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Rethinking tolerance factor analysis for chalcogenide perovskites
Jonathan W Turnley1, Shubhanshu Agarwal1, Rakesh Agrawal1
1Davidson School of Chemical Engineering, Purdue University, West Lafayette, Indiana 47907, USA. agrawalr@purdue.edu.
Abstract:
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.
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