TY - JOUR
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
Y1 - 2013/7/31
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84881126926&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.88.035450
DO - 10.1103/PhysRevB.88.035450
M3 - Article
AN - SCOPUS:84881126926
SN - 1098-0121
VL - 88
JO - Physical Review. B, Condensed Matter and Materials Physics
JF - Physical Review. B, Condensed Matter and Materials Physics
IS - 3
M1 - 035450
ER -