Examining Computationally the Physical Properties of Novel Lead-Free Eco-Friendly Chloroperovskites for Energy Applications

Abstract

This paper explores the various characteristics of the Li₂Zr₆MnCl₁₅ chloroperovskites, including their structural, electronic, magnetic, optical, phononic, and thermoelectric properties. The computed phonon dispersions and formation energies provide strong evidence for the stability of this compound. Based on the analysis of magneto-electronic properties, it is observed that Li₂Zr₆MnCl₁₅ demonstrates a semiconductor (2.2 eV Up/0.55 Dn) behaviour with a magnetic moment of 4.00 µ_B. Comprehensive analysis of optical properties involved intricate calculations of various parameters related to the behaviour of light, such as dielectric constants, refractive indices, reflectivity, extinction coefficients, electron energy loss, absorption coefficients, and optical conductivity functions up to 14.0 eV. The research was carried out in the temperature range of 50 to 800 K to determine the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor (PF), Hall coefficient, and figure of merit for the investigated material, which showed great promise for use in thermoelectric devices, with PFs of about 7.5 × 10⁴ W/K²ms, respectively. Using the application known as phy-x: PDS, All of the gamma radiation shielding parameters of Li₂Zr₆MnCl₁₅ were determined, including mass attenuation coefficient (G_MAC), linear attenuation coefficient (G_LAC), half value (G_HVL), mean free path (G_MFP), the effective, effective atomic number (Z_eff), and effective electron density (N_eff). The research indicates that the G_MAC and G_LAC values for Li₂Zr₆MnCl₁₅ fall as the photon energy rises, with a noteworthy increase near K-edge absorption owing to the photoelectric effect dominance at low energy. Both Z_eff and N_eff declined as the photon energy increased, with Z_eff reducing from 25.56 to 25.27 and N_eff decreasing from 3.22 × 10²³ to 3.18 × 10²³ electrons/g. Due to their robust absorption patterns and high PF, these compounds show great promise as thermoelectric and optoelectronic materials.