Investigation of the thermal conductivity of single layer phosphorene

Phosphorene as an anisotropic crystal has been attracted a lot of attention. Since the anisotropy of the crystal is related to the anisotropic properties and it has wide applications, we decided to investigate the thermal and phononic properties of this material. In this article, the band structure and phonon spectrum of single layer phosphorene have been calculated and then the spectral energy density has been obtained using the molecular dynamics method. The thermal conductivity of phosphorene is calculated for different phonon branches separately, which shows that in the zigzag direction just the LA branch and in the armchair direction both LA and TA branches play very important roles. Among the optical branches, the Bg1 has the greatest effect in both directions. On the other hand, with calculation of figure of merit (ZT) the phosphorene is known as a thermoelectric material.