Schedule Logo
Poster Session

Poster Session I (4pm-6pm CDT)

4:00 pm – 6:00 pm, Tuesday June 4 Session D00
Topics:
PrevNext

Ultrafast nonadiabatic relaxation of photoexcited phenyl-C61 butyric acid methyl ester molecule

Poster 38
Presenter: Ruma De (Northwest Missouri State University)
Authors: Matthew Wholey (Northwest Missouri State University), Joan Jimenez (Northwest Missouri State University), Himadri Chakraborty (Northwest Missouri State University), Mohamed Madjet (Northwest Missouri State University)

Highly efficient polymer-fullerene based OPV devices employ polymer functionalized fullerenes P-Cn, such as phenyl-C61 butyric acid methyl ester (PCBM), as electron acceptors [1]. In general, the success of functional fullerenes as acceptors, electron selective layers, and morphology stabilizers of bulk heterojunction polymer solar cells is now established [2]. This high degree of versatility in P-Cn functionality in OPV makes a fundamental understanding of its hot carrier relaxation dynamics an essential test case to probe the process. In this work, we use an approach of electron-phonon coupled nonadiabatic molecular dynamics (NAMD) [3] to simulate the relaxation of a photoexcited PCBM molecule. The methodology relies on a combination of the fewest-switches surface hopping approach and Kohn−Sham single-particle description in density functional theory (DFT) using Libra software [4]. Comparisons with the results from pristine C60 will be made at various stages to capture the effects of polymer functionalization on the 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 et al, Phys. Rev. Lett. 126, 183002, (2021).

[4] 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 [1,2,3,4], which is supported by the National Science Foundation Award No. 1836650:[1] Pordes, R. et al, (2007). The open science grid. J. Phys. Conf. Ser., 78, 012057. https://doi.org/10.1088/1742-6596/78/1/012057.[2] Sfiligoi, I. et al, (2009). The pilot way to grid resources using glideinWMS. 2009 WRI World Congress on Computer Science and Information Engineering, 2, 428–432. https://doi.org/10.1109/CSIE.2009.950.[3] OSG. (2015). Open Science Data Federation. OSG. https://doi.org/10.21231/0KVZ-VE57[4] PATh Facility. (2022). https://doi.org/10.21231/k4r7-s230

POSTERS (157)