Phonon thermal transport in silicene-germanene superlattice: a molecular dynamics study

Abstract

Two-dimensional (2D) hybrid materials have drawn enormous attention in thermoelectric applications. In this work, we apply a molecular dynamics (MD) simulation to investigate the phonon thermal transport in silicene-germanene superlattice. A non-monotonic thermal conductivity of silicene-germanene superlattice with period length is revealed, which is due to the coherent–incoherent phonon conversion and phonon confinement mechanisms. We also calculate the thermal conductivity of a Si-Ge random mixing monolayer, showing a U-shaped trend. Because of the phonon mode localizations at Ge concentration of <20% and >80%, thermal conductivity varies dramatically at low doping regions. By changing the total length (Ltotal), the infinite-length thermal conductivities of pure silicene, pure germanene, silicene-germanene superlattice, and Si-Ge random mixing monolayer are extracted as 16.08, 15.95, 5.60 and 4.47 W/m-K, respectively. The thermal boundary conductance (TBC) of the silicene-germanene is also evaluated, showing a small thermal rectification. At Ltotal = 274.7 nm, the TBC of silicene to germanene is 620.49 MW/m2-K, while that of germanene to silicene is 528.76 MW/m2-K.