The electronic, optical, and thermoelectric properties of flouro double perovskites (FDPs) Rb2AuMF6 (M = Co and Rh) have been investigated using density functional theory and semiclassical Boltzmann transport theory. Enthalpy of formation energy (Ef), cohesive energy, and Goldschmidt tolerance factor (tf) are calculated to assure the stability of the structure. These materials exhibit band gaps between 1.454 eV and 1.828 eV, placing them within the visible light range and indicating their potential suitability for solar energy harvesting. Dielectric tensor, energy loss absorption, optical conductivity, refraction, and reflection are examples of optical properties that have been researched to look at how incident light interacts with the FDPs under investigation. The calculated bulk moduli are 66.72 GPa (Rb₂AuCoF₆) and 65.38 GPa (Rb₂AuRhF₆), reflecting their mechanical robustness. Optical analyses reveal low reflectivity (0.05–0.08), strong absorption, and high optical conductivity in the visible–UV spectrum, suggesting potential for optoelectronic applications. Additionally, these compounds’ thermoelectric behaviour has been examined to determine viability for thermoelectric applications. Thermoelectric performance is promising, with Seebeck coefficients of ~ 181 µV/K and ZT values of 0.177 (Rb₂AuCoF₆) and 0.138 (Rb₂AuRhF₆), while electrical conductivity (σ/τ) and power factors are also favorable. The assessed values of ZT predict that Rb2AuCoF6 is comparatively a promising material for TE applications.
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