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

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Generative Design and Experimental Validation of Non-Fullerene Acceptors for Photovoltaics
Title:
Generative Design and Experimental Validation of Non-Fullerene Acceptors for Photovoltaics
Journal Title:
ACS Energy Letters
Publication Date:
03 October 2024
Citation:
Tan, J. D., Ramalingam, B., Chellappan, V., Gupta, N. K., Dillard, L., Khan, S. A., Galvin, C., & Hippalgaonkar, K. (2024). Generative Design and Experimental Validation of Non-Fullerene Acceptors for Photovoltaics. ACS Energy Letters, 5240–5250. https://doi.org/10.1021/acsenergylett.4c02086
Abstract:
The utilization of non-fullerene acceptors (NFA) in organic photovoltaic (OPV) devices offers advantages over fullerene-based acceptors, including lower costs and improved light absorption. Despite advances in small molecule generative design, experimental validation frameworks are often lacking. This study introduces a comprehensive pipeline for generating, virtual screening, and synthesizing potential NFAs for high-efficiency OPVs, integrating generative and predictive ML models with expert knowledge. Iterative refinement ensured the synthetic feasibility of the generated molecules, using the diketopyrrolopyrrole (DPP) core motif to manually generate NFA candidates meeting stringent synthetic criteria. These candidates were virtually screened using a predictive ML model based on power conversion efficiency (PCE) calculations from the modified Scharber model (PCEMS). We successfully synthesized seven NFA candidates, each requiring three or fewer steps. Experimental HOMO and LUMO measurements yielded calculated PCEMS values from 6.7% to 11.8%. This study demonstrates an effective pipeline for discovering OPV NFA candidates by integrating generative and predictive ML models.
License type:
Publisher Copyright
Funding Info:
This research / project is supported by the A*STAR - AME Programmatic Fund - Materials Generative Design and Testing Framework (MAT-GDT) Program
Grant Reference no. : M24N4b0034

This research / project is supported by the National Research Foundation, Singapore - Competitive Research Programme
Grant Reference no. : NRF-CRP25-2020-0002
Description:
This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Energy Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see 10.1021/acsenergylett.4c02086.
ISSN:
2380-8195
2380-8195
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