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

Abstract

This report details a computational analysis of the various characteristics of newly developed double perovskites (DPs) K2ScAgX6 (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 DPs was confirmed, with tolerance factor (τ) 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) has been determined via density of states and electronic bandgap computations, yielding values of 2.14 eV for K2ScAgCl6, 2.05 eV for K2ScAgBr6, and 1.98 eV for K2ScAgI6 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.