Robot-Based High-Throughput Screening of Antisolvents for Lead Halide Perovskites

Gu E, Tang X, Langner S, Duchstein P, Zhao Y, Levchuk I, Kalancha V, Stubhan T, Hauch J, Egelhaaf HJ, Zahn D, Osvet A, Brabec C (2020)

Publication Type: Journal article

Publication year: 2020


Book Volume: 4

Pages Range: 1806-1822

Journal Issue: 8

DOI: 10.1016/j.joule.2020.06.013


Solution-based processing of photovoltaic materials has important advantages, including lower overall costs and easier upscaling of fabrication, where the solvents play an essential role. Antisolvent crystallization technique is often applied to achieve high-quality perovskite materials. However, the basic chemistry of the solvent-antisolvent crystallization is still not well understood. Besides, common antisolvents are toxic, and their number is limited. In this work, a novel robot-based method was used to screen the efficient antisolvents for different solvent-perovskite systems. 336 combinations of perovskite-solvent-antisolvent could be prepared and characterized by the integrated robotic platform in 2 days. In addition, we provided a detailed working mechanism of the solvent-antisolvent crystallization approach. Furthermore, hundreds of potential antisolvents were proposed based on high-throughput screening and simulation. Verification tests match well with theory, and all reported antisolvents used for photovoltaic device optimizations are within our predicted range of the Hansen space, indicating that the predictions are reliable. In terms of solution-processed lead halide perovskite optoelectrical materials, suitable antisolvent is essential for the crystallization and properties of final products. Conventional experiments of antisolvent selections are based on the manual time-consuming trial-error methods, which cannot meet today's increasing demands. In this work, a robot-based method was used to screen the antisolvents for different solvent-perovskite systems in a high-throughput manner to study the influence of interactions among the solvent molecules, cations, metal-halides, and antisolvents, to build an informative database, and to reveal the working mechanism and selection criteria of antisolvents. Besides, simulations based on the screening results provide hundreds of potential antisolvents. Corresponding verification tests evidenced that our predictions are reliable and vital for designing future efficient mixed solvent systems for the fabrication of perovskite optoelectrical materials. A robotic platform is adopted to conduct a comprehensive solvent engineering for making lead halide perovskites in a high-throughput manner. Deeper insights into the working mechanisms and selection criteria of antisolvents are investigated and summarized. In addition, a reliable antisolvent database is established, and verification tests match well with the theory. Furthermore, our work provides significant guidance for designing functional and environment-friendly mixed solvent systems to fabricate high-quality perovskite materials or devices.

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Gu, E., Tang, X., Langner, S., Duchstein, P., Zhao, Y., Levchuk, I.,... Brabec, C. (2020). Robot-Based High-Throughput Screening of Antisolvents for Lead Halide Perovskites. Joule, 4(8), 1806-1822.


Gu, Ening, et al. "Robot-Based High-Throughput Screening of Antisolvents for Lead Halide Perovskites." Joule 4.8 (2020): 1806-1822.

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