Lattice thermal conductivity and various thermal transport properties such as phonon lifetimes and Grüneisen parameters, were calculated by iterative solutions of the Peierls-Boltzmann transport equation (PBTE) as implemented in the ShengBTE code. We note the importance of 3 rd order IFCs for these properties. In lattice thermal transport calculations, at least 64×64×1 well converged q-grid were used and up to 11 next-nearest-neighbour interactions were selected. The out-of-plane lattice constants (layer thickness) were set as Phonon density of states (PDOS) is generally calculated by using 2 nd order IFCs with ab-initio methods. Alternatively, the Fourier transform of velocity autocorrelation function (VACF), C vv , obtained as a result of MD simulations can be used to calculate PDOS as follows,