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• W2942168414 endingPage "742" @default.
• W2942168414 startingPage "733" @default.
• W2942168414 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." @default.
• W2942168414 created "2019-05-03" @default.
• W2942168414 creator A5020720606 @default.
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• W2942168414 creator A5065190539 @default.
• W2942168414 creator A5069067424 @default.
• W2942168414 date "2019-08-01" @default.
• W2942168414 modified "2023-10-03" @default.
• W2942168414 title "Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors" @default.
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• W2942168414 doi "https://doi.org/10.1016/j.carbon.2019.04.084" @default.
• W2942168414 hasPublicationYear "2019" @default.
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