Intrinsic auxeticity and mechanical anisotropy of Si9C15 siligraphene

TL;DR

This study reveals that Si9C15 siligraphene exhibits intrinsic negative Poisson's ratios and mechanical anisotropy, with potential for strain-tunable electronic properties, making it a promising multifunctional 2D material.

Contribution

First comprehensive analysis of the intrinsic auxeticity and anisotropic mechanical and electronic properties of monolayer Si9C15 siligraphene using atomistic simulations.

Findings

Si9C15 siligraphene has intrinsic negative Poisson's ratios.

The material exhibits anisotropic fracture strains and stretchability.

Strain engineering can modulate its electronic bandgap.

Abstract

The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was synthesised very recently, which exhibits an excellent semiconducting behaviour. In this work, we investigate the mechanical properties of Si9C15 siligraphene by using atomistic simulations including density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Both methods confirm the existence of intrinsic negative Poisson's ratios in Si9C15 siligraphene, which, as illustrated by MD simulations, is attributed to the tension-induced de-wrinkling behaviours of its intrinsic rippled configuration. Different de-wrinkling behaviours are observed in different directions of Si9C15 siligraphene, which result in the anisotropy of its auxetic property. The fracture property of Si9C15 siligraphene is similarly anisotropic, but relatively large fracture strains are observed in different orientations, indicating the stretchability of Si9C15 siligraphene. The stretchability together with the strain-sensitive bandgap of Si9C15 siligraphene observed in DFT calculations indicates the effectiveness of strain engineering in modulating its electronic property. The combination of unique auxetic property, excellent mechanical property and tunable electronic property may render Si9C15 siligraphene a novel 2D material with multifunctional applications.