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

XY Wang and Y Hong and PKL Chan and J Zhang, NANOTECHNOLOGY, 28, 255403 (2017).

DOI: 10.1088/1361-6528/aa71fa

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 (L-total), 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 4.47W/m-K, respectively. The thermal boundary conductance (TBC) of the silicene- germanene is also evaluated, showing a small thermal rectification. At L-total = 274.7 nm, the TBC of silicene to germanene is 620.49MW/m(2)-K, while that of germanene to silicene is 528.76MW/m(2)-K.

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