Strongly anisotropic in-plane thermal transport in single-layer black phosphorene

Abstract

Using first principles calculations, we predict the thermal conductivity of the two-dimensional materials black phosphorene and blue phosphorene. Black phosphorene has an unprecedented thermal conductivity anisotropy ratio of three, with predicted values of 110 W/m-K and 36 W/m-K along its armchair and zigzag directions at a temperature of 300 K. For blue phosphorene, which is isotropic with a zigzag structure, the predicted value is 78 W/m-K. The two allotropes show strikingly different thermal conductivity accumulation, with phonons of mean free paths between 10 nm and 1 μm dominating in black phosphorene, while a much narrower band of mean free paths (50-200 nm) dominate in blue phosphorene. Black phosphorene shows intriguing potential for strain-tuning of its thermal conductivity tensor.