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

doi:10.1103/PhysRevB.88.035450

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 journal › Article › peer-review

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 language	English
Article number	035450
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	88
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.88.035450
Publication status	Published - 31 Jul 2013
Externally published	Yes

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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.",

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Roles of local and nonlocal electron-phonon couplings in triplet exciton diffusion in the anthracene crystal. / Grisanti, Luca; Olivier, Yoann; Wang, Linjun; Athanasopoulos, Stavros; Cornil, Jérôme; Beljonne, David.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 88, No. 3, 035450, 31.07.2013.

Research output: Contribution to journal › Article › peer-review

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T1 - Roles of local and nonlocal electron-phonon couplings in triplet exciton diffusion in the anthracene crystal

AU - Grisanti, Luca

AU - Olivier, Yoann

AU - Wang, Linjun

AU - Athanasopoulos, Stavros

AU - Cornil, Jérôme

AU - Beljonne, David

PY - 2013/7/31

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AB - 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.

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DO - 10.1103/PhysRevB.88.035450

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