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yexuqing木虫之王 (文学泰斗)
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逆向设计工作流程发现适合钙钛矿太阳能电池的空穴传输材料
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Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells 逆向设计工作流程发现适合钙钛矿太阳能电池的空穴传输材料 ▲ 作者：JIANCHANG WU, LUCA TORRESI, MANMAN HU, PATRICK REISER, JIYUN ZHANG, JUAN S. ROCHA-ORTIZ, ET AL. ▲ 链接：https://www.science.org/doi/10.1126/science.ads0901 ▲摘要：为高度复杂的特定光电器件定制有机分子的逆向设计具有巨大潜力，但尚未实现。当前模型依赖于通常不存在于专业研究领域的大型数据集。 研究组展示了一个闭环工作流程，将有机半导体高通量合成来创建大型数据集与贝叶斯优化相结合，以发现契合太阳能电池应用特性的新型空穴传输材料。预测模型基于分子描述符，使人们能够将这些材料的结构与其性能联系起来。 研究组从最少的建议中确定了一系列高性能分子，并在钙钛矿太阳能电池中实现了高达26.2%（经认证为25.9%）的功率转换效率。 ▲ 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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