Rethinking tolerance factor analysis for chalcogenide perovskites

作者：Jonathan W. Turnley, Shubhanshu Agarwal, Rakesh Agrawal · 发表于：Materials Horizons · 年份：2024 · DOI：10.1039/d4mh00689e · 被引用次数：38 · 研究领域：Crystal Structures and Properties、Solid-state spectroscopy and crystallography、Customer Service Quality and Loyalty

Tolerance factor analysis has been widely used to predict suitable compositions for oxide and halide perovskites. However, in the case of the emerging chalcogenide perovskites, the predictions from the tolerance factor have failed to align with experimental observations. In this work, we reconsider how tolerance factor is being applied, specifically adjusting for the effect of increased covalency of bonding on the ionic radii. Further, we propose a series of screening steps based on the octahedral factor, tolerance factor, and electronegativity difference to better predict the formation of sulfide perovskites.