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Strain-Tunable Electronic and Optical Properties of KSnI3 Perovskite Polymorphs: From Structural Stability to
Aynur Ayvalik1, Kadir Can Dogan2, Zebih Cetin3
1Department of Material Science and Engineering, The Graduate School of Natural and Applied Sciences, Ege University, 35100 Izmir, Turkey.
ACS Omega
|May 18, 2026
Summary
This study explores how crystal symmetry and strain tune optoelectronic properties in lead-free KSnI3 perovskites. Stable phases show tunable absorption, with potential for optical coatings and advanced electronic applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Lead-free KSnI3 perovskites offer a sustainable alternative for optoelectronic devices.
- Understanding the interplay between crystal structure, symmetry, and strain is crucial for material property tuning.
Purpose of the Study:
- To establish a comprehensive framework linking structure, properties, and strain in KSnI3 perovskites.
- To investigate how crystal symmetry and mechanical deformation influence the electronic and optical characteristics of KSnI3 polymorphs.
Main Methods:
- Systematic first-principles calculations were employed to analyze KSnI3 polymorphs.
- Stability (dynamic, thermal, mechanical) of different phases was rigorously assessed.
- Electronic band structures and optical absorption spectra were computed.
Main Results:
- Orthorhombic (Pnma-1, Pnma-2) and monoclinic (P21/m) KSnI3 phases are stable; tetragonal phases are unstable.
- Stable phases exhibit tunable, polarization-dependent absorption, with Pnma-2 showing broadband response.
- The P21/m phase demonstrates high absorption and reflectivity, suitable for optical coatings.
Conclusions:
- KSnI3 is a versatile lead-free perovskite platform for optoelectronics.
- Crystal symmetry and applied strain are key design parameters for optimizing KSnI3 optoelectronic properties.
- This work provides a foundation for designing KSnI3-based devices with tailored functionalities.
