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dc.contributor.author
Mukazhanova, Aliya
dc.contributor.author
Malone, Walter
dc.contributor.author
Negrín Yuvero, Lázaro Hassiel
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dc.contributor.author
Fernández Alberti, Sebastián
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dc.contributor.author
Tretiak, Sergei
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dc.contributor.author
Sharifzadeh, Sahar
dc.date.available
2022-10-11T20:19:07Z
dc.date.issued
2020-12
dc.identifier.citation
Mukazhanova, Aliya; Malone, Walter; Negrín Yuvero, Lázaro Hassiel; Fernández Alberti, Sebastián; Tretiak, Sergei; et al.; Photoexcitation dynamics in perylene diimide dimers; American Institute of Physics; Journal of Chemical Physics; 153; 24; 12-2020; 1-8
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/172573
dc.description.abstract
We utilize first-principles theory to investigate photo-induced excited-state dynamics of functionalized perylene diimide. This class of materials is highly suitable for solar energy conversion because of the strong optical absorbance, efficient energy transfer, and chemical tunability. We couple time-dependent density functional theory to a recently developed time-resolved non-adiabatic dynamics approach based on a semi-empirical description. By studying the monomer and dimer, we focus on the role stacking plays on the time-scales associated with excited-state non-radiative relaxation from a high excitonic state to the lowest energy exciton. We predict that the time-scale for energy conversion in the dimer is significantly faster than that in the monomer when equivalent excited states are accounted for. Additionally, for the dimer, the decay from the second to the nearly degenerate lowest energy excited-state involves two time-scales: a rapid decay on the order of ∼10 fs followed by a slower decay of ∼100 fs. Analysis of the spatial localization of the electronic transition density during the internal conversion process points out the existence of localized states on individual monomers, indicating that the strength of thermal fluctuations exceeds electronic couplings between the states such that the exciton hops between localized states throughout the simulation.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Photoexcitation
dc.subject
Dynamics
dc.subject
Perylene
dc.subject
Non-radiative
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Photoexcitation dynamics in perylene diimide dimers
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-10-03T18:01:16Z
dc.identifier.eissn
1089-7690
dc.journal.volume
153
dc.journal.number
24
dc.journal.pagination
1-8
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Mukazhanova, Aliya. Boston University; Estados Unidos
dc.description.fil
Fil: Malone, Walter. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Negrín Yuvero, Lázaro Hassiel. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Tretiak, Sergei. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
dc.description.fil
Fil: Sharifzadeh, Sahar. Boston University; Estados Unidos
dc.journal.title
Journal of Chemical Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/5.0031485
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/5.0031485
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