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A Stillinger-Weber interatomic potential is parameterized for phosphorene. Itwell reproduces the crystal structure, cohesive energy and phonon dispersionpredicted by first-principles calculations. The thermal conductivity ofphosphorene is further explored by equilibrium molecular dynamics simulationsadopting the optimal set of potential parameters. At room temperature, theintrinsic thermal conductivities along zigzag and armchair directions are about152.7 and 33.0 W/mK, respectively, with a large anisotropy ratio of five. Theremarkably directional dependence of thermal conductivity in phosphorene,consistent with previous reports, is mainly due to the strong anisotropy ofphonon group velocities, and weak anisotropy of phonon lifetimes as revealed bylattice dynamics calculations. Moreover, the effective phonon mean free pathsat zigzag and armchair directions are about 141.4 and 43.4nm, respectively.

Direction dependent thermal conductivity of monolayer phosphorene: parameterization of Stillinger-Weber potential and molecular dynamics study