Molecular design of organic photovoltaic donors and non-fullerene acceptors: a combined machine learning and genetic algorithm approach

作者：Rui Cao, Cai‐Rong Zhang, Xiaomeng Liu, Ji-Jun Gong, Meiling Zhang, Zi‐Jiang Liu, Youzhi Wu, Hong-Shan Chen · 发表于：Journal of Materials Chemistry C · 年份：2025 · DOI：10.1039/d5tc02014j · 被引用次数：12 · 研究领域：Organic Electronics and Photovoltaics、Conducting polymers and applications、Machine Learning in Materials Science

A 480-pair donor–acceptor database with 43 descriptors predicted photovoltaic parameters via random forest. Novel pairs via genetic algorithm achieved 16.85% efficiency, offering an efficient method for organic solar cells and molecular design.