Carbon nanotubes at bilayer in-plane graphene/hBN with interlayer twist angles abnormally enhance its interlayer stress transfer

Abstract

Summary: A possibility of unprecedented architecture may be opened up by combining both vertical and in-plane heterostructures. It is fascinating to discover that the interlayer stress transfer, interlayer binding energy, and interlayer shear stress of bi-layer Gr/hBN with CNTs heterostructures greatly increase (more than 2 times) with increase the numbers of CNTs and both saturate at the numbers of CNTs = 3, but it causes only 10.92% decrease in failure strain. By analyzing the crack propagations and Von-Mises stress, we find that this abnormal enhancement in interlayer stress transfer and toughness originates from the localization of the stress fields arising from misfit dislocations and their out-of-plane deformations at the joints of CNTs and B-Gr/hBN heterostructures. Our discoveries hold great importance in comprehending the mechanical interfacial characteristics of bi-layer Gr/hBN and are anticipated to spark a great deal of curiosity in investigating its novel physics and potential uses.

Keywords

• Density functional theory
• Applied Mechanics
• Mechanical property
• Computational materials science