Generative Design and Experimental Validation of Non-Fullerene Acceptors for Photovoltaics
Source abstract
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 (PCE MS ). We successfully synthesized seven NFA candidates, each requiring three or fewer steps. Experimental HOMO and LUMO measurements yielded calculated PCE MS 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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Organic Electronics and Photovoltaics · solar cell performance optimization · Semiconductor materials and interfaces
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Institute of Materials Research and Engineering (IMRE), Agency for Science Technology and Research (A*STAR), 2 Fusionopolis Way, Singapore 138634, Republic of Singapore
Integrative Sciences and Engineering Programme, National University of Singapore Graduate School, 21 Lower Kent Ridge Road, Singapore 119077, Republic of Singapore
Institute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore
Institute for Functional Intelligent Materials, National University of Singapore, 4 Science Drive 2, Singapore 117544, Republic of Singapore
Elix, Inc., 8-34 Yonbancho, Chiyoda-ku, Tokyo, Japan 102-008
Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117585, Republic of Singapore
Department of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Republic of Singapore
Funding
Institute of Materials Research and Engineering
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