Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC${}_3$ and BC${}_6$N semiconductors

Abstract

Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C${}_3$N) and boron-carbide (BC${}_3$) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC${}_6$N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC${}_3$ and BC${}_6$N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC${}_3$ and BC${}_6$N monolayers. Our first principles results reveal that BC${}_3$ and BC${}_6$N present high elastic moduli of 256 and 305 N/m, and tensile strengths of 29.0 and 33.4 N/m, with room temperature lattice thermal conductivities of 410 and 1710 W/m.K, respectively. Notably, the thermal conductivity of BC${}_6$N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC${}_3$ and BC${}_6$N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC${}_3$ and BC${}_6$N occur in the visible range of the electromagnetic spectrum. Our results reveal outstandingly high mechanical properties and thermal conductivity along with attractive electronic and optical features of BC${}_3$ and BC${}_6$N nanosheets and present them as promising candidates to design novel nanodevices.

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