Atomic structure and properties of amorphous boron carbon nitride (BC2N): An ab initio study

Durandurdu M.

Materials Chemistry and Physics, vol.333, 2025 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 333
  • Publication Date: 2025
  • Doi Number: 10.1016/j.matchemphys.2025.130393
  • Journal Name: Materials Chemistry and Physics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: ab initio, Amorphous, Boron carbonitride, Energy, Graphite-like
  • Abdullah Gül University Affiliated: Yes

Abstract

This study investigates the atomic structure and properties of amorphous boron carbon nitride (a- BC2N) using ab initio molecular dynamics simulations. Structural analysis reveals a layer-like topology with varied bonding environments. Unlike the ordered alternating C–C and B–N layers found in the lowest-energy crystalline BC2N structure, a-BC2N features a solid-solution-like arrangement, with B, C, and N atoms randomly distributed within each layer. This randomness gives rise to small, distinct C-rich and BN-rich domains and irregular short zigzag chains of C–C and B–N bonds within each layer. Electronic structure analysis suggests that a-BC2N is likely a semiconductor. Mechanically, a-BC2N displays properties typical of layered materials but with an enhanced bulk modulus.