Research on correlation of mechanical behavior of multilayer in-plane graphene/hexagonal boron nitride heterostructures in the presence of Stone-Wales defects and interlayer sp3 bonds with multiple physical fields

Abstract The integration of vertical and in-plane heterostructures will generate unexpected structures that may trigger novel physical properties. By introducing interlayer sp3 bonds, the multilayer in-plane graphene/h-BN heterostructures are gradually changed to “quasi three-dimensional” structure. Different cases of mechanical properties of quasi three-dimensional structure have been investigated by MD simulations, including the different orientations of SW defect, different sp3 bonds fraction and distance between sp3 bond and SW defect. The results show the delamination failure and in-plane failure appear in multilayer staggered stacked heterostructure subjected external force due to complex out-of-plane stresses (interlayer bonds and vdW interaction) and in-plane stresses. The adverse coupling effect of SW defects and sp3 bond on mechanical properties of quasi three-dimensional structure can be expedited by the interconnection of multiple physical fields (tensile strain and temperature). SW defect has no effect on the Young’s modulus of the quasi three-dimensional but can affect greatly the tensile stress and strain. The sp3 bond will produce a “defect amplification effect” on SW defects, and the “defect amplification effect” decreases with the increase of the distance between them. Our findings suggest a feasible approach to control performance and stability graphene and other two-dimensional materials by introducing defect coupling method and changing spatial configuration angle.