A comprehensive first-principles study on the physical properties of Sr₂ScBiO₆ for low-cost energy technologies

This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond lengths adequately reflect the experimental data. In addition, the mBJ exchange potential analysis classified Sr2ScBiO6 as having a p-type semiconducting nature with an indirect bandgap value of 2.765 eV. Moreover, the mechanical properties analysis and the related elastic constants demonstrate the anisotropic nature of the Sr2ScBiO6 with decent mechanical stability. Apart from that, the Sr2ScBiO6 was considered a brittle non-central force solid with dominant covalent bondings. The varying optical parameter evaluations highlighted the potential use of Sr2ScBiO6 in visible-light (VIS) and ultraviolet (UV)-based optoelectronic devices. Furthermore, the semiconducting nature of Sr2ScBiO6 was verified through its thermoelectric response, which revealed that the charge carriers mostly consist of holes. The Sr2ScBiO6 recorded a high figure of merit (ZT) value, confirming that the material would be advantageous in renewable energy and thermoelectric (TE) applications.