Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC 3 and BC 6 N semiconductors

Bohayra Mortazavi, Masoud Shahrokhi, Mostafa Raeisi, Xiaoying Zhuang, Luiz Felipe C. Pereira, Timon Rabczuk

Research output: Contribution to journalArticle

25 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)733-742
Number of pages10
JournalCarbon
Volume149
DOIs
Publication statusPublished - 2019 Aug 1

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ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

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