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

由于IV族和V族元素单分子层在元素周期表中的显着结构相似性和邻域性，IV族和V族元素的组合是否能够具有具有乐观性质的稳定纳米片结构引起了极大的研究兴趣。在这项工作中，我们进行了第一性原理模拟，以研究具有共价层间键合的褶皱蜂窝结构中氮化碳 (CN) 纳米片的弹性、振动和电子特性。已经证明，CN 纳米片的结构稳定性基本上由强夹层σ维持相对原子层中相邻碳原子之间的键合。揭示了双轴变形下面外方向的负泊松比和 CN 纳米片的极端面内刚度，仅略逊于单层石墨烯。此外，还探索了 CN 纳米片对拉伸应变的高度各向异性机械和电子响应。