Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding
Hao Cheng1,2, Jin-Cheng Zheng1,2()
1. Department of Physics and the Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Xiamen University, Xiamen 361005, China 2. Department of Physics, Xiamen University Malaysia, 439000 Sepang, Selangor, Malaysia
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.
. [J]. Frontiers of Physics, 2021, 16(4): 43505.
Hao Cheng, Jin-Cheng Zheng. Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding. Front. Phys. , 2021, 16(4): 43505.
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