Abstract
The development of materials with desired properties is essential for current technology. In this list, one more material is added for optoelectronic applications through the density functional theory calculations. This work covered the structural, mechanical, electronic and optical properties of Cs2KScX6 (X = Cl, Br, and I) double perovskite material. The designed double perovskites have a cubic crystal system with the space group of Fm-3m. The Cs2KScX6 (X = Cl, Br, I) double perovskites satisfies Born's mechanical stability criteria. The bandgap of the materials is in the range of 5.66 eV–3.56 eV, and the band edges are designated by Sc-3d orbital and p-orbitals of halide anions. The three perovskites have higher optical absorption in the UV regions, and the absorption is red-shifted concerning the ionic radius increment of halide anions. The results concluded that Cs2KScX6 (X = Cl, Br, I) is a possible material for UV region applications.
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•Cs2KScI6 is a mechanically stable material for industrial applications.•The bandgaps of the materials are calculated from both the PBE and HSE06 methods.•Cs2KScX6 vacancy ordered double perovskites has a higher magnitude of absorption in the UV region in the order of 105 cm−1.