ECCOMAS 2024

Tunable Morphology and Mechanical Behaviors in Interlayer-Bonding Twisted and Strained Bilayer Graphene

  • Liu, Siyu (Xi’an Jiaotong University)

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Moiré patterns, arising from lattice mismatches in two-dimensional (2D) materials, arising widely tunable thermal, mechanical, electronic and optical properties 1. To further enrich their functionality, interlayer bonding can be introduced into moiré patterns, such as interlayer bonding twisted bilayer graphene (IB-TBG) and interlayer bonding strained bilayer graphene (IB-SBG). For IB-TBG, existing works on moiré patterns needs general rules for the mechanical properties with different twisted angles. And as for IB-SBG, there is a lack of reports, and a series of investigations are required. In this report, in-plane and interlayer mechanical behaviors of hydrogenated IB-TBG, and the tunable wrinkle patterns in moiré patterns of IB-SBG are systematically investigated via MD simulation. For IB-TBG, interlayer bonding density plays a crucial role in determining the in-plane and interlayer shear mechanical properties. Furthermore, a modified deformable tension–shear model DTS model is proposed to identify the two failure modes well, i.e., the failure of interlayer bonding (Mode I) and fracture of graphene sheet (Mode G). For IB-SBG, the ability to generate diverse and tunable wrinkle patterns were demonstrated through a “stretch-crosslink-release” strategy. Three energetically favorable wrinkle patterns are identified, including herringbone, irregular hexagon and honeycomb patterns. Furthermore, strain engineering is employed to generate a series of new patterns by precisely adjusting the biaxial strain applied to IB-SBG. In a word, the results of IB-TBG presented herein yield useful insights for designing and tuning the mechanical properties. And the current approach in achieving tunable multi-stable morphologies in IB-SBG holds great promise for enabling novel optoelectronic applications using bilayer graphene systems. REFERENCES [1] He, F., Zhou, Y., Ye, Z., Cho, S. H., Jeong, J., Meng, X. and Wang, Y., Moire Patterns in 2D Materials: A Review. ACS Nano, 15 (4): 5944-5958, 2021. [2] Sorokin, P. B. and Yakobson, B. I., Two-Dimensional Diamond-Diamane: Current State and Further Prospects. Nano Letters, 21 (13): 5475-5484, 2021.