Negative Poisson's ratio (NPR) materials are functional and mechanical metamaterials that shrink (expand) longitudinally after being compressed (stretched) laterally. By using first-principles calculations, we found that Poisson's ratio can be tuned from near zero to negative by different stacking modes in van der Waals (vdW) graphene/hexagonal boron nitride (G/h-BN) superlattice. We attribute the NPR effect to the interaction of p z orbitals between the interfacial layers. Furthermore, a parameter calculated by analyzing the electronic band structure, namely, distance-dependent hopping integral, is used to describe the intensity of this interaction. We believe that this mechanism is not only applicable to G/h-BN superlattice but can also explain and predict the NPR effect in other vdW layered superlattices. Therefore, the NPR phenomenon, which was relatively rare in 3D and 2D materials, can be realized in the vdW superlattices by different stacking orders. The combinations of tunable NPRs with the excellent electrical/optical properties of 2D vdW superlattices will pave a novel avenue to a wide range of multifunctional applications.
Copyright © 2021 Xiaowen Li et al.