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2023

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cc-by (c) Sousa Romero, Carmen et al., 2023
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/219447

A Non-orthogonal Configuration Interaction approach to Singlet Fission in Perylenediimide compounds

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Recurs relacionat

https://doi.org/10.1021/acs.jpca.3c04975

Resum

Perylenediimide molecules constitute a family of chromophores that undergo singlet fission, a process in which an excited singlet state converts into lower energy triplets on two neighboring molecules, potentially increasing the efficiency of organic solar cells. Here, the nonorthogonal configuration interaction method is applied to study the effect of the different crystal packing of various perylenediimide derivatives on the relative energies of the singlet and triplet states, the intermolecular electronic couplings, and the relative rates for singlet fission. The analysis of the wave functions and electronic couplings reveals that charge transfer states play an important role in the singlet fission mechanism. Dimer conformations where the PDI molecules are at large displacements along the long axis and short on the short axis are posed as the most favorable for singlet fission. The role of the substituent at the imide group has been inspected concluding that, although it has no effect in the energies, for some conformations it significantly influences the electronic couplings, and therefore, replacing this substituent with hydrogen may introduce artifacts in the computational modeling of the PDI molecules.

Matèries

Monòmers, Oligòmers, Fissió nuclear

Matèries (anglès)

Monomers, Oligomers, Nuclear fission

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

SOUSA ROMERO, Carmen, SANCHEZ-MANSILLA, Aitor, BROER, Ria, STRAATSMA, T. p., DE GRAAF, Coen. A Non-orthogonal Configuration Interaction approach to Singlet Fission in Perylenediimide compounds. _Journal of Physical Chemistry A_. 2023. Vol. 127, núm. 9944-9958. [consulta: 20 de gener de 2026]. ISSN: 1089-5639. [Disponible a: https://hdl.handle.net/2445/219447]

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