Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells

• 成果类型: Article
• 署名作者: Wu, Jianchang; Torresi, Luca; Hu, Manman; Reiser, Patrick; Zhang, Jiyun; Rocha-Ortiz, Juan S.; Wang, Luyao; Xie, Zhiqiang; Zhang, Kaicheng; Park, Byung-wook; Barabash, Anastasia; Zhao, Yicheng; Luo, Junsheng; Wang, Yunuo; Lueer, Larry; Deng, Lin-Long; Hauch, Jens A.; Guldi, Dirk M.; Perez-Ojeda, M. Eugenia; Seok, Sang Il; Friederich, Pascal; Brabec, Christoph J.
• 署名单位: University of Erlangen Nuremberg; Helmholtz Association; Karlsruhe Institute of Technology; Helmholtz Association; Karlsruhe Institute of Technology; Ulsan National Institute of Science & Technology (UNIST); Xiamen University; University of Electronic Science & Technology of China; University of Erlangen Nuremberg; University of Erlangen Nuremberg; University of Groningen
• 刊物名称: SCIENCE
• ISSN/ISSBN: 0036-10553
• DOI: 10.1126/science.ads0901
• 发表日期: 2024-12-01
• 页码: 1256-1264
• 关键词: spiro-ometad; efficient; platform

摘要

The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential but has not yet been realized. Current models rely on large data sets that generally do not exist for specialized research fields. We demonstrate a closed-loop workflow that combines high-throughput synthesis of organic semiconductors to create large datasets and Bayesian optimization to discover new hole-transporting materials with tailored properties for solar cell applications. The predictive models were based on molecular descriptors that allowed us to link the structure of these materials to their performance. A series of high-performance molecules were identified from minimal suggestions and achieved up to 26.2% (certified 25.9%) power conversion efficiency in perovskite solar cells.