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Frenkel versus charge-transfer exciton dispersion in molecular crystals

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Rubio,  Angel
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento Fısica de Materiales, Universidad del Pa´ıs Vasco UPV/EHU, Centro de F´ısica de Materiales CSIC-UPV/EHU-MPC and DIPC;
European Theoretical Spectroscopy Facility (ETSF);
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

PhysRevB.88.195152.pdf
(Publisher version), 745KB

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Citation

Cudazzo, P., Gatti, M., Rubio, A., & Sottile, F. (2013). Frenkel versus charge-transfer exciton dispersion in molecular crystals. Physical Review B, 88(19): 195152. doi:10.1103/PhysRevB.88.195152.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-F60D-4
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.