Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Herein, the physical properties of Sr 2 MWO 6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr 2 CaWO 6 and Sr 2 MgWO 6 are direct bandgap ( E g ) compounds with E g of 4.4 and 4.3 eV, respectively. The stability of Sr 2 MWO 6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor ( τ ) and formation energy (Δ H ). The optical features such as dielectric constants ( ε 1 , ε 2 ), optical conductivity σ (ω), refractive index n (ω), absorption coefficient α (ω), extinction coefficient k (ω), and reflectivity R (ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit ( ZT ) for Sr 2 CaWO 6 and Sr 2 MgWO 6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr 2 MWO 6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications.

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