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  Frenkel versus charge-transfer exciton dispersion in molecular crystals

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0014-F60D-4 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0029-629A-4
Genre: Journal Article

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PhysRevB.88.195152.pdf (Publisher version), 745KB
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 Creators:
Cudazzo, Pierluigi 1, 2, Author
Gatti, Matteo 1, 2, 3, 4, Author
Rubio, Angel1, 2, 5, Author           
Sottile, Francesco2, 3, Author
Affiliations:
1Nano-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, Avenida Tolosa 72, E-20018 San Sebasti´an, Spain, ou_persistent22              
2European Theoretical Spectroscopy Facility (ETSF), ou_persistent22              
3Laboratoire des Solides Irradiés, École Polytechnique, CNRS-CEA/DSM, F-91128 Palaiseau, France, ou_persistent22              
4Synchrotron SOLEIL, L’Orme des Merisiers, B.P. 48 Saint-Aubin, 91192 Gif-sur-Yvette, France, ou_persistent22              
5Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 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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Language(s): eng - English
 Dates: 2013-10-032013-06-2620132013-11-272013-11-15
 Publication Status: Issued
 Pages: 5
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.88.195152
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Project name : DYNAMO - Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy
Grant ID : 267374
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: Physical Review B
Source Genre: Journal
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Publ. Info: Woodbury, NY : Published by the American Physical Society through the American Institute of Physics
Pages: - Volume / Issue: 88 (19) Sequence Number: 195152 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008