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

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Title: Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells.
Authors: Jianchang Wu, Torresi, Luca, ManMan Hu, Reiser, Patrick, Jiyun Zhang, Rocha-Ortiz, Juan S., Luyao Wang, Zhiqiang Xie, Kaicheng Zhang, Byung-wook Park, Barabash, Anastasia, Yicheng Zhao, Junsheng Luo, Yunuo Wang, Lüer, Larry, Lin-Long Deng, Hauch, Jens A., Guldi, Dirk M., Pérez-Ojeda, M. Eugenia, Sang Il Seok
Source: Science (pre-March 2025). 12/13/2024, Vol. 386 Issue 6727, p1256-1264. 9p.
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. [ABSTRACT FROM AUTHOR]
Copyright of Science (pre-March 2025) is the property of American Association for the Advancement of Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Psychology and Behavioral Sciences Collection
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  Data: Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells.
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  Data: <searchLink fieldCode="AR" term="%22Jianchang+Wu%22">Jianchang Wu</searchLink><br /><searchLink fieldCode="AR" term="%22Torresi%2C+Luca%22">Torresi, Luca</searchLink><br /><searchLink fieldCode="AR" term="%22ManMan+Hu%22">ManMan Hu</searchLink><br /><searchLink fieldCode="AR" term="%22Reiser%2C+Patrick%22">Reiser, Patrick</searchLink><br /><searchLink fieldCode="AR" term="%22Jiyun+Zhang%22">Jiyun Zhang</searchLink><br /><searchLink fieldCode="AR" term="%22Rocha-Ortiz%2C+Juan+S%2E%22">Rocha-Ortiz, Juan S.</searchLink><br /><searchLink fieldCode="AR" term="%22Luyao+Wang%22">Luyao Wang</searchLink><br /><searchLink fieldCode="AR" term="%22Zhiqiang+Xie%22">Zhiqiang Xie</searchLink><br /><searchLink fieldCode="AR" term="%22Kaicheng+Zhang%22">Kaicheng Zhang</searchLink><br /><searchLink fieldCode="AR" term="%22Byung-wook+Park%22">Byung-wook Park</searchLink><br /><searchLink fieldCode="AR" term="%22Barabash%2C+Anastasia%22">Barabash, Anastasia</searchLink><br /><searchLink fieldCode="AR" term="%22Yicheng+Zhao%22">Yicheng Zhao</searchLink><br /><searchLink fieldCode="AR" term="%22Junsheng+Luo%22">Junsheng Luo</searchLink><br /><searchLink fieldCode="AR" term="%22Yunuo+Wang%22">Yunuo Wang</searchLink><br /><searchLink fieldCode="AR" term="%22Lüer%2C+Larry%22">Lüer, Larry</searchLink><br /><searchLink fieldCode="AR" term="%22Lin-Long+Deng%22">Lin-Long Deng</searchLink><br /><searchLink fieldCode="AR" term="%22Hauch%2C+Jens+A%2E%22">Hauch, Jens A.</searchLink><br /><searchLink fieldCode="AR" term="%22Guldi%2C+Dirk+M%2E%22">Guldi, Dirk M.</searchLink><br /><searchLink fieldCode="AR" term="%22Pérez-Ojeda%2C+M%2E+Eugenia%22">Pérez-Ojeda, M. Eugenia</searchLink><br /><searchLink fieldCode="AR" term="%22Sang+Il+Seok%22">Sang Il Seok</searchLink>
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  Data: <searchLink fieldCode="JN" term="%22Science+%28pre-March+2025%29%22">Science (pre-March 2025)</searchLink>. 12/13/2024, Vol. 386 Issue 6727, p1256-1264. 9p.
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  Data: 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. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Science (pre-March 2025) is the property of American Association for the Advancement of Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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