Durandurdu, Murat2025-09-252025-09-2520240022-30931873-4812https://doi.org/10.1016/j.jnoncrysol.2024.122916https://hdl.handle.net/20.500.12573/3229This 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.eninfo:eu-repo/semantics/closedAccessCarbon NitrideAmorphousGraphite -LikeArticle10.1016/j.jnoncrysol.2024.1229162-s2.0-85187953396