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

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.

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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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