Room-Temperature Synthesis of Lead-Free Copper(I)-Antimony(III)-Based Double Perovskite Nanocrystals

Shizhe Wang^a, Dan Han^a, Clément Maheu^b, Zehua Xu^a, Alexander Biewald^a, Hannah Illner^a, Rik Hooijer^a, Thomas Mayer^b, Achim Hartschuh^a, Hubert Ebert^a, Thomas Bein^a

^aDepartment of Chemistry and Center for NanoScience (CeNS), University of Munich (LMU), Butenandtstrasse 5-13, D-81377 Munich, Germany

^bSurface Science Laboratory, Department of Materials and Earth Sciences, Technical University of Darmstadt, Otto-Berndt-Strasse 3, 64287 Darmstadt, Germany

Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Spring 2024 Conference (MATSUS24)

#NextGenSolar - Innovations beyond ABX3 perovskites: Materials development, Photophysics, and Devices

Barcelona, Spain, 2024 March 4th - 8th

Organizers: Silvia Motti and Marcello Righetto

Oral, Shizhe Wang, presentation 150
DOI: https://doi.org/10.29363/nanoge.matsus.2024.150
Publication date: 18th December 2023

In the field of perovskite solar cells, explorations of new lead-free all-inorganic perovskite materials are of great interest to address the instability and toxicity issues of lead-based hybrid perovskites. Recently, copper-antimony-based double perovskite materials have been reported with ideal band gaps, which possess great potential as absorbers for photovoltaic applications.^1-2 Here, we synthesize Cs₂CuSbCl₆ double perovskite nanocrystals (DPNCs) at ambient conditions by a facile and fast synthesis method, namely, a modified ligand-assisted reprecipitation (LARP) method. We choose methanol as solvent for precursor salts as it is less toxic and easily removed in contrast to widely-used dimethylformamide. Our computational structure search shows that the Cs₂CuSbCl₆ structure containing alternating [CuCl₆]^5- and [SbCl₆]^3- octahedral units is a metastable phase that is 30 meV/atom higher in energy compared to the ground state structure with [CuCl₃]^2- and [SbCl₆]^3- polyhedra. However, this metastable Cs₂CuSbCl₆ double perovskite structure can be stabilized through the solution-based nanocrystal synthesis. Using an anion-exchange method, Cs₂CuSbBr₆ DPNCs are obtained for the first time, featuring a narrow band gap of 0.9 eV. Finally, taking advantage of the solution processability of DPNCs, smooth and dense Cs₂CuSbCl₆ and Cs₂CuSbBr₆ DPNC films are successfully fabricated.

References:

[1] Zhou, W.; Han, P.; Zhang, X.; Zheng, D.; Yang, S.; Yang, Y.; Luo, C.; Yang, B.; Hong, F.; Wei, D.; Lu, R.; Han, K., Lead-Free Small-Bandgap Cs2CuSbCl6 Double Perovskite Nanocrystals. J. Phys. Chem. Lett. 2020, 11 (15), 6463-6467.

[2] Cai, T.; Shi, W. W.; Hwang, S.; Kobbekaduwa, K.; Nagaoka, Y.; Yang, H. J.; Hills-Kimball, K.; Zhu, H.; Wang, J. Y.; Wang, Z. G.; Liu, Y. Z.; Su, D.; Gao, J. B.; Chen, O., Lead-Free Cs4CuSb2Cl12 Layered Double Perovskite Nanocrystals. J. Am. Chem. Soc. 2020, 142 (27), 11927-11936.

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