Research Information System
High Pressure Research, vol.45, no.2, pp.124-136, 2025 (SCI-Expanded)
The high-pressure behavior of triazine-based amorphous C₃N₄, initially exhibiting a chemically ordered, graphite-like structure, was investigated using ab initio molecular dynamics simulations. Our study reveals a pressure-induced transition to a high-density amorphous (HDA) phase characterized by increased coordination number for carbon (3.88) and nitrogen (2.93) atoms. This transition occurs gradually over a broad pressure range, initiated by the breakdown of chemical ordering and the formation of homopolar C–C and N–N bonds, which persist in both the HDA and recovered phases. The recovered phase retains elevated coordination numbers (C: 3.25, N: 2.46) but loses its initial graphite-like topology, evolving into a three-dimensional network structure. Electronic structure analysis reveals semiconducting behavior in the HDA phase and n-type semiconductor characteristics in the recovered phase.