Anisotropic lattice thermal conductivity in topological semimetal ZrGeX (X = S, Se, Te): a first-principles study

Abstract

Abstract Topological semimetals have attracted significant attentions owing to their potential applications in numerous fields such as low-power electron devices and quantum computation, which are closely related to their thermal transport properties. In this work, the phonon transport properties of topological Dirac nodal-line semimetals ZrGeX (X = S, Se, Te) with the PbClF-type structures are systematically studied using the first-principles calculations combined with the Boltzmann transport theory. The obtained lattice thermal conductivities show an obvious anisotropy, which is caused by the layer structures of ZrGeX (X = S, Se, Te). The room-temperature lattice conductivity of ZrGeTe along c direction is found to be as low as 0.24 W m−1 K−1, indicating that it could be of great significance in the fields of thermal coating materials and solar cell absorber. In addition, we extract each phonon branch from group velocities, phonon scattering rates, Grüneisen parameters, and phase space volumes to investigate the mechanism underlying the low thermal conductivity. It is concluded that the difference of thermal conductivities of three materials may be caused by the number of scattering channels and the effect of anharmonic. Furthermore, the phonon mean free path along a direction is relatively longer. Nanostructures or polycrystalline structures may be effective to reduce the thermal conductivity and improve the thermoelectric properties.