Investigation of Opto-Electronic and Thermoelectric Characteristics of Halide Perovskite CdLiCl3 for Energy Conversion Applications at Different Pressure

The physical properties of CdLiCl₃ halides have been investigated for potential energy renewable applications by subjecting it to pressures up to 8 GPa based on DFT using Wien2k. The PBE_sol-GGA method was employed to calculate the lattice constant of CdLiCl₃ and the result is quite consistent with the existing measurement. Our findings confirmed the mechanical, thermodynamic and structural stability of the cubic phase through criteria such as Born mechanical stability, formation energy and phonon dispersion plot. Additionally, the assessment of ductile strength has been determined using critical limit of Pugh ratio (> 1.75) and Poisson’s ratio (> 0.26). A varying pressure range spanning from 0GPa to 8GPa was systematically investigated with an increment of 2 GPa to analyze the impact of pressure on band structure. A reduction in band gap from 1.60 eV to 15.2 eV has been observed in CdLiCl₃ halides when 0 to 8 GPa pressure was applied. This reduction in bandgap affects the various optical parameters including absorption, refraction, reflection and optical loss factor. Moreover, comprehensive analysis on thermoelectric features has been taken into account, encompassing the assessment of electrical and thermal conductivities, Seebeck coefficient and power factor. Notably, the material exhibited a minimal reflection alongside maxima absorption within the visible spectrum range and observed thermoelectric features, signifying its crucial importance in energy-harvesting devices.