Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells
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
- Christoph Josef Brabec (ORCID: https://orcid.org/0000-0002-9440-0253)
- Byung‐wook Park (ORCID: https://orcid.org/0000-0001-6135-2868)
- Juan S. Rocha‐Ortiz (ORCID: https://orcid.org/0000-0002-5022-9562)
- Larry Lüer (ORCID: https://orcid.org/0000-0001-9952-4207)
- Yicheng Zhao (ORCID: https://orcid.org/0000-0002-8248-7021)
- Sang Il Seok (ORCID: https://orcid.org/0000-0001-9976-6628)
- Kaicheng Zhang (ORCID: https://orcid.org/0000-0003-3468-3543)
- Dirk M. Guldi (ORCID: https://orcid.org/0000-0002-3960-1765)
- M. Eugenia Pérez‐Ojeda (ORCID: https://orcid.org/0000-0001-7060-0763)
- Anastasia Barabash (ORCID: https://orcid.org/0000-0003-1732-1233)
- Patrick Reiser (ORCID: https://orcid.org/0000-0002-7052-696X)
- Luyao Wang (ORCID: https://orcid.org/0000-0003-0917-1749)
- Pascal Friederich (ORCID: https://orcid.org/0000-0003-4465-1465)
- Jianchang Wu (ORCID: https://orcid.org/0000-0002-7087-2205)
- Luca Torresi (ORCID: https://orcid.org/0000-0003-2205-6753)
- Jiyun Zhang (ORCID: https://orcid.org/0000-0001-6939-4771)
- Jens Hauch (ORCID: https://orcid.org/0000-0003-4384-2112)
- Lin‐Long Deng (ORCID: https://orcid.org/0000-0002-8588-1825)
- Yunuo Wang (ORCID: https://orcid.org/0000-0001-6832-8510)
- Junsheng Luo (ORCID: https://orcid.org/0000-0001-9068-7819)
- Zhiqiang Xie (ORCID: https://orcid.org/0000-0002-1844-5775)
- Manli Hu (ORCID: https://orcid.org/0000-0003-2033-0157)
Institutions
- Karlsruhe Institute of Technology (DE)
- University of Electronic Science and Technology of China (CN)
- University of Groningen (NL)
- Friedrich-Alexander-Universität Erlangen-Nürnberg (DE)
- Xiamen University (CN)
- International Council on Mining and Metals (GB)
- Helmholtz Institute Erlangen-Nürnberg (DE)
- National Engineering Research Center of Electromagnetic Radiation Control Materials (CN)
- Collaborative Innovation Center of Chemistry for Energy Materials (CN)
- Ulsan National Institute of Science and Technology (KR)
Publication Details
- Journal
- Science
- Published
- 2024-12-12
- DOI
- https://doi.org/10.1126/science.ads0901
- Citations
- 135
- Primary Topic
- Perovskite Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 28.17