Understanding thermal transport in asymmetric layer hexagonal boron nitride heterostructure

Abstract

In this work, thermal transport at the junction of an asymmetric layer hexagonal boron-nitride (h-BN) heterostructure is explored using a non-equilibrium molecular dynamics method. A thermal contact resistance of 3.6 × 10−11 K · m2 W−1 is characterized at a temperature of 300 K with heat flux from the trilayer to monolayer regions. The mismatch in the flexural phonon modes revealed by power spectra analysis provides the driving force for the calculated thermal resistance. A high thermal rectification efficiency of 360% is calculated at the layer junction surpassing that of graphene. Several modulators, i.e. the system temperature, contact pressure and lateral dimensions, are applied to manipulate the thermal conductance and rectification across the interfaces. The predicted thermal rectification sustains positive correlations with temperature and phonon propagation lengths with little change to the coupling strength.