Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs

TL;DR

This study uses molecular dynamics simulations to analyze how the geometry of graphene nanoribbon springs affects their mechanical, thermal, and electromechanical properties, revealing design strategies for stretchable nanodevices.

Contribution

It introduces a detailed computational analysis of GNRS, highlighting the impact of shape and design parameters on their physical properties, including stretchability and flexoelectricity.

Findings

Horseshoe-shaped GNRS outperforms kirigami in stretchability.

Thermal conductivity can be effectively tuned via geometry.

Flexoelectric polarization is induced by bending, with higher coefficients than graphene.

Abstract

Recent experimental advances [Liu \textit{et al., npj 2D Materials and Applications}, 2019, \textbf{3}, 23] propose the design of graphene nanoribbon spring (GNRS) to substantially enhance the stretchability of pristine graphene. GNRS is a periodic undulating graphene nanoribbon, where undulations are of sinus or half-circles or horseshoe shapes. Besides those, GNRS geometry depends on design parameters, like pitch's length and amplitude, thickness and joining angle. Because of the fact that parametric influence on the resulting physical properties are expensive and complicated to be examined experimentally, we explore the mechanical, thermal and electromechanical properties of GNRS using molecular dynamics simulations. Our results demonstrate that horseshoe shape design of GNRS (GNRH) can distinctly outperform the graphene kirigami design concerning the stretchability. The thermal conductivity of GNRS were also examined by developing a multiscale modeling, which suggests that the thermal transport along these nanostructures can be effectively tuned. We found that however, the tensile stretching of GNRS and GNRH does not yield any piezoelectric polarization. The bending induced hybridization change results in a flexoelectric polarization, where the corresponding flexoelectric coefficient is $25\%$ higher than graphene. Our results provide a comprehensive vision to the critical physical properties of GNRS and may help to employ the outstanding physics of the graphene to design novel stretchable nanodevices.