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Coordination engineering with crown ethers for perovskite precursor stabilization and defect passivation
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2024-08-19 , DOI: 10.1039/d4ee02124j Zhongyang Zhang 1 , Yuxuan Yang 2 , Zijian Huang 3 , Qiaoling Xu 4, 5 , Siyuan Zhu 4, 6 , Minghua Li 7 , Peng Zhao 2 , Hong Cui 2 , Sihan Li 2 , Xi Jin 4 , Xiaoxue Wu 4 , Mingyue Han 4 , Yu Zhang 4 , Ningjiu Zhao 4 , Chao Zou 4 , Qijie Liang 4 , Lede Xian 4, 8 , Jinsong Hu 9 , Cheng Zhu 1 , Yihua Chen 1 , Yang Bai 1 , Yujing Li 1 , Qi Chen 1 , Huanping Zhou 3 , Bao Zhang 2 , Yan Jiang 1
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2024-08-19 , DOI: 10.1039/d4ee02124j Zhongyang Zhang 1 , Yuxuan Yang 2 , Zijian Huang 3 , Qiaoling Xu 4, 5 , Siyuan Zhu 4, 6 , Minghua Li 7 , Peng Zhao 2 , Hong Cui 2 , Sihan Li 2 , Xi Jin 4 , Xiaoxue Wu 4 , Mingyue Han 4 , Yu Zhang 4 , Ningjiu Zhao 4 , Chao Zou 4 , Qijie Liang 4 , Lede Xian 4, 8 , Jinsong Hu 9 , Cheng Zhu 1 , Yihua Chen 1 , Yang Bai 1 , Yujing Li 1 , Qi Chen 1 , Huanping Zhou 3 , Bao Zhang 2 , Yan Jiang 1
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An understanding of coordination chemistry is essential for the development of perovskite photovoltaics. By using a series of structurally similar crown ethers as the model systems, we show that coordination between Lewis base modulators and Pb2+ is simultaneously determined by the enthalpy effect (the electron-donating ability of the host molecule towards Pb2+) and entropy effect (the interaction distance between the host molecule and Pb2+ and the softness of the host molecule). The coordination strength of perovskite precursors is dominated by the entropy effect. The crown ether with a large ring size suppresses the formation of high-order iodoplumbates and harmful by-products such as HI and I3−. The charge transfer ability of perovskite thin films is influenced by both enthalpy and entropy effects. The crown ether with a large ring size and strong electron donation characteristics exhibits the best defect passivation ability. As a result, perovskite precursors with crown ethers can be stable for up to 120 days. Perovskite solar cells demonstrate a power conversion efficiency of 25.60% (certified 25.00%) and an operational T95 lifetime of 1200 hours under 1-sun equivalent illumination. This work provides generally applicable guidance on designing Lewis base modulators via coordination engineering for perovskite precursor stabilization and defect passivation.
中文翻译：
用于钙钛矿前驱体稳定和缺陷钝化的冠醚配位工程
了解配位化学对于钙钛矿光伏发电的发展至关重要。通过使用一系列结构相似的冠醚作为模型体系，我们发现Lewis碱调节剂与Pb 2+之间的配位同时由焓效应（主体分子对Pb 2+的给电子能力）和熵决定效应（主体分子与Pb 2+之间的相互作用距离以及主体分子的柔软度）。钙钛矿前驱体的配位强度主要由熵效应决定。具有大环尺寸的冠醚抑制了高阶碘铅酸盐和有害副产物如HI和I 3 -的形成。钙钛矿薄膜的电荷转移能力受到焓效应和熵效应的影响。环尺寸大、给电子特性强的冠醚表现出最好的缺陷钝化能力。因此，具有冠醚的钙钛矿前体可以稳定长达 120 天。钙钛矿太阳能电池的功率转换效率为 25.60%（认证为 25.00%），在 1 太阳等效光照下的T 95工作寿命为 1200 小时。这项工作为通过配位工程设计路易斯碱调制器以实现钙钛矿前体稳定和缺陷钝化提供了普遍适用的指导。
更新日期：2024-08-19
中文翻译：
用于钙钛矿前驱体稳定和缺陷钝化的冠醚配位工程
了解配位化学对于钙钛矿光伏发电的发展至关重要。通过使用一系列结构相似的冠醚作为模型体系，我们发现Lewis碱调节剂与Pb 2+之间的配位同时由焓效应（主体分子对Pb 2+的给电子能力）和熵决定效应（主体分子与Pb 2+之间的相互作用距离以及主体分子的柔软度）。钙钛矿前驱体的配位强度主要由熵效应决定。具有大环尺寸的冠醚抑制了高阶碘铅酸盐和有害副产物如HI和I 3 -的形成。钙钛矿薄膜的电荷转移能力受到焓效应和熵效应的影响。环尺寸大、给电子特性强的冠醚表现出最好的缺陷钝化能力。因此，具有冠醚的钙钛矿前体可以稳定长达 120 天。钙钛矿太阳能电池的功率转换效率为 25.60%（认证为 25.00%），在 1 太阳等效光照下的T 95工作寿命为 1200 小时。这项工作为通过配位工程设计路易斯碱调制器以实现钙钛矿前体稳定和缺陷钝化提供了普遍适用的指导。
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