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

Ho, Viet Hung, Ho, Tam and Shin, Won Ho (2023) Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene. Physical Chemistry Chemical Physics, 25 (6). pp. 4258-4541. ISSN 1463-9076

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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.

Item Type: Article
Additional Information: Funding information: We gratefully acknowledge the support from the Basic Research Laboratory Support Program (GrantNo.2021R1A4A1033224) of the National Research Foundation of Korea funded by the Korean government (MSIT). We also acknowledge with gratitude the supercomputing resources of the UNIST Supercomputing Center.
Subjects: F200 Materials Science
Department: Faculties > Engineering and Environment > Mechanical and Construction Engineering
Depositing User: John Coen
Date Deposited: 25 Jan 2023 08:45
Last Modified: 03 Jan 2024 03:30

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