Mechanical and electronic coupling in few-layer graphene and hBN wrinkles: A first-principles study

Wrinkle engineering is an important pathway to develop novel functional devices of two-dimensional materials. By combining first-principles calculations and continuum mechanics modelling, we have investigated the wrinkling of few-layer graphene and hexagonal boron nitride (hBN) and provide a way to estimate their bending stiffness. For few-layer wrinkles under the same strain, the magnitude of structural deformation of each constituent layer gradually decreases from bottom to top layers, while interlayer interaction increases with increasing layer number. Comparing with monolayer wrinkles, the electronic properties of few-layer wrinkles are more sensitive to bending deformation as mechanical and electronic coupling induce charge redistribution at the wrinkles, making few-layer graphene and hBN wrinkles suitable for electromechanical system application.