Assessment of the Thermal Conductivity of BN-C Nanostructures

TL;DR

This study investigates how the interface structure, shape, and composition of hybrid BN-graphene nanostructures influence their thermal conductivity, revealing that interface details and dot concentration significantly affect heat transport.

Contribution

The paper introduces a parameterized Tersoff potential for simulating hybrid BN-graphene nanostructures and systematically analyzes how interface configurations impact thermal conductivity.

Findings

Zigzag interfaces yield higher parallel thermal conductivity than armchair.

Dot concentration and composition significantly influence thermal transport.

Embedded dot structures cause greater reduction in thermal conductivity than superlattices.

Abstract

Chemical and structural diversity present in hexagonal boron nitride ((h-BN) and graphene hybrid nanostructures provide new avenues for tuning various properties for their technological applications. In this paper we investigate the variation of thermal conductivity ($\kappa$) of hybrid graphene/h-BN nanostructures: stripe superlattices and BN (graphene) dots embedded in graphene (BN) are investigated using equilibrium molecular dynamics. To simulate these systems, we have parameterized a Tersoff type interaction potential to reproduce the ab initio energetics of the B-C and N-C bonds for studying the various interfaces that emerge in these hybrid nanostructures. We demonstrate that both the details of the interface, including energetic stability and shape, as well as the spacing of the interfaces in the material exert strong control on the thermal conductivity of these systems. For stripe superlattices, we find that zigzag configured interfaces produce a higher $\kappa$ in the direction parallel to the interface than the armchair configuration, while the perpendicular conductivity is less prone to the details of the interface and is limited by the $\kappa$ of h-BN. Additionally, the embedded dot structures, having mixed zigzag and armchair interfaces, affects the thermal transport properties more strongly than superlattices. Though dot radius appears to have little effect on the magnitude of reduction, we find that dot concentration (50% yielding the greatest reduction) and composition (embedded graphene dots showing larger reduction that h-BN dot) have a significant effect.