Thermal conductivity of boronated-holey graphene under mechanical strain: Insights from molecular dynamics

Abstract

Non-equilibrium molecular dynamics is used to elucidate the thermal properties of 2D boronated-holey graphene (C2B) nanostructures under different mechanical strain levels. First, the thermal conductivity of strain-free monolayers was explored over a wide range of sheet width and length and system temperature. At room temperature, the thermal conductivity of C2B was calculated to be ∼40 W/(m.K) which was lower than its C2N counterpart with k = ∼60 W/(m.K).Next, the thermal conductivity of C2B (and C2N) monolayer was examined under both uniaxial and biaxial tensile strains. Interestingly, the thermal conductivity shows a maximum in both types of strains. Further examinations revealed that the rippling in C2B (C2N) decreases under applying strain up to 2 % (12 %) and 2–6% (4 %) for uniaxial and biaxial strains, respectively, which is responsible for the primarily enhanced thermal conductivities. Finally, a machine-learning model was applied to estimate the thermal conductivity of C2B at desired length and strain level.