Generative Design and Experimental Validation of Non-Fullerene Acceptors for Photovoltaics

Balamurugan Ramalingam, Jin Da Tan, Vijila Chellappan, Kedar Hippalgaonkar, Laurent Dillard, Casey Galvin, Nipun Kumar Gupta, Saif A. Khan

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: Non-fullerene acceptors, Power conversion efficiency, Organic photovoltaics, Organic synthesis, Generative design, Experimental validation

TL;DR: An integrated ML-driven pipeline for non-fullerene acceptor discovery in OPVs combines generative design, predictive models, and expert-guided synthesis. Seven DPP-based candidates were identified with predicted PCEs up to 11.8%

Confirmation Of Submission Requirements: I submit a previously published paper. It was published in an archival peer–reviewed venue on or after September 1st 2025, I specify the DOI in the field below, and I submit the camera-ready version of the paper.

DOI: https://doi.org/10.1021/acsenergylett.4c02086

Submission Number: 242