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Poster Session

Poster Session II

4:00 pm – 6:00 pm, Wednesday June 18 Session H00 Oregon Convention Center, Exhibit Hall E
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Effects of functionalization on ultrafast nonadiabatic dynamics of photoexcited electrons in PC61BM molecule

Poster 39
Presenter: Himadri S Chakraborty (Northwest Missouri State University)
Authors: Matthew Wholey (Northwest Missouri State University), Joan Jimenez (Northwest Missouri State University), Ruma De (Northwest Missouri State University), Esam Ali (Northwest Missouri State University), Mohamed Madjet (Northwest Missouri State University)

Polymer functionalized fullerenes, such as phenyl-C61 butyric acid methyl ester (PC61BM), are potential electron acceptors in fullerene-based photovoltaic devices [1,2]. In general, down the relaxation path, the photoexcited electron can intermittently relocate among the fullerene, ester and phenyl sub-structure regions of the molecule. This may weaken the non-adiabatic coupling between excited orbitals to significantly delay the relaxation time by reducing dynamical inter-orbital transition rates. As a result, the electron will stay “hot” for a longer time increasing chances of dissociation benefitting the carrier collection efficiency. In this research, we use electron-phonon coupled nonadiabatic molecular dynamics [3,4] to simulate the relaxation of a photoexcited PC61BM molecule. The methodology relies on a combination of the single-particle description in density functional theory (DFT) and fewest-switches surface hopping approach, implemented using the Libra software [5]. Comparisons with the results of pristine C60 will capture effects of functionalization on the electron dynamics.

[1] G.J. Hedley et al, Nat. Commun. 4, 2867 (2013).

[2] C.-Z. Li et al, J. Mater. Chem. 22, 4161, (2012).

[3] M.E. Madjet, E. Ali, M. Carignano, O. Vendrell, and H.S. Chakraborty Phys. Rev. Lett. 126, 183002, (2021).

[4] E. Ali, M.E. Madjet, R. De, M.B. Wholey, T. Frauenheim, and H.S. Chakraborty, J. Phys. Chem. A (in review).

[5] M. Shakiba et al, Software Impacts 14 100445 (2022).

Funding acknowledgement

National Science Foundation Grant No. PHY-2110318. BARTIK High-Performance Cluster at Northwest Missouri State University (National Science Foundation Grant No. CNS-1624416). Services provided by the PATh Facility, which is supported by the National Science Foundation Award No. 1836650:

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