Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures

Phosphorene, a new two-dimensional (2D) semiconducting material, has attracted tremendous attention recently. However, its structural instability under ambient conditions poses a great challenge to its practical applications. A possible solution for this problem is to encapsulate phosphorene with more stable 2D materials, such as graphene, forming van der Waals heterostructures. In this study, using molecular dynamics simulations, we show that the thermal stability of phosphorene in phosphorene/graphene heterostructures can be enhanced significantly. By sandwiching phosphorene between two graphene sheets, its thermally stable temperature is increased by 150 K. We further study the thermal transport properties of phosphorene and find surprisingly that the in-plane thermal conductivity of phosphorene in phosphorene/graphene heterostructures is much higher than that of the free-standing one, with a net increase of 20-60%. This surprising increase in thermal conductivity arises from the increase in phonon group velocity and the extremely strong phonon coupling between phosphorene and the graphene substrate. Our findings have an important meaning for the practical applications of phosphorene in nanodevices.