Abstract
•DFT calculations are executed for halides double perovskites Cs2ScAgX6 (X = I, Cl, Br).•Structural and elastic investigations represent stability of Cs2ScAgX6 (X = I, Cl, Br) in cubic phase.•The band structures analysis show their indirect bandgap nature of Cs2ScAgX6 (X = I, Cl, Br).•The computed band structures and optical parameters indicate potential solar cells devices applications.•Electronic thermal coefficients are probed and suggested studied halides as promising thermoelectric materials.
As a possible suitor for application of solar cells and thermoelectric, halide based double perovskites has been developed due to their ecosystem stability, non-toxicity and noticeable performance. In current study, we have explored structural stability and elastic properties of Cs2ScAgX6 (X = I, Cl, Br) in the cubic phase through tolerance factor and Born stability criteria calculations. Further, we present an extensive analysis of optical, electronic and electronic transport characteristics. An indirect semiconducting bandgap in the range of 1.9 eV and 1.55 eV is observed while analyzing electronic band structure and play vital role in solar cells applications. According to their bandgap values, maximal absorption in visible region is perceived, which reduces the bandgap when chlorine is substituted with bromine and iodine. Dielectric constants and other relevant parameters were produced by studying optical characteristics of Cs2ScAgX6. Within the visible region, the maximum absorption of light has been recorded by investigating dielectric constant. Finally, thermoelectric properties are computed using the BoltzTraP package. The value of figure of merit, which is around 0.74 at 300 K, clearly suggests that these materials are also used as potential candidate for thermoelectric devices.