First-principles study to investigate effect of pressure on electronic and optical properties of KCdCl3 for improved solar cells and optoelectronic applications

Metal halide perovskites have risen to lead the solar cell and optoelectronics industries consequently of their superior optoelectronic qualities and lead-free (non-toxic) composition. To enhance its optoelectronic properties at various applied pressures up to 150 GPa by a stage of 50 GPa, the structural, electronic, optical, and elastic characteristics of non-hazardous KCdCl3 perovskite have been inspected here using the first principle simulation through the aid of DFT. When subjected to elevated pressure examined optical nature exhibits greater absorbance in the visible and ultraviolet spectrums compared to its ambient state. Ultimate values of conductivity, dielectric constant, and reflectivity are found to be particularly high in the visible spectrum. According to the pressure influence on band structure, the VB and CB come closer to each other and band gap reduced to 0.67 eV form 1.786 eV. Therefore, the absorptive, conductive, and other optical properties are enhanced as the excited photoelectron readily moves towards the conduction band. According to its structural and elastic properties, KCdCl3 is mechanically stable and ductile and remained unaffected of pressure in the present research. By observing and analyzing the electronic and optical characteristics of the material under applied stress as compared to no pressure, the feasibility of using KCdCl3 in solar cells (PV applications) and optoelectronic appliances is increased. In the future, next-generation ultraviolet photodetectors may make use of this perovskite due to its exceptional absorption in the ultraviolet range.