Thermoelectric properties of quaternary Uranium chalcogenides Cs2Pt3US6 and Cs2Pt3USe6

•DFT-FPLAPW method used for calculating the properties of Electronic Structure.•The band structure shows that the calculated compounds have metallic nature.•The ECD has also calculated in the (1 1 0) planes.•The complex dielectric function has been calculated.•The thermoelectric properties have also calculated and discussed.

Electronic and thermoelectric behaviors of Cs2Pt3US6 and Cs2Pt3USe6 compounds have been revealed in the present work. The calculations have been performed with the help of full potential linearized augmented plane wave method (FP-LAPW). Engel–Vosko generalize gradient approximation was used for the exchange correlation energy. Thermoelectric properties were deal with generalized BoltzTraP program. Band structure calculation resulted in metallic nature of the materials. Calculated Fermi surfaces have been found to consist of two sheets. Bonding characteristics have studied with the help of electron charge density in (1 1 0) crystallographic plane. Seebeck coefficient, electric conductivity, power factor, figure of merit and thermal conductivity has been calculated.

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