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 | |
| Publication status | Published - 31 Jul 2013 |
| Externally published | Yes |
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Cite this
Grisanti, L., Olivier, Y., Wang, L., Athanasopoulos, S., Cornil, J., & Beljonne, D. (2013). Roles of local and nonlocal electron-phonon couplings in triplet exciton diffusion in the anthracene crystal. Physical Review B - Condensed Matter and Materials Physics, 88(3), [035450]. https://doi.org/10.1103/PhysRevB.88.035450