Phonon transport in Janus monolayer siblings: a comparison of 1T and 2H-ISbTe

Abstract

In the last decade, two-dimension materials with reduced symmetry have attracted a lot of attention due to the emerging quantum features induced by their structural asymmetry. Two-dimensional Janus materials, named after the Roman deity of beginnings and endings who has two faces, have a structure with broken mirror symmetry because the two sides of the material have distinct chemical compositions. Extensive study has been undertaken on phonon transport for Janus monolayers for their strong applicability in thermoelectrics compared to their parent material, while Janus materials with the same space group but a distinct crystal protype have received very little attention. Using first-principles calculations and the Boltzmann transport equation accelerated by a machine learning interatomic potential, we explore the phonon transport of 1T and 2H-ISbTe. ISbTe possesses significant intrinsic phonon–phonon interactions, resulting in a low lattice thermal conductivity, as a result of its covalent bonding and low elastic constants. A thorough examination of phonon group velocity, phonon lifetime, and heat carrier identification reveals that 2H has a low lattice thermal conductivity of 1.5 W mK⁻¹, which is 2.3 times lower than its 1T sibling. This study demonstrates Janus ISbTe monolayers have extensive physical phenomena in their thermal transport characteristics, which might provide a new degree of control over their thermal conductivity for applications such as thermal management and thermoelectric devices.