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

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.

KEYWORDS:

• Graphene-like structures
• molecular dynamics
• mechanical properties
• thermal conductivity

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This research is funded by the Scientific and Technological Research Council of Turkey (TÜBİTAK) under [grant number 118M726].