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Mukazhanova A, Malone W, Negrin-Yuvero H, et al. Photoexcitation dynamics in perylene diimide dimers. J Chem Phys. 2020;153(24):244117doi: 10.1063/5.0031485.
Mukazhanova, A., Malone, W., Negrin-Yuvero, H., Fernandez-Alberti, S., Tretiak, S., & Sharifzadeh, S. (2020). Photoexcitation dynamics in perylene diimide dimers. The Journal of chemical physics, 153(24), 244117. https://doi.org/10.1063/5.0031485
Mukazhanova, Aliya, et al. "Photoexcitation dynamics in perylene diimide dimers." The Journal of chemical physics vol. 153,24 (2020): 244117. doi: https://doi.org/10.1063/5.0031485
Mukazhanova A, Malone W, Negrin-Yuvero H, Fernandez-Alberti S, Tretiak S, Sharifzadeh S. Photoexcitation dynamics in perylene diimide dimers. J Chem Phys. 2020 Dec 28;153(24):244117. doi: 10.1063/5.0031485. PMID: 33380092.
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J Chem Phys. 2020 Dec 28;153(24):244117. doi: 10.1063/5.0031485.

Photoexcitation dynamics in perylene diimide dimers.

The Journal of chemical physics

Aliya Mukazhanova, Walter Malone, Hassiel Negrin-Yuvero, Sebastian Fernandez-Alberti, Sergei Tretiak, Sahar Sharifzadeh

Affiliations

  1. Division of Materials Science and Engineering, Boston University, Boston, Massachusetts 02215, USA.
  2. Theoretical Division and Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
  3. Universidad Nacional de Quilmes/CONICET, Roque Saenz Peña 352, B1876BXD Bernal, Argentina.

PMID: 33380092 DOI: 10.1063/5.0031485

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.

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