Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation

In recent years, graphene-like boron carbide and carbon nitride nanosheets have attracted remarkable attentions, owing to their semiconducting electronic nature outstanding mechanical heat transport properties. Graphene-like BC6N is an experimentally realized layered material most recently has been the focus of numerous theoretical studies. Interestingly, stable form monolayer remains unexplored limited information are known concerning its intrinsic physical Herein, on basis density functional theory (DFT) calculations we confirm that nanosheet shows a rectangular unitcell, in accordance with overlooked experimental finding. We found semiconductor 1.19 eV direct gap yields anisotropic excellent absorption visible light. First-principles results highlight exhibits ultrahigh tensile strength lattice thermal conductivity, outperforming all other fabricated 2D semiconductors. moreover develop classical molecular dynamic models for evaluation properties nanomembranes. The presented this work not only shed light configuration nanosheet, but also outstandingly appealing electronic, optical, conduction properties, extremely motivating further endeavors.