Theoretical Engineering of Structural, Electronic, and Optical Characteristics of Double Perovskite Sr2XWO6 (X = Co, Zn) for Optical Devices

Double perovskite is a potentially useful material for producing green energy and is thought to meet the necessary criteria for addressing energy shortages. That is why studies into these oxides have potential uses in the fields of optoelectronic technologies. In our present work, we have explored the structural, electronic, and optical properties of the double perovskites Sr₂XWO₆ (X = Co, Zn) using a first-principle study. Band structure and total density of state analysis shows that Sr₂ZnWO₆ has wider direct energy gap of 2.75 eV for both spin up and spin down configuration. While, Sr₂CoWO₆ has slightly reduced indirect energy band gap of 2.06 eV for spin up (↑) and 0.71 eV for spin down (↓) configuration. The dielectric function, absorption coefficients, reflectivity, and refractive index are used to analyze optical characteristics. The optical properties reveal that Sr₂CoWO₆ has shown much larger optical conductivity and electromagnetic radiation absorption in the UV and visible regions and a minimum value of reflectivity and energy loss function, which make it a suitable compound for optoelectronic applications. Our findings can be beneficial for further experimental research aimed at assessing Sr₂XWO₆ (X = Co, Zn) in spintronics, solar cell and optoelectronic device applications.