for Optoelectronic Application

Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide comparts for optoelectronic applications. In this study, the structural, electrical, elastic, phonon dispersion, and thermodynamic features of the orthorhombic phase of chalcogenide perovskite CaZrS₃ (space group pnma) were examined by first principles calculations utilizing the plane wave pseudopotentials (PW-PPs) approach in generalized gradient approximations (GGA). The ground state properties such as lattice parameter, unit cell volume, bulk modulus, and its derivative were calculated and are in a good agreement with existing findings. The mechanical properties such as bulk modulus, shear modulus, Young's modulus and elastic anisotropy were calculated from the obtained elastic constants. The ratio of bulk modulus to shear modulus confirms that the orthorhombic phase of CaZrS₃ is a ductile material. The absence of imaginary frequencies (negative frequencies) in phonon dispersion curve and the phonon density of states give an indication that the structure is dynamically stable. Finally, thermodynamic parameters such as free energy, entropy, and heat capacity were calculated with variation in temperature. The estimated findings follow the same pattern as previous efforts.

 

Key words: CaZrS₃; electronic property; mechanical property; phonon dispersion; thermodynamic property