Low-compressibility and hard material carbon nitride imide C 2N 2(NH): First principles calculations

Abstract

First principles calculations are performed to investigate the structural, mechanical, and electronic properties of C 2N 2(NH). Our calculated lattice parameters are in good agreement with the experimental data and previous theoretical values. Orthorhombic C 2N 2(NH) phase is found to be mechanically stable at an ambient pressure. Based on the calculated bulk modulus and shear modulus of polycrystalline aggregate, C 2N 2(NH) can be regarded as a potential candidate of ultra-incompressible and hard material. Furthermore, the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli. Density of states and electronic localization function analysis show that the strong C–N covalent bond in CN 4 tetrahedron is the main driving force for the high bulk and shear moduli as well as small Poisson's ratio of C 2N 2(NH).