Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3

Abstract

ABSTRACT Recently, carbon-based 2D nanomaterials have received significant attention because of their superior physical properties. In this investigation, the thermal conductivity (TC) and mechanical properties of graphene-like BC2, BC3 and B4C3 structures are systematically examined, using molecular dynamics (MD) simulations. For graphene-like BC2, BC3 and B4C3 structures, our MD results predict remarkably high thermal and mechanical properties. Especially, graphene-like BC3 structure indicates higher mechanical properties than graphene-like BC2 and B4C3 structures. Also, the mechanical properties of these graphene-like structures are investigated at four various temperatures from 200 to 900 K. Our results indicate that the mechanical properties of graphene-like structures gradually decrease as the temperature rises. In addition, the failure processes of graphene-like BC2, BC3 and B4C3 structures are examined at room temperature. According to the MD simulations, these graphene-like structures show brittle failure mechanism. In addition, graphene-like BC3 structure is more stretchable than other structures. Remarkably, non-equilibrium MD simulation results demonstrate ultra high TC values of graphene-like BC2, BC3 and B4C3 structures and so propose them for thermal management of polymeric materials or in nanoelectronics. Similar to the mechanical properties, graphene-like BC3 has higher TC value than others.