Anisotropic thermal conductivity in few-layer and bulk titanium trisulphide from first principles

Abstract

We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS3) by means of an iterative solution of the Boltzmann transport equation based on ab-initio force constants. Our results show that the thermal conductivity of these layers is anisotropic and highlight the importance of enforcing the fundamental symmetries in order to accurately describe the quadratic dispersion of the flexural phonon branch near the center of the Brillouin zone.