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, David Beljonne

Research output: Contribution to journalArticle

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.

Original languageEnglish
Article number035450
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number3
DOIs
Publication statusPublished - 31 Jul 2013
Externally publishedYes

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