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

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December 13, 2024
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Research Abstract & Technology Focus

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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This literature focuses on: 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 r...

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Yes, highly correlated activity was mapped. An entry titled 'Improved charge extraction in inverted perovskite solar cells with dual-site-binding ligands' discusses this: Inverted (pin) perovskite solar cells (PSCs) afford improved operating stability in comparison to their nip counterparts but have lagged in power c...

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Yes, highly correlated activity was mapped. An entry titled 'Intrinsic defect compensation in the space charge region enables cadmium-free kesterite solar cells to achieve 13.9% certified efficiency' discusses this: Energy Environ. Sci., 2026, Advance ArticleDOI: 10.1039/D6EE00550K, PaperYonggang Zhao, Shuo Chen, Jiangjian Shi, Shurong Wang, Jia Yang, Zhenghua ...

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