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

ABSTRACT: 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, MoS2-WS2 and MoSe2-WSe2, 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

SUBMITTER: Kumar H 

PROVIDER: S-EPMC4468582 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature