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Coordination engineering with crown ethers for perovskite precursor stabilization and defect passivation

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Xian,  L. D.
Songshan Lake Materials Laboratory, Dongguan;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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Citation

Zhang, Z., Yang, Y., Huang, Z., Xu, Q., Zhu, S., Li, M., et al. (2024). Coordination engineering with crown ethers for perovskite precursor stabilization and defect passivation. Energy & Environmental Science, 17(19), 7182-7192. doi:10.1039/d4ee02124j.


Cite as: https://hdl.handle.net/21.11116/0000-000F-CCF3-9
Abstract
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.