Abstract
Variant perovskites of the halide family have gained great attention in the recent times due to their prominent characteristics favorable for various applications. The variant perovskite Cs2BX6 (B= Hf, Ti, Zr and X = Cl, Br, I) have been the subject of some reports for experimental growth and measurement to computational studies. However, so far no work is available for the comparative study and detail optical properties. Here in this work, the structural, electronic and optical properties of Cs2BX6 determined using FP-LAPW + lo method and compared with the existing literature. The obtained results show improvement to good comparison with the earlier reports. The optimized band structure reveals that the band gap is decreased gradually switching from Cl to Br and I. The band structures show that most of variant perovskite under consideration are pseudo direct band gap with wide energy gaps. The optical properties like dielectric constant, absorption coefficient and optical conductivity peaks are also found up to incident photon energy of 20 eV. The materials show rising peaks in the ultraviolet region showing their great potential for high frequency applications.
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