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The existence of a new two dimensional CN2 structure was predicted usingab-initio molecular dynamics (AIMD) and density-functional theory calculations.It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in abuckling plane, isostructural to tetrahex-carbon allotrope. It isthermodynamically and kinetically stable suggested by its phonon spectrum andAIMD. This nanosheet has high concentration of N and contains N-N single bondswith an energy density of 6.3 kJ/g, indicating potential applications as highenergy density materials. It possesses exotic mechanical properties withnegative Poisson's ratio and an anisotropic Young's modulus. The modulus in thezigzag direction is predicted to be 340 N/m, stiffer than h-BN and penta-CN2sheets and comparable to graphene. Its ideal strength of 28.8 N/m outperformsthat of penta-graphene. The material maintains phonon stability upon theapplication of uniaxial strain up to 10% (13%) in the zigzag (armchair)direction or biaxial strain up to 5%. It possesses a wide indirect HSE band gapof 4.57 eV which is tunable between 3.37 - 4.57 eV through strain. Double-layerstructures are also explored. Such unique properties may have potentialapplications in high energy density materials, nanomechanics and electronics.

A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength