Strong Thermal Transport Anisotropy and Strain Modulation in Single-Layer Phosphorene

Abstract

Using first-principles calculations and non-equilibrium Green's function method, we investigate the ballistic thermal transport in single-layer phosphorene. A significant crystallographic orientation dependence of thermal conductance is observed, with room temperature thermal conductance along zigzag direction being 40 percent higher than that along armchair direction. Furthermore, we find that the thermal conductance anisotropy with the orientation can be tuned by applying strain. In particular, the zigzag-oriented thermal conductance is enhanced when a zigzag-oriented strain is applied but decreases when an armchair-oriented strain is applied; whereas the armchair-oriented thermal conductance always decreases when either a zigzag- or an armchair-oriented strain is applied. The present work suggests that the remarkable thermal transport anisotropy and its strain-modulated effect in single-layer phosphorene may be used for thermal management in phosphorene-based electronics and optoelectronic devices.