Phonon modes contribution in thermal rectification in graphene-C3B junction: A molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to analyze how different phonon modes contribute to thermal rectification in a graphene-C3B junction, revealing the dominant role of the Y mode and temperature-dependent behaviors.

Contribution

It provides new insights into phonon mode contributions to thermal rectification in graphene-C3B junctions using detailed molecular dynamics analysis.

Findings

Y phonon mode exhibits high positive thermal rectification

X and Z modes show small negative rectification

Thermal rectification increases sharply for Y mode beyond 30 K

Abstract

In this work using non-equilibrium molecular dynamics simulation we implement a series of simulation under positive and negative temperature gradient in order to investigate the thermal rectification in the graphene C3B junction GCB. The dependence of thermal rectification on temperature difference between the hot and the cold baths is obtained. The important quantity that we present here is the inplanes and out of plane phonon modes contribution in the thermal rectification. We see that the Y mode has high and positive thermal rectification while that the X and Z modes have small and negative thermal rectifications. Thermal rectification for Y mode increases sharply beyond T 30 K to 150 but for X and Z modes decrease slowly by increasing T Our results show that Y mode has major role in the thermal rectification Moreover the underlying mechanisms that leads to the thermal rectification and also Kapitza resistance at the interface are studied via the phonon density of states DOS