Computational exploration of oxide-based double perovskites Sr2MgWO6 and Ba2BiVO6 for photocatalysts for sustainable degradation processes

Abstract

First-principles calculations have been utilized to investigate the photocatalytic degradation, structural properties, electronic properties, population inversion, effective mass, redox potential, and optical properties of oxide-based double perovskites Sr2MgWO6 and Ba2BiVO6. The calculated value of τG is 0.83 for Sr2MgWO6 and 0.97 for Ba2BiVO6. The electronic properties indicate the semiconducting behavior of studied materials, which enable the efficient formation of electron-hole pairs upon photon absorption. The photocatalytic efficiency of perovskite materials was determined by studying the effective mass ratio. The optical parameters exhibit a strong correlation with the underlying electronic band structure. The electronegativity values were computed to be 5.292 eV and 5.206 eV for Sr2MgWO6 and Ba2BiVO6, respectively. The conduction band edges value are found to be −0.523 eV for Sr2MgWO6 and 0.146 eV for Ba2BiVO6. Based on their redox potentials, the Sr2MgWO6 and Ba2BiVO6 oxide perovskites have a high potential for use in photocatalytic applications, specifically in the generation and degradation of organic pollutants. These perovskites degrade organic pollutants with high efficiency and can effectively contribute to environmental treatment. Their strong capacity for reduction and oxidation reactions gives them an advantageous capability to degrade organic pollutants.