Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding

Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV -V elemental monolayers, whether combination elements could have stable nanosheet structures with optimistic properties has attracted great research interest. In this work, we performed first-principles simulations investigate elastic, vibrational electronic carbon nitride (CN) puckered honeycomb structure covalent interlayer bonding. It been demonstrated that stability CN is essentially maintained by strong \so\ bonding between adjacent atoms opposite atomic layers. A negative Poisson's ratio out-of-plane direction under biaxial deformation, extreme in-plane stiffness nanosheet, only slightly inferior monolayer graphene, are revealed. Moreover, highly anisotropic mechanical response tensile strain explored.