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

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV23)

London, United Kingdom, 2023 June 12th - 14th

Organizers: Tracey Clarke, James Durrant and Trystan Watson

Poster, Shizhe Wang, 035
Publication date: 30th March 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.

Acknowledgements:

The authors thank Dr. Steffen Schmidt and Dr. Markus Döblinger for performing the SEM and TEM investigation, respectively. The authors acknowledge the Bavarian research network Solar Technologies go Hybrid (SolTech), the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) Excellence Cluster e-conversion (EXC 2089/1 – 390776260) and the DFG focus program SPP 2196 for funding of projects 423746744 (C.M., T.M.) and 424707803 (S.W., R.H., T.B.). D.H. and H.E. gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding this project by providing computing time on the GCS Supercomputer SuperMUC-NG at Leibniz Supercomputing Centre (www.lrz.de). S.W. acknowledges support from the China Scholarship Council.

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