A comprehensive first-principles study on the physical properties of Sr 2 ScBiO 6 for low-cost energy technologies

This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr 2 ScBiO 6 . The calculated lattice constant and the bond lengths adequately reflect the experimental data. In addition, the mBJ exchange potential analysis classified Sr 2 ScBiO 6 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 Sr 2 ScBiO 6 with decent mechanical stability. Apart from that, the Sr 2 ScBiO 6 was considered a brittle non-central force solid with dominant covalent bondings. The varying optical parameter evaluations highlighted the potential use of Sr 2 ScBiO 6 in visible-light (VIS) and ultraviolet (UV)-based optoelectronic devices. Furthermore, the semiconducting nature of Sr 2 ScBiO 6 was verified through its thermoelectric response, which revealed that the charge carriers mostly consist of holes. The Sr 2 ScBiO 6 recorded a high figure of merit (ZT) value, confirming that the material would be advantageous in renewable energy and thermoelectric (TE) applications.