Investigations on the thermoelectric and thermodynamic properties of quaternary coinage metal HgSBr

Abstract

We present the findings of a thorough first-principles analysis of physical parameters related to the ground state, elastic, electronic, optical, thermodynamic, and transport properties of the quaternary coinage metal-based compound CuHgSBr using the WIEN2k package. The computed equilibrium lattice parameters align well with their experimental equivalents, providing strong support for the validity of the findings. We performed numerical and computational calculations to estimate the elastic constants for the orthorhombic structure with space group Pbam. The band structure analysis of CuHgSBr reveals an indirect band gap semiconductor of 0.76 eV, classifying it as a p-type semiconductor. We also calculated the optical properties within the energy range of 0–13.56 eV. Moreover, we investigated the effective mass, exciton binding energy, and exciton Bohr radius, which indicated that CuHgSBr exhibits a weak exciton binding energy and belongs to the Mott-Wannier type exciton category. Using the Boltzmann transport theory, along with the constant relaxation time and Slack equations, we determined the thermoelectric properties and lattice thermal conductivity of CuHgSBr. Notably, the figure of merit at 800 K is calculated to be 0.54, which is encouraging for potential thermoelectric applications. The comprehensive research study we conducted provides valuable insights for experimental research across multiple physical properties, as the material is being theoretically examined for the first time in this full prospectus.