Simulating Strain in 2D Materials with COMSOL Multiphysics

• Bryson Krieger, Physics, University of Delaware

• Anderson Janotti, Materials Science and Engineering, University of Delaware

Two-dimensional (2D) transition-metal dichalcogenides (TMD or TMDC) have been found in the last twenty years to have interesting properties, especially in the ultra-thin limit of a monolayer. The more these materials are studied the more important it is to learn how these materials can handle strain and how much strain each TMD can handle. This is due to how different strains can then change electronic properties in these materials. Computer simulations have played a key role in unveiling the microscopic properties of these materials, guiding experimental characterization. Using the computer software COMSOL Multiphysics we investigated the effects of strain in a 2D TMD due to textured substrates, such as waveguides. This poster tests and discusses the results when a 2D TMD, MoS2, membrane is placed onto a three dimensional (3D) waveguide that is meant to create a deformation in the membrane resulting in strain. The goal is to predict the strain in a 2D monolayer when placed on textured substrates, based on elastic constants obtained from first-principle calculations. Strained regions are expected to attract defects that act as single-photon emitters for quantum communication.