Interfacial thermal conductance of a silicene/graphene bilayer heterostructure and the effect of hydrogenation.

van der Waals heterostructures, obtained by stacking layers of isolated two-dimensional atomic crystals like graphene (GE) and silicene (SE), are one of emerging nanomaterials for the development of future multifunctional devices. Thermal transport behaviors at the interface of these heterostructures play a pivotal role in determining their thermal properties and functional performance. Using molecular dynamics simulations, the interfacial thermal conductance G of an SE/GE bilayer heterostructure is studied. Simulations show that G of a pristine SE/GE bilayer at room temperature is 11.74 MW/m(2)K when heat transfers from GE to SE, and is 9.52 MW/m(2)K for a reverse heat transfer, showing apparent thermal rectification effects. In addition, G increases monotonically with both the temperature and the interface coupling strength. Furthermore, hydrogenation of GE is efficient in enhancing G if an optimum hydrogenation pattern is adopted. By changing the hydrogen coverage f, G can be controllably manipulated and maximized up to five times larger than that of pristine SE/GE. This study is helpful for understanding the interface thermal transport behaviors of novel van der Waals heterostructures and provides guidance for the design and control of their thermal properties.