Frenkel versus charge-transfer exciton dispersion in molecular crystals

Pierluigi Cudazzo 1, 2 Matteo Gatti 1, 2, 3, 4 Angel Rubio 1, 2, 5 Francesco Sottile 6
1 Nano-Bio Spectroscopy Group
2 ETSF - European Theoretical Spectroscopy Facility
3 LSI - Laboratoire des Solides Irradiés
4 SSOLEIL - Synchrotron SOLEIL
5 FHI - Fritz-Haber-Institut der Max-Planck-Gesellschaft
6 ST - Spectroscopie théorique
LSI - Laboratoire des Solides Irradiés
Abstract : By solving the many-body Bethe-Salpeter equation at finite momentum transfer, we characterize the exciton dispersion in two prototypical molecular crystals, picene and pentacene, in which localized Frenkel excitons compete with delocalized charge-transfer excitons. We explain the exciton dispersion on the basis of the interplay between electron and hole hopping and electron-hole exchange interaction, unraveling a simple microscopic description to distinguish Frenkel and charge-transfer excitons. This analysis is general and can be applied to other systems in which the electron wave functions are strongly localized, as in strongly correlated insulators.
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https://hal-polytechnique.archives-ouvertes.fr/hal-00931192
Contributor : Gaëlle Bruant <>
Submitted on : Wednesday, January 15, 2014 - 9:47:19 AM
Last modification on : Wednesday, March 27, 2019 - 4:26:02 PM

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Pierluigi Cudazzo, Matteo Gatti, Angel Rubio, Francesco Sottile. Frenkel versus charge-transfer exciton dispersion in molecular crystals. Physical Review B : Condensed matter and materials physics, American Physical Society, 2013, 88 (19), pp.195152. ⟨10.1103/PhysRevB.88.195152⟩. ⟨hal-00931192⟩

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