Elastic Deformations in 2D van der waals Heterostructures and their Impact on Optoelectronic Properties: Predictions from a Multiscale Computational Approach

Recent technological advances in the isolation and transfer of different 2-dimensional (2D) materials have led to renewed interest in stacked Van der Waals (vdW) heterostructures. Interlayer interactions and lattice mismatch between two different monolayers cause elastic strains, which significantly affects their electronic properties. Using a multiscale computational method, we demonstrate that significant in-plane strains and the out-of-plane displacements are introduced in three different bilayer structures, namely graphene-hBN, MoS(2)-WS(2) and MoSe(2)-WSe(2), due to interlayer interactions which can cause bandgap change of up to ~300 meV. Furthermore, the magnitude of the elastic deformations can be controlled by changing the relative rotation angle between two layers. Magnitude of the out-of-plane displacements in graphene agrees well with those observed in experiments and can explain the experimentally observed bandgap opening in graphene. Upon increasing the relative rotation angle between the two lattices from 0° to 10°, the magnitude of the out-of-plane displacements decrease while in-plane strains peaks when the angle is ~6°. For large misorientation angles (>10°), the out-of-plane displacements become negligible. We further predict the deformation fields for MoS(2)-WS(2) and MoSe(2)-WSe(2) heterostructures that have been recently synthesized experimentally and estimate the effect of these deformation fields on near-gap states.