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

This paper presents a computational analysis of some physical properties of Ba 2 YBiO 6 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 Ba 2 YBiO 6 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 ( E l o s s ( 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 Ba 2 YBiO 6 could fit for ultraviolet (UV) and visible-light optoelectronic devices, and thermoelectric applications. • Ba 2 YBiO 6 is a p-type semiconductor with an indirect band gap. • Ground-state properties of the double perovskite Ba 2 YBiO 6 were determined. • A high Spaired with low κ resulted in a high ZT near to unity. • Ba 2 YBiO 6 fits ultraviolet (UV), visible-light optoelectronic devices, and thermoelectric applications.