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Kinetic Scaling Rules Governing Phase Instability in Perovskite Halides
Biswajit Ball1, Ethan R Cronk2,3, Wenjun Xiang4
1Department of Materials Science and Engineering, University of Central Florida, Orlando, Florida 32816, United States.
Journal of the American Chemical Society
|May 18, 2026
Summary
Perovskite halide instability is driven by ion migration kinetics, not just thermodynamics. New scaling relationships predict decomposition and transition temperatures, enabling the design of stable perovskites for electronics.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Materials Science
Background:
- Perovskite halides (ABX3) are promising for electronics but suffer from thermal instability.
- Current stability metrics neglect ion migration kinetics, hindering understanding of degradation.
Purpose of the Study:
- To establish quantitative links between macroscopic instability temperatures and microscopic ion-migration kinetics in perovskite halides.
- To develop predictive models for perovskite stability based on kinetic factors.
Main Methods:
- First-principles calculations to determine ion migration barriers.
- Experimental validation across various single and double perovskite compositions.
- Development of linear scaling relationships between kinetics and instability temperatures.
Main Results:
- Identified two universal linear scaling relationships connecting instability temperatures to ion migration kinetics.
- Decomposition temperature correlates with the combined A-X and B-X migration barrier 'resistance'.
- Cubic-to-tetragonal transition temperature depends on the differential shift of cation/anion migration barriers along the c-axis.
Conclusions:
- Ion migration kinetics are the dominant factor in perovskite halide phase instability.
- The established relationships accurately predict instability across diverse perovskite chemistries.
- Provides a design principle for engineering intrinsically stable halide perovskites for technological applications.
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