Buckletronics: how compression-induced buckling affects the mechanical and electronic properties of sp 2 -based two-dimensional materials

Author:

Lopez-Suarez Miquel1,Lleopart Genis1,Morales-Salvador Raul1,Moreira Ibério de P. R.1,Bromley Stefan T.12ORCID

Affiliation:

1. Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTC), Universitat de Barcelona,c/ Martí i Franquès 1-11, 08028 Barcelona, Spain

2. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig de Lluís Companys, 23, 08010 Barcelona, Spain

Abstract

We explore the mechanical and electronic response of sp 2 -based two-dimensional materials under in-plane compression employing first principles density functional theory-based calculations. Taking two carbon-based graphynes (α-graphyne and γ-graphyne) as example systems, we show that the structures of both two-dimensional materials are susceptible to out-of-plane buckling, which emerges for modest in-plane biaxial compression (1.5–2%). Out-of-plane buckling is found to be more energetically stable than in-plane scaling/distortion and significantly lowers the in-plane stiffness of both graphenes. The buckling also gives rise to in-plane auxetic behaviour in both two-dimensional materials. Under compression, the induced in-plane distortions and out-of-plane buckling also lead to modulations of the electronic band gap. Our work highlights the possibility of using in-plane compression to induce out-of-plane buckling in, otherwise planar, sp 2 -based two-dimensional materials (e.g. graphynes, graphdiynes). We suggest that controllable compression-induced buckling in planar two-dimensional materials (as opposed to two-dimensional materials, which are buckled due to sp 3 hybridization) could provide a route to a new ‘buckletronics’ approach for tuning the mechanical and electronic properties of sp 2 -based systems. This article is part of a discussion meeting issue ‘Supercomputing simulations of advanced materials’.

Funder

Ministerio de Ciencia e Innovación

Publisher

The Royal Society

Subject

General Physics and Astronomy,General Engineering,General Mathematics

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Supercomputing modelling of advanced materials: preface;Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences;2023-05-22

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