An ab-initio investigation of structural, electronic, optical and elastic properties of novel double Vacancy-ordered perovskite Cs2MoI6 for photocatalytic application

Abstract

Manipulation of appropriate photocatalyst is a core issue for applications in photocatalytic degradation of contaminants. In this context, the double perovskite Cs2MoI6 exhibit encouraging photocatalytic properties, suggesting it may be useful for photocatalytic water-splitting and contaminants degradation. Here, we have analyzed the structural, electrical, optical, and elastic characteristics of Cs2MoI6 employing first-principles density functional theory computations. According to structural property studied compound is cubic with 7.75Å lattice constant. There have determined through research that the perovskite Cs2MoI6 has mechanical stability and anisotropic elastic characteristics. Upon inspection of its electronic band structure, Cs2MoI6 is originating to be a semiconductor with direct bandgap energy of 1.33eV. With a small effective mass of hole carriers and a narrow bandgap, electrons can easily move to the surface, boosting the photocatalytic rate. The formation of electron-hole pairs upon photon absorption, as predicted by the relevant band edge potential, indicates the substance's capability to splitting water into its constituent H2 and O2 molecules. Our results are predictable to subsidize the improvement of efficient photocatalytic devices for use in degradation of ecological contaminants. Based on the achieved tunable moderate bandgap and noble optical absorption in the UV region, the Cs2MoI6 proposed for utilization in various thermoelectric, electrical, optical and optical applications, particularly in novel energy generation applications.