Discovering and optimizing multicomponent organic semiconductors is typically a laborious process. This research reports the accelerated discovery of molecular nanojunction photocatalysts using a combinatorial donor-acceptor molecular library and high-throughput automated screening, followed by scaled-up flow synthesis. The optimized nanojunction MTPA-CA:CNP147 shows a sacrificial hydrogen evolution rate of 330.3 mmol h⁻¹ g⁻¹ and an external quantum efficiency of 80.3% at 350 nm, among the highest reported for organic photocatalysts. A one-dimensional nanofibre architecture is identified, promoting efficient charge separation. Analysis reveals that moderate binding energy between donor and acceptor molecules is crucial for efficient nanojunction formation.

Weiwei Zhang, Miaojie Yu, Tao Liu, Muyu Cong, Xueyan Liu, Haofan Yang, Yang Bai, Qiang Zhu, Shuo Zhang, Hongxu Gu, Xiaofeng Wu, Zhiyun Zhang, Yongzhen Wu, He Tian, Xiaobo Li, Wei-Hong Zhu, Andrew I. Cooper