Study of structural, electronic, optical and thermodynamic properties of SnSiO3 compound: A DFT study

Abstract

In the current study the structural, optoelectronic and thermodynamic characteristics of perovskite SnSiO3 is studied utilizing the FP-LAPW method, which relies on density-functional theory (DFT) with in generalized gradient approximation (GGA), and mBJ potentials. The formation energy of the studied SnSiO3 is found to be −1.023 eV/atom. The negative formation energy ensures its thermodynamical stability. Furthermore, the tolerance factor (τ) of the SnSiO3 is close to 1, which is the optimal value for structurally stable cubic perovskite. The electronic bandgap is calculated using the mBJ potential and is determined to be an indirect bandgap approximately 1.51 eV. Additionally, the mechanical characteristics are examined in connection with diverse elastic constants (Cij), Poisson's ratio (σ), shear modulus (G) and Young's modulus (Y), which predicts the mechanical stability of the studied SnSiO3 compound. The optical characteristics that include dielectric function, reflectance, and absorption coefficient, were analyzed in the energy range of 0–10 eV. Its possible use in optoelectronic devices is suggested by an examination of its optical characteristics. Within the temperature range 0–1200 K, Thermodynamic properties such the expansion coefficient, specific heat capacity, and entropy are computed. The predicted elastic and thermodynamic values can be used as a guide for future research on optoelectronics.