A comprehensive theoretical analysis of Cs2KGaX6 (X = Cl, Br, I): For green energy solutions

Abstract

Researchers have identified double perovskites as promising materials for thermoelectric and optoelectronic technologies, owing to their versatility in energy-related applications. This research is mostly about the compounds Cs₂KGaX₆ [X = Cl, Br, I]. It uses advanced computer programs called Wien2K and BoltzTraP to investigate their structure, electronic, optical, and thermoelectric properties. Structural analysis confirms the stability of these compounds through energy versus volume curve evaluations. The calculated band gaps for Cs₂KGaCl₆, Cs₂KGaBr₆, and Cs₂KGaI₆ are 4.938 eV, 3.449 eV, and 2.924 eV, respectively. These values indicate that the materials can absorb light in both the visible and ultraviolet regions. The study of optical properties shows that Cs₂KGaX₆ [X = Cl, Br, I] has strong light absorption, high electrical conductivity, interesting dielectric constants, optical reflectivity, and interesting refractive indices. These properties make it a great choice for photovoltaic uses. We meticulously evaluated the transport properties, including the Seebeck coefficient, as well as the thermal and electrical conductivities. The results highlight the strong potential of these materials for thermoelectric generators. The Cs₂KGaX₆ [X = Cl, Br, I] compounds demonstrate exceptional properties, solidifying their viability as sustainable energy materials, particularly for photovoltaic and thermoelectric applications.