Halide Double Perovskites (HDPs) are quarternary materials with chemical formula A2BB'X6, which have recently been regaining scientific attention because they show beneficial properties for photovoltaic, X-ray detection, sensing, photocatalysis, and spintronic application.
However, with over 40.000 potential HDP compositions, much of the available landscape remains underexplored. For this, we have generated a database of spin-polarized, hybrid functional (HSE06) DFT electronic structure data, combined with a chemical bonding analysis using LOBSTER (www.cohp.de). This was done for all HDPs with Cesium on the A-site and that are predicted to be stable by Bartel's tolerance factor[1], resulting in a database of quantum-chemical data on >2700 HDP compositions.
The database features some interesting findings, e.g., 134 predicted half-metals and some interesting correlations between the chemical bonding analysis and electronic features of interest. Furthermore, dimensionality reduction (UMAP) is used to visualize the chemical landscape and highlight underlying trends.
Luc Walterbos