Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding
arXiv:2104.14224 · doi:10.1007/s11467-021-1077-6
Abstract
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 \so\ 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.
arXiv commentRevised with minor corrections and addition of Supplementary Material
References in corpus (20)
- Electric Field Effect in Atomically Thin Carbon Films
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
- Van der Waals heterostructures
- Black phosphorus field-effect transistors
- 2D materials and van der Waals heterostructures
- Phosphorene: A New 2D Material with High Carrier Mobility
- Two and one-dimensional honeycomb structures of silicon and germanium
- Monolayer honeycomb structures of group IV elements and III-V binary compounds
- Dimensional crossover of thermal transport in few-layer graphene materials
- Review of borophene and its potential applications
- Ab initio GW many-body effects in graphene
- Graphene Versus MoS2: a Short Review
- Strong covalent bonding between two graphene layers
- Mechanics and Tunable Bandgap by Straining in Single-Layer Hexagonal Boron-Nitride
- Carbon Phosphide Monolayer with Superior Carrier Mobility
- Intrinsic Negative Poisson's Ratio for Single-Layer Graphene
- Strain engineering of ion migration in LiCoO2
- Cooperative domain type interlayer -bond formation in graphite
- Structural and electronic properties of Al nanowires: an ab initio pseudopotential study