Stability, electronic, optical, and thermal properties of 3D and quasi-2D C 3 N 4 structures: Insights from DFT and AIMD

Key Points

• Stability is a critical aspect for both 3D and quasi-2D carbon structures, affecting their potential applications.
• The electronic properties reveal significant variations, which depend on the dimensionality of the carbon structures.
• Density functional theory and ab initio molecular dynamics were employed to investigate the materials comprehensively.
• Insights into thermal and optical properties may enable advancements in material design for electronics.