Thermal transport characterization of stanene/silicene heterobilayer and stanene bilayer nanostructures

Abstract

Recently, stanene and silicene based nanostructures with low thermal conductivity have incited noteworthy interest due to their prospect in thermoelectrics. Aiming at the possibility of extracting lower thermal conductivity, in this study, we have proposed and modeled stanene/ silicene heterobilayer nanoribbons, a new heterostructure and subsequently characterized their thermal transport by using an equilibrium molecular dynamics simulation. In addition, the thermal transport in bilayer stanene is also studied and compared. We have computed the thermal conductivity of the stanene/silicene and bilayer stanene nanostructures to characterize their thermal transport phenomena. The studied nanostructures show good thermal stability within the temperature range of 100-600 K. The room temperature thermal conductivities of pristine 10 nm×3 nm stanene/silicene hetero-bilayer and stanene bilayer are estimated to be 3.63±0.27 W m −1 K −1 and 1.31±0.34 W m −1 K −1 , respectively, which are smaller than that of silicene, graphene and some other 2D monolayers as well as heterobilayers such as stanene/ graphene and silicene/graphene. In the temperature range of 100-600 K, the thermal conductivity of our studied bilayer nanoribbons decreases with an increase in the temperature. Furthermore, we have investigated the dependence of our estimated thermal conductivity on the size of the considered nanoribbons. The thermal conductivities of both the nanoribbons are found to increase with an increase in the width of the structure. The thermal conductivity shows a similar increasing trend with the increase in the ribbon length, as well. Our results suggest that, the low thermal conductivity of our studied bilayer structures can be further decreased by nanostructuring. The significantly low thermal conductivity of the stanene/silicene heterobilayer and stanene bilayer nanoribbons realized in our study would provide a good insight and encouragement into their appealing prospect in the thermoelectric applications.

Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure

“…Ahammed et al 5 revealed that as the temperature rises from 100 to 700 K, the κ of stanene/2D-SiC heterostructure reduces from ~ 70 W/mK to ~ 24.81 W/mK. With increasing temperature from 100 to 600 K, the κ declines from ~ 365 W/mK to 150 W/mK for the stanene/Graphene heterostructure 41 , ~ 1964.71 W/mK to ~ 438.19 W/mK for the graphene/ heterostructure 43 , and ~ 9 W/mK to ~ 2 W/mK for the stanene/silicene hetero-bilayer 56 , which all are in well agreed with our findings. Moreover, similar outcomes were also reported for heterostructures based on MoS 2 and MoSe 2 57 , 58 .…”

Optical and thermal responses of silicene in Xene heterostructures

“…Although we carried out an indirect evaluation of the thermal response through the Raman spectroscopy, our results pave the way for the validation of the thermal properties of silicene. In particular, embedding silicene (or generally, other Xenes) in the heterostructure proves to be a viable layout to target thermoelectric applications as theoretically proposed 25,26 . We also establish a connection between the opto-thermal Raman response and the optical reflectance from differently configured silicene and silicenestanene heterostructures on silver in terms of an increased optical absorption in the visible spectral range.…”

High-Throughput Computations of Cross-Plane Thermal Conductivity in Multilayer Stanene

“…[31] This potential has been widely applied in thermal property calculations of stanene monolayers and heterostructures. [33][34][35][36] To further valid the empirical potential used in this work, in-plane thermal conductivity of stanene are calculated using nonequilibrium molecular dynamics (NEMD) simulation and compared to first-principles result. Five different system lengths of 20.1, 40.5, 81.3, 162.8 and 325.9 nm are used in the calculations.…”