Lattice thermal conductivity calculation of phosphorene using molecular dynamics and spectral energy density

Abstract

The anisotropic structure of black phosphorene makes it potentially a unique material with special anisotropic properties. Its applications and special properties call for a study of phonon dispersion and thermal transport properties. In this case, we calculate the spectral energy density from molecular dynamics to extract the phonon relaxation times and phonon mean free paths. The phosphorene's thermal conductivity was calculated at 300 K and resulted as 13.45 W/mK and 28.97 W/mK in the armchair and zigzag directions respectively which show a clear anisotropy in different directions because of the anisotropic structure of phosphorene. ZA mode phonons have a lower role in conductivity in comparison with graphene; LA phonons in the zigzag direction have a very important role and in the armchair direction both LA and TA mode phonons have higher values. In optical branches, the B1g phonons have an important role in both zigzag and armchair directions.