The optical and electronic properties of double perovskite A ₂ ScBiO ₆ (A = Sr, Ba): A first principles study

A 2 ScBiO 6 ([Formula: see text], Ba) double perovskite compounds are studied using the PBE functional and modified Becke–Johnson potential through the density functional theory framework. Both Ba 2 ScBiO 6 and Sr 2 ScBiO 6 compounds exhibited thermodynamic stability, with formation energies ([Formula: see text] of [Formula: see text]3.842[Formula: see text]eV and [Formula: see text]3.794[Formula: see text]eV, respectively. The cubic stability was confirmed by tolerance factors ([Formula: see text], which are close to unity (0.93 for Ba 2 ScBiO 6 and 0.8 for Sr 2 ScBiO[Formula: see text]. Ba 2 ScBiO 6 has a wider gap of 2.14[Formula: see text]eV compared to Sr 2 ScBiO 6 2.073[Formula: see text]eV. The optical conductivity [Formula: see text] and absorption coefficient [Formula: see text] displayed prominent peaks in the visible and ultraviolet regions, specifically within the 2–3[Formula: see text]eV range. Compounds show excellent photocatalytic potential for water splitting. These first-principles calculations show the general characteristics of Ba 2 ScBiO 6 and Sr 2 ScBiO 6 , revealing their potential for future experimental discoveries with their promising applications in optical and renewable energy.