Issue 24, 2024

Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation

Abstract

A high-throughput screening of lead-free double chloride perovskites Cs2MIMIIICl6 is performed combining combinatorial robot-assisted synthesis with accelerated structural and spectral characterizations. The screening encompasses about 350 elpasolite compounds with broad variations of the MIII site, including combinations of two (Bi + In, Bi + Sb, and In + Sb) and three cations (In + Bi + Sb and Fe + Bi + In). The robot-assisted open-environment synthesis protocol allows the double perovskites with these MIII combinations and Ag+/Na+-occupied MI site to be produced using a general routine in the form of single-phase microcrystalline solid solutions with reliably controlled composition. The high-throughput screening revealed a series of non-additive effects arising from the combination of multiple cations on the MIII site, including a “volcano”-shaped dependence of the photoluminescence quantum yield of Cs2(Ag,Na)(Bi,In)Cl6 elpasolites on Ag/Na and Bi/In ratio and band-bowing effects in the compositional dependences of the bandgaps of perovskites with Bi + Sb, In + Bi + Sb, and Fe + Bi + In combinations. In the latter case, the accelerated screening resulted in the double chloride perovskites with an unusually low indirect bandgap of 1.64 eV.

Graphical abstract: Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation

Supplementary files

Article information

Article type
Paper
Submitted
25 Apr 2024
Accepted
24 May 2024
First published
25 May 2024
This article is Open Access
Creative Commons BY license

J. Mater. Chem. C, 2024,12, 8705-8718

Six metal cations in one double perovskite: exploring complexity of chloride elpasolites by high-throughput experimentation

O. Stroyuk, O. Raievska, M. Daum, J. Hauch and C. J. Brabec, J. Mater. Chem. C, 2024, 12, 8705 DOI: 10.1039/D4TC01693A

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