Dft-based nano architectonics: Exploring Structural, Mechanical, and optoelectronic properties of halide double perovskites K2ScAgX6 2 ScAgX 6 (X=Cl, = Cl, Br and I)

This report details a computational analysis of the various characteristics of newly developed double perovskites (DPs) K2ScAgX6 2 ScAgX 6 (where X =Br, Cl, and I), with an emphasis on their potential uses in energy storage and solar energy sector. Through the application of Density Functional Theory (DFT); the structural, mechanical and optoelectronic properties of these DPs materials have been investigated. The cubic phase of K2ScAgX6 6 DPs was confirmed, with tolerance factor (tau) values of 0.818, 0.812, and 0.804 for X =Cl, Br and I, respectively. Elastic parameters were used to determine the ductility, anisotropic features and mechanical stability of these materials. The presence of an indirect bandgap (Eg) g ) has been determined via density of states and electronic bandgap computations, yielding values of 2.14 eV for K2ScAgCl6, 2 ScAgCl 6 , 2.05 eV for K2ScAgBr6, 2 ScAgBr 6 , and 1.98 eV for K2ScAgI6 2 ScAgI 6 using the modified Becke-Johnson (mBJ) potential within the Generalized Gradient Approximation (GGA). This research also investigated the absorption of light energy, polarization, optical loss, refractive index across the energy spectral range from 0 to 8 eV. These results indicate that these compounds have significant absorbance and conductivity in the visible and ultraviolet (UV) energy ranges, while remaining transparent to lower-energy photons. This computational study suggest that these complex perovskite materials are highly suitable for energy related applications, and offering significant potential for future experimental investigation.