First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6

Abstract

This paper presents a computational analysis of some physical properties of Ba2YBiO6 double perovskite, using full potential density functional theory (DFT) calculations. Our study demonstrates that the calculated lattice constant agrees well with the experimental one. The electronic structure results show that Ba2YBiO6 is a p-type indirect band-gap semiconductor, with bandgap of 2.87 eV. The optical properties are explored with reflectivity (R (ω)), refractive index (n (ω)), energy loss function (Eloss(ω)),complex dielectric constant (ε(ω)), absorption coefficient (α(ω)), and optical conductivity (σ(ω)). Furthermore, for thermoelectric response of the material examined with the Seebeck coefficient (S) and the electrical conductivity (σ/τ), showed that holes are the majority carriers demonstrating semiconducting nature of the material. These findings suggest that double perovskite Ba2YBiO6 could fit for ultraviolet (UV) and visible-light optoelectronic devices, and thermoelectric applications.