti@gmail.com
^†Present address: Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
^‡david.beljonne@umons.ac.be

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Issue

Vol. 88, Iss. 3 — 15 July 2013

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Physical Review B

covering condensed matter and materials physics