Strain and Twist Engineering of Interfacial Thermal Transport in Homo- and Hetero-Interfaces of Graphene and Hexagonal Boron Nitride

TL;DR

This study predicts how mechanical strain and twist affect interfacial thermal conductance in graphene and h-BN interfaces, revealing distinct behaviors in homogeneous versus heterogeneous systems through atomistic simulations.

Contribution

It introduces a phenomenological model explaining the effects of strain and twist on thermal conductance in graphene/h-BN interfaces, supported by atomistic simulations.

Findings

Homogeneous graphene and h-BN interfaces show conductance reduction under strain and twist.

Heterogeneous graphene/h-BN interfaces are insensitive to twist but respond to strain.

A simple model captures the dependence of heat conductance on deformation.

Abstract

A dramatic difference between the vertical thermal conductance response of homogeneous and heterogeneous graphene/h-BN interfaces to external mechanical perturbations, is predicted. Homogeneous graphene and h-BN interfaces exhibit strong conductance reduction for both in-plane strain and interfacial twist. Conversely, the vertical thermal conductance of the heterogeneous graphene/h-BN junction is insensitive to twist deformations but shows significant increase or decrease under compressive or tensile strains, respectively. Our atomistic simulations predictions are rationalized by Fermi's golden rule and density of phonon modes analyses, indicating that vertical phonons and local stacking configurations have a central role in the interlayer heat transport behavior. A simple phenomenological model, based on local interlayer distance and stacking, captures well the dependence of vertical heat conductance on strain and twist deformations.