|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||2D Materials – Preparation, Properties & Applications
||Elastic Response and Strain Solitons Behavior of Molybdenum Ditelluride (MoTe2) Based 2D Van der Waals Heterostructure
||Aditya Dey, Shoieb Ahmed Chowdhury, Hesam Askari
|On-Site Speaker (Planned)
Advances in fabrication methods of 2D materials have resulted in innovative stacking techniques such as Van der Waals (vdW) heterostructures. By controlling the stacking parameters such as types of monolayer and relative rotation angle between two layers, their mechanical and electrical properties can be significantly altered. We employ a combination of molecular dynamics (MD) and Density Functional Theory (DFT) simulations to understand the effects of stacking orientation, and type in MoTe2-based vdW heterostructures. These systems include MoTe2 twisted bilayer and other vertical heterostructures namely MoTe2/graphene and \MoTe2/MoS2. We use DFT to obtain atomic scale information to develop accurate interlayer potentials needed for MD method. DFT results also present the band structure and optical spectrum of the MD predicted lattice mismatch induced intrinsic elastic deformation patterns. Using MD simulations we study the formation and propagation of strain solitons under applied strain and compare with pristine MoTe2 results.