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Discovering one molecule out of a million: inverse design of molecular hole transporting semiconductors tailored for perovskite solar cells

Authors :
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
Lüer, Larry
Deng, Lin-Long
Hauch, Jens A.
Seok, Sang Il
Friederich, Pascal
Brabec, Christoph J.
Publication Year :
2024

Abstract

The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential, but has not yet been realized1,2. The complexity and literally infinite diversity of conjugated molecular structures present both, an unprecedented opportunity for technological breakthroughs as well as an unseen optimization challenge. Current models rely on big data which do not exist for specialized research films. However, a hybrid computational and high throughput experimental screening workflow allowed us to train predictive models with as little as 149 molecules. We demonstrate a unique closed-loop workflow combining high throughput synthesis and Bayesian optimization that discovers new hole transporting materials with tailored properties for solar cell applications. A series of high-performance molecules were identified from minimal suggestions, achieving up to 26.23% (certified 25.88%) power conversion efficiency in perovskite solar cells. Our work paves the way for rapid, informed discovery in vast molecular libraries, revolutionizing material selection for complex devices. We believe that our approach can be generalized to other emerging fields and indeed accelerate the development of optoelectronic semiconductor devices in general.<br />Comment: 21 pages, 5 figures

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2407.00729
Document Type :
Working Paper