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In this study, the effects of sulfur substitution on the structural,mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSxhave been investigated using the WIEN2k code in the framework of densityfunctional theory (DFT). The cubic phase of RbTaO3 transforms to tetragonal forRbTaO2S and RbTaOS2, the later transforms again to a cubic phase with addedsulfur for RbTaS3. The results showed that substituting S for O anions inRbTaO3 effectively decreased the band gap from 2.717 eV to 1.438 eV, 0.286 eV,and 0.103 eV for the RbTaO3,RbTaO2S, RbTaOS2, and RbTaS3 compounds,respectively. The optical constants such as dielectric constants, refractiveindex, absorption coefficient, photoconductivity, reflectivity and lossfunction have been calculated and analyzed. The elastic constants and moduli,and their anisotropic nature were also investigated. Finally, the Debyetemperature, thermal conductivity, melting temperature, specific capacities andthermal expansion coefficients were computed and analyzed using establishedformalisms. The reduced band gap (1.438 eV) and high absorption coefficient(~106 cm-1) of RbTaO2S makes it suitable for solar cell applications and forother visible light devices. Reduction of the band gap and phonon thermalconductivity owing to Ssubstitution is expected to enhance thermoelectricperformances of the S-containing phases

Oxysulfide Perovskites: Reduction of the Electronic Band Gap of RbTaO3  by Sulfur Substitution to Enhance Prospective Solar Cell and Thermoelectric  Performances