Modeling interlayer interactions and phonon thermal transport in silicene bilayers

We develop an accurate interlayer pairwise potential derived from the ab initio calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The electronic properties are found to be sensitive to the temperature with the opening of the band gap in the Γ→M direction. The calculated phonon thermal conductivity of bilayer silicene is surprisingly higher than that of monolayer silicene, contrary to the trends reported for other classes of two-dimensional materials like graphene and hBN bilayers. This counterintuitive behavior of the bilayer silicene is attributed to the interlayer interaction effects and inherent buckling, which lead to a higher group velocity in the LA1/LA2 phonon modes. The thermal conductivity of both the mono- and bilayer silicene decreases with temperature as κ∼T-0.9 because of the strong correlations between the characteristic timescales of heat current autocorrelation function and temperature (τ∼T-0.75). The mechanisms underlying phonon thermal transport in silicene bilayers are further established by analyzing the temperature induced changes in acoustic group velocity.