Graphene-like lattices consisting of neighboring elements of boron, carbon and nitrogen are currently among the most attractive two-dimensional (2D) nanomaterials. Most recently, a novel graphene-like lattice with a BC2N stoichiometry has been grown over nickel catalyst via molecular precursor. Inspired by this experimental advance and exciting physics of h-BxCyNz lattices, herein extensive theoretical calculations are carried out to investigate physical properties of three different h-BC2N lattices. Density functional theory (DFT) results confirm direct-gap semiconducting electronic nature of the BC2N monolayers. In this work, state-of-the-art models based on the machine-learning interatomic potentials (MLIPs) are employed to elaborately explore the mechanical/failure and heat transport properties of various BC2N monolayers under ambient conditions. Outstanding accuracy of the developed MLIP-based classical models are confirmed by comparing the estimations with those by DFT. MLIP-based models are also found to outperform empirical interatomic potentials. It is shown that while the mechanical/failure responses are close for different BC2N lattices, the change of an atomic configuration can result in around four-fold differences in the lattice thermal conductivity. The obtained results confirm the robustness of MLIP-based models and moreover provide an extensive vision concerning the critical physical properties of the BC2N nanosheets and highlight their outstanding heat conduction, mechanical, and electronic characteristics.
- Thermal conductivity