Durandurdu, Murat2024-03-282024-03-2820240022-3093https://doi.org/10.1016/j.jnoncrysol.2024.122916https://hdl.handle.net/20.500.12573/2032This 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.enginfo:eu-repo/semantics/closedAccessCarbon nitrideAmorphousGraphite-likearticle63114