Recent energy deficits have influenced an intensification of demand for renewable energy sources. The utilization of these energy sources necessitates the availability of substances that possess the capability of absorbing visible wavelengths of light. The electronic and optical properties, along with the structure stability of Rb2NaScCl6, a double perovskite devoid of toxicity, were determined in our study. The DFT calculation utilizing the WIEN2k program is implemented in our study. The stability and legality of the structure being an ideal cubic symmetry along with space group Fm-3̄m have been determined through the utilisation of the tolerance factor and octahedral factor. The precise value for the band-gap is identified as being 3.9 electron volts, while the absorption coefficient has been observed to fall within the ultra-violet range. The compound’s simulated properties were analysed under different pressure conditions. Both electronic and optical properties shows a significant change under different pressure. The results show that the band-gap got broader up to 20 GPa, but then it started to get smaller as the pressure went up. Additionally, there was a shift in absorption from the ultra-violet to visible range of wave length as pressure increased over 20 GPa. With appropriate modification, the material exhibits promising potential for utilization in diverse sectors, particularly in the realm of new energy production applications.

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