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The work carried out first-principles calculations within the framework ofdensity functional theory to study the structural stability of the CsSnI3compound and the influence of phase transitions on their electronic and opticalproperties. Using the GGA and SCAN functionals, the relaxed structures of theCsSnI3 phases were obtained and their geometric characteristics were assessed.Using the Phonopy code based on VASP, calculations of phonon and thermodynamicproperties were performed, and the temperatures of phase transitions of CsSnI3were determined. Electronic properties and Fermi level shifts as a result ofphase transformations of CsSnI3 were assessed using the HSE06 functional andmachine learning prediction. The values of the complex dielectric constant andthe refractive index of all phases of the CsSnI3 were determined.

The Effect of Structural Phase Changes on Fermi Level Shifts and Optoelectronic Properties of Lead-Free CsSnI3 Perovskites