Insight into the Physical Properties of the Chalcogenide XZrS3 (X = Ca, Ba) Perovskites: A First-Principles Computation

Abstract This study investigates the structural, mechanical, optical, thermal, and electronic properties of the ionic semiconducting materials XZrS 3 (X = Ca, Ba) within the framework of density functional theory (DFT). Here, the elastic constants, modulus (bulk, shear, Young's), ratios (Pugh, Poisson) and elastic anisotropy for XZrS 3 (X = Ca, Ba) are studied. Furthermore, the electronic, optical, and thermal properties for XZrS 3 (X = Ca, Ba) are regenerated and designed using the values obtained with Cambridge Serial Total Energy Package (CASTEP) software. The calculated lattice parameters show excellent agreement with theoretical and experimental values. The elastic stiffness constants confirm the mechanical stability of both compounds. Although XZrS 3 (X = Ca, Ba) is elastically anisotropic, it has little optical anisotropy. The electronic band structures of the material exhibit direct-bandgap semiconducting behavior, with values of 1.3 eV (CaZrS 3 ) and 1.1 eV (BaZrS 3 ) using the generalized gradient approximation (GGA), respectively, which is ideal for solar cell (0.9–1.56 eV) and optoelectronic device applications. Bandgap values of 1.9 eV and 1.6 eV are found for CaZrS 3 and BaZrS 3 , respectively, using the Heyd–Scuseria–Ernzerhof HSE06 functional, which is consistent with previous theoretical and experimental bandgap results. The optical properties including dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using the GGA of Perdew–Burke–Ernzerhof (GGA-PBE) and HSE06 methods and are discussed in detail. Because of the relatively low Debye temperature (D), thermal conductivity of the lattice (kph), and minimum thermal conductivity ( K min ), the studied materials can be used as thermal barrier coating (TBC) materials. The capacity of heat, Debye temperature, and thermal coefficient of expansion are all computed.