Computational investigations of the structural, optoelectronic, and elastic properties of centrosymmetric ternary chloroperovskites QZnCl3 (Q = Li and Na) compounds for potential energy applications

The basic structural, optical, elastic, and electronic properties are investigated in this research for QZnCl(3) (Q = Li and Na) ternary centrosymmetric chloroperovskites compounds utilizing the DFT approach. The integrated TB-mBJ exchange-correlation potential within the WIEN2K computational simulation package serves for precise outcomes. The structural optimization is done by fitting the Birch-Murnaghan equation of state (EOS) for the primitive unit cell energy versus primitive unit cell volume. The parameters from the optimized fitted curves, Goldsmith's tolerance factor (t(G)), and octahedral coefficient predict the stable cubic structure of QZnCl(3) (Q = Li and Na) centrosymmetric ternary chloroperovskites compounds. The elastic parameters which include cubic elastic constants (ECs), elastic moduli (E), Poisson's ratio (v), anisotropy factor (A), and the Pugh ratio (B/G) investigated through IRelast code display the mechanical stability, ductility, and toughness of interested centrosymmetric compounds. Predicted electronic band structures and densities of states (DOS) display that LiZnCl3 and NaZnCl3 possess an indirect (R-Gamma) band gap of 3.82 eV and of 3.91 eV respectively, confirming that both the materials are wide band gap semiconductors. In optical properties, the spectral curves of several parameters are observed from 0 eV up to 15 eV incident photons energy, and it is revealed that the centrosymmetric chloroperovskites QZnCl(3) (Q = Li and Na) are optically effective at high absorption coefficients (alpha(omega)), optical conductivity (sigma(omega)), optical reflectivity (R(omega)), and energy loss (L(omega)) functions. The potential energy applications can be deemed for these materials, influencing electromagnetic radiation in the ultraviolet (UV) spectrum ranges. In a nutshell, the research on QZnCl(3) (Q = Li and Na) demonstrate that these centrosymmetric materials are noteworthy and can be applied as energy storage systems, scintillators, and many other components of present electronic devices.