Insight into the structural, electronic, optical, thermodynamic and thermoelectric properties of the cubic PbSiO3 Perovskite: A first-principles computation

In the current study, full-potential linearized augmented plane wave (FP-LAPW) technique calculations using Density functional theory (DFT) were used to analyse the compositional, mechanical, optoelectronic, and thermoelectric, attributes of cubic PbSiO3. For the exchangecorrelationAl, the PBE, WC, PBEsol, mBJ, nmBJ, and unmBJ schemes were taken into consideration. In the analysis of energy formation, we have found negative values of formation energy, and cohesive energy which predict that PbSiO3 is chemically, and thermodynamically stable and can be synthesised. The electronic profile of the cubic perovskite PbSiO3 exhibits p-type semiconductor behaviour with an indirect band gap (R-Gamma) of 2.734 eV with nmBJ-GGA. Analysis of charge density plots reveals the existence of covalent bonds between constituent atoms. Mechanical properties such as Young's modulus (Y), modulus (G), and anisotropic factor (A) were determined from the elastic constants. The estimated value of elastic properties highlights the mechanical stability and the ductile nature of the investigated compound. Furthermore, optical features are analysed in terms of complex dielectric constant epsilon ( omega )optical conductivity sigma ( omega )and energy loss function L ( omega ). The Seebeck coefficient (S), thermal conductivity (kappa /tau), power factor (PF), electrical conductivity (sigma/tau), and ZT value are also computed with temperature and chemical potential to investigate thermoelectric (TE) properties. The maximum value of thermal conductivity approaches 0.069525 x 10 15 Omega- 1 m- 1 s- 1 signifies that the material has good potential at high temperatures. The semiconductor nature with holes as the majority carrier was also confirmed by its electrical conductivity(sigma/tau)and Seebeck coefficient (S). At room temperature, the estimated magnitude of the power factor was computed to be 1.73 x 1010W/K2ms reflecting optimum thermoelectric performance.