Amorphous carbon nitride (C3N4)

Durandurdu M.

Journal of Non-Crystalline Solids, vol.631, 2024 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 631
  • Publication Date: 2024
  • Doi Number: 10.1016/j.jnoncrysol.2024.122916
  • Journal Name: Journal of Non-Crystalline Solids
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Amorphous, Carbon nitride, Graphite-like
  • Abdullah Gül University Affiliated: Yes

Abstract

This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on an amorphous boron nitride configuration. The study reveals crucial insights into the mean coordination number for C and N atoms within the amorphous structure. With values of 2.95 for C atoms and 2.21 for N atoms, these coordination numbers closely resemble those observed in graphite-like crystals. The local structure of the amorphous network exhibits similarities to the triazine-based graphitic C3N4 crystal and is notably devoid of homopolar bonds. The estimated band gap for the amorphous C3N4 model is 1.2 eV, representing a significant reduction compared to the crystal structure, which exhibits a band gap of about 2.93 eV as determined through GGA+U calculations.