Ultralow lattice thermal conductivity in type-I Dirac MBene TiB2

Abstract

MBenes, the emergent novel two-dimensional family of transition metal borides have recently attracted remarkable attention. Transport studies of such two-dimensional structures are very rare and are of sparking interest. In this paper Using Boltzmann transport theory with ab-initio inputs from density functional theory, we examined the transport in TiB2 MBene system, which is highly dependent on number of layers. We have shown that the addition of an extra layer (as in bilayer BL) destroys the formation of type-I Dirac state by introducing the positional change and tilt to the Dirac cones, thereby imparting the type-II Weyl metallic character in contrast to Dirac-semimetallic character in monolayer ML. Such non-trivial electronic ordering significantly impacts the transport behavior. We further show that the anisotropic room temperature lattice thermal conductivity κ L for ML (BL) is observed to be 0.41 (0.52) and 2.00 (2.04) W m−1 K−1 for x and y directions, respectively, while the high temperature κ L (ML 0.13 W m−1 K−1 and BL 0.21 W m−1 K−1 at 900 K in x direction) achieves ultralow values. Our analysis reveals that such values are attributed to enhanced anharmonic phonon scattering, enhanced weighted phase space and co-existence of electronic and phononic Dirac states. We have further calculated the electronic transport coefficients for TiB2 MBene, where the layer dependent competing behavior is observed at lower temperatures. Our results further unravels the layer dependent thermoelectric performance, where ML is shown to have promising room-temperature thermoelectric figure of merit (ZT) as 1.71 compared to 0.38 for BL.