Phonons and Thermal Conducting Properties of Borocarbonitride (BCN) Nanosheets

TL;DR

This study investigates the thermal stability, phonon behavior, and thermal conductivity of borocarbonitride (BCN) nanosheets, revealing their potential for thermal management and thermoelectric applications despite lower conductivity than graphene and BN.

Contribution

It provides the first detailed analysis of phonons and thermal properties of BCN monolayers across a wide temperature range using molecular dynamics simulations.

Findings

BCN monolayers exhibit asymmetric phonon density of states due to out-of-plane phonons.

BCN nanosheets retain more thermal conductivity at high temperatures compared to graphene and BN.

BCN's thermal properties make it suitable for thermal interface devices and thermoelectric applications.

Abstract

Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide range of temperatures using classical molecular dynamics simulations. Our results show that in contrast to the case of graphene and boron nitride monolayers, the out-of-plane phonons in BCN monolayers induce an asymmetry in the phonon density of states at all temperatures. Despite possessing lower thermal conducting properties compared to graphene and BN monolayers, the BCN nanosheets do not lose thermal conductivity as much as graphene and BN in the studied temperature range of 200-1000 K, and thus, the BCN nanosheets are suitable for thermal interface device applications over a wide range of temperatures. Besides their promising role in water splitting, the above results highlight the possibility of expanding the use of BCN 2D materials in thermal management applications and thermoelectrics.