Regensburg 2025 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.68: Poster
Monday, March 17, 2025, 18:30–20:30, P1
High-entropy alloy pre-screening for lead-free halide double perovskites from material databases — •Marina S. Günthert1,2, Bernd Meyer1, and Christoph J. Brabec2 — 1Interdisciplinary Center for Molecular Materials and Computer Chemistry Center, FAU Erlangen-Nürnberg — 2Materials for Electronics and Energy Technology (i-MEET), FAU Erlangen-Nürnberg
Over the last decade, lead-free halide double perovskites with composition A2BB′X6 have emerged as an interesting class of materials for optoelectronics. Furthermore, it was suggested to introduce different ion ratios on each of the double perovskite sublattices, leading to a vast space of possible compositions.
Two criteria are applied to have a first fast filtering approach to reduce the number of combinations. First, the search is limited to non-toxic and non-f elements for a green chemistry approach. Second, we estimate the thermodynamic stability of the compounds by using a criteria recently proposed by Muzzillo et al. [1], which focuses on the entropy stabilization by using several elements on each sublattice. This method can be easily adjusted for halide double perovskites. We applied it first to the Materials Project database but it can also be extended to other databases such as NOMAD and OQMD. In the end, this pre-screening gives an idea, which elements on the different sublattices of the double perovskite are worth further exploration.
[1] C.P. Muzzillo, C.V. Ciobanu, D.T. Moore, High-entropy alloy screening for
halide perovskites, Mater. Horiz. 11 (2024) 3662-3694
Keywords: halide perovskites; high entropy alloy; lead-free