Two Novel C(3)N(4) Phases: Structural, Mechanical and Electronic Properties

We systematically studied the physical properties of a novel superhard (t-C(3)N(4)) and a novel hard (m-C(3)N(4)) C(3)N(4) allotrope. Detailed theoretical studies of the structural properties, elastic properties, density of states, and mechanical properties of these two C(3)N(4) phases were carried out using first-principles calculations. The calculated elastic constants and the hardness revealed that t-C(3)N(4) is ultra-incompressible and superhard, with a high bulk modulus of 375 GPa and a high hardness of 80 GPa. m-C(3)N(4) and t-C(3)N(4) both exhibit large anisotropy with respect to Poisson’s ratio, shear modulus, and Young’s modulus. Moreover, m-C(3)N(4) is a quasi-direct-bandgap semiconductor, with a band gap of 4.522 eV, and t-C(3)N(4) is also a quasi-direct-band-gap semiconductor, with a band gap of 4.210 eV, with the HSE06 functional.