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

Wu J, Torresi L, Hu M, Reiser P, Zhang J, Rocha-Ortiz JS, Wang L, Xie Z, Zhang K, Park BW, Barabash A, Zhao Y, Luo J, Wang Y, Lüer L, Deng LL, Hauch J, Guldi DM, Perez-Ojeda Rodriguez ME, Seok SI, Friederich P, Brabec C (2024)

Publication Type: Journal article

Publication year: 2024

Journal

Science American Association for the Advancement of Science

Book Volume: 386

Pages Range: 1256-1264

Issue: 6727

Journal Issue: 6727

DOI: 10.1126/science.ads0901

Abstract

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.

Authors with CRIS profile

Jiyun Zhang Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Zhiqiang Xie Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Kaicheng Zhang Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Anastasia Barabash Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Yicheng Zhao Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Junsheng Luo Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Larry Lüer Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Jens Hauch Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET) Dirk Michael Guldi Lehrstuhl für Physikalische Chemie I Maria Eugenia Perez-Ojeda Rodriguez Lehrstuhl für Organische Chemie II Christoph Brabec Institute Materials for Electronics and Energy Technology (i-MEET) (i-MEET)

Involved external institutions

Ulsan National Institute of Science and Technology (UNIST) / 울산과학기술원 KR Korea, Republic of (KR) Xiamen University CN China (CN) Karlsruhe Institute of Technology (KIT) DE Germany (DE) Helmholtz-Institut Erlangen-Nürnberg für Erneuerbare Energien (HI-ERN) DE Germany (DE)

How to cite

APA:

Wu, J., Torresi, L., Hu, M., Reiser, P., Zhang, J., Rocha-Ortiz, J.S.,... Brabec, C. (2024). Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells. Science, 386(6727), 1256-1264. https://doi.org/10.1126/science.ads0901

MLA:

Wu, Jianchang, et al. "Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells." Science 386.6727 (2024): 1256-1264.

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