Structural, electronic and optical properties of nano-structural BNC3 alloys

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Fundamental properties of a hypothetical BNC3 nano-alloy comprised of covalently linked tetrahedral “B–N–C3″ units are studied using density functional theory. In analogy with the recently synthesized “silicon-like” AlPSi3 the BNC3 alloy adopts a near-cubic symmetry with lattice parameter slightly larger (∼1%) than that of diamond, and bulk modulus slightly larger than that of c-BN but smaller than that of diamond. The compound is predicted to be stable relative to its elemental constituents, but metastable relative to disproportionation into cubic BN and carbon (diamond). Orientationally disordering the “B–N–C3″ slightly increases the energy while the corresponding random alloy is found to be significantly less stable. The direct/indirect band gaps of ordered BNC3 are found to be 6.38 and 4.72 eV–5% and 8% smaller in diamond, respectively, leading to a moderate increase in the absorption coefficient over the 6–10 eV range, and a ∼0.4 eV red shift in the absorption edge compared with diamond. Infrared and Raman spectra calculated using density functional perturbation theory exhibit rich vibrational structure compared to diamond.

Original languageEnglish (US)
Pages (from-to)188-197
Number of pages10
StatePublished - May 2021


  • Absorption coefficient
  • Boron carbon nitrogen
  • Compression
  • Density functional theory
  • Diamond-like
  • Super-hard

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)


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