SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 10: Materials for Storage and Conversion of Energy: New Storage Materials

MM 10.2: Vortrag

Montag, 27. März 2023, 16:00–16:15, SCH A 215

Ultrafast Electron Transfer in Photoexcited Fullerene-Derivatives — •Mohamed E. Madjet, Adrian Dominguez-Castro, Fulu Zheng, and Thomas Frauenheim — Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany

Fullerene derivatives continue to attract a lot of interest both experimentally and theoretically. They have been known to be excellent electron acceptors due to their interesting ground and excited state properties. The chemical functionalization of fullerenes makes possible to synthesize and develop new compounds. These derivatives are used as building blocks for molecular complexes and devices with potential applications in solar cells, sensing and in biomedical applications. Using non-adiabatic molecular dynamics simulations combined with time-dependent density functional theory [1-3], we study the photoinduced electron dynamics and charge transfer processes in some fullerene derivatives upon a selective and localized excitation on the donor molecule. Results on hot electron dynamics, charge transfer and nonradiative recombination processes will be presented, discussed, and compared to the experimental results in [4].

References

[1] Madjet et al, PRL 126, 183002(2021) [2] Smith, Shakiba and Akimov, J.Chem. Theory Comp. 17, 678 (2021). [3] Shakiba, Stippel and Akimov, J. Chem. Theory Comp., in print (2022) [4] Julio R. Pinzo et al, J. Am. Chem. Soc. 131, 7727 (2009)