Amorphous carbon nitride (C3N4)

This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C ₃N ₄) 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 C ₃N ₄ crystal and is notably devoid of homopolar bonds. The estimated band gap for the amorphous C ₃N ₄ 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.