Issue 6, 2023

Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene

Abstract

Using molecular statics simulations, we specifically focus on investigating the negative Poisson's ratio of the monolayer, few-layer, van der Waals, and ribbon penta-graphene. As a result, we provide evidence to show that the Poisson's ratio is the combination of bond stretching and angle rotating mechanism. The auxeticity of monolayer penta-graphene is due to the dominance of bond stretching. However, the significant effect of the angle rotating mechanism causes the enhancement of the in-plane Poisson's ratio of few-layer penta-graphene. Furthermore, the elongation of interlayer bonds results in a negative out-of-plane Poisson's ratio in few-layer penta-graphene. The strong dependence of Poisson's ratio on stacking configuration and number of layers was found. We also show that the van der Waals interaction slightly enhances the auxeticity of heterostructure penta-graphene. Finally, we discuss the significant effects of warped edges on the auxeticity of penta-graphene ribbons.

Graphical abstract: Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene

Supplementary files

Article information

Article type
Paper
Submitted
18 Jul 2022
Accepted
30 Dec 2022
First published
03 Jan 2023

Phys. Chem. Chem. Phys., 2023,25, 4528-4541

Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene

V. H. Ho, D. T. Ho, W. H. Shin and S. Y. Kim, Phys. Chem. Chem. Phys., 2023, 25, 4528 DOI: 10.1039/D2CP03275A

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