Thermal transport in graphene/stanene hetero-bilayer nanostructures with vacancies: an equilibrium molecular dynamics study

Abstract

In this study, we have performed equilibrium molecular dynamics simulations to model the thermal transport in nanometer sized graphene/stanene hetero-bilayer structures. Our simulations include the computation of thermal conductivity of pristine as well as defected structures containing several types of vacancies namely point vacancy, bi-vacancy and edge-vacancy. The room temperature thermal conductivity of the pristine 10 nm × 3 nm graphene/stanene hetero-bilayer is estimated to be 127.2 ± 13.8 W m⁻¹ K⁻¹. We have studied the impact of temperature and width of the sample on thermal transport in both pristine and defected nanoribbons. Thermal conductivity is found to decrease with the increasing temperature while it tends to increase with the increasing width. Furthermore, we have investigated the thermal conductivity of defected bilayers as a function of vacancy concentration within a range of 0.5% to 2% and compared those for pristine structures. A vacancy concentration of 2% leads to 50–70% reduction in the thermal conductivity of the pristine bilayer nanoribbons. Such a study provides a good insight into the optimization and control of thermal transport characteristics of the low dimensional graphene/stanene nanostructure based thermal and nanoelectronic devices.