Physical Properties of Sr<sub>2</sub>MWO<sub>6</sub> (M=Ca, Mg) for Renewable Energy Applications
Asima Aziz, Irfana Arshad, Shatha A. Aldaghfag, Muhammad Yaseen, Javed Iqbal, Mudassir Ishfaq, Mehwish Khalid Butt, Saima Noreen, H.H. Hegazy
Abstract
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.