Investigations on the electronic, optical, thermoelectric and thermodynamic properties of quaternary coinage metal HgSeBr: a DFT study

Abstract

Abstract In the present study, we examine the structural, electronic, optical, thermodynamic, and transport properties of CuHgSeBr, a mercury chalcogenide halide of coinage metals. Employing the FP-LAPW method via first principles calculations in the WIEN2k code, we investigate various properties including band structure, density of states, lattice constants, Debye temperature, and effective mass. CuHgSeBr manifests as an indirect bandgap semiconductor with a measure of 0.808 eV. Optical assessments using dielectric constants reveal its pronounced absorption of photons in the ultraviolet spectrum according to the ε 2 spectra. Furthermore, we present findings on electronic and lattice thermal conductivity, binding energy, and figure of merit. Notably, our calculations indicate a figure of merit of 0.226 at 300 K and 0.556 at 800 K, indicating CuHgSeBr’s potential as a valuable material for thermoelectric devices within industrial applications. Importantly, these detailed properties of CuHgSeBr have not been previously documented, underscoring the significance of this comprehensive research, which could guide future theoretical explorations aimed at identifying alternative materials with similarly intriguing properties.