A brief study concerning thermal transport properties of B-C-N monolayers and graphene/X nanoribbon heterojunctions: Influences of carbon concentration and mean temperature
DOI:
https://doi.org/10.31349/RevMexFis.72.051001Keywords:
B-C-Nmonolayers, graphene-based nanoribbon heterojunctions, thermal transport properties, NEMD simulationsAbstract
A wide variety of two-dimensional (2D) materials provide an optional route for manipulating heat fluxes at the nanoscale. Nowadays, 2D carbon-based materials have received important attention due to their adjustable transport properties by a controlled tuning of composition, junction, geometry, etc. In the present paper, we address the thermal transport properties of the B-C-N (Boron-Carbon-Nitride) monolayers and graphene/X (X=hBN, hSiC, and graphane) nanoribbon heterojunctions by performing non-equilibrium molecular dynamics simulations. Our results show that the carbon concentration modifies the thermal conductivity of B-C-N monolayers at a mean temperature of 300 K, producing values of 29.47, 28.94, and 16.58 W/m−K for concentrations of 90, 10, and 50%, respectively. Nevertheless, no major effect of carbon concentration on the temperature profile of B-C-N monolayers is observed. On the other hand, the mean temperature influences the interface thermal resistance and thermal conductivity of coplanar graphene/X nanoribbon heterojunctions, these variations are observed for the forward direction of the heat flux, modulating the temperature drop at the interface. Besides, graphene/hBN and graphene/graphane heterojunctions show a pronounced thermal rectification at a mean temperature below 300 K, compared to graphene/hSiC heterojunction. In which the heat fluxes present an asymmetry in the $j−\Delta$ curve, highlighting that the heat flux in the backward direction preferentially flows from X (hBN and graphane) to graphene nanoribbons.
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