Investigating MXene properties via simulated surface acoustic waves

MXenes are a class of 2D materials, consisting of transition metal carbides and nitrides. They have tremendous technological promise with applications ranging from energy storage, sensors, photocatalysis, and even neural electrodes. They can be single or multi-layer, terminated with a variety of functional groups, and free standing or supported on almost any substrate. In this presentation, we study the mechanical properties of single and multi-layer Ti3C2 MXene sheets via atomistic simulations. Specifically, we are interested in surface acoustic waves (SAWs), mechanical waves focused at the surface of a material which are coupled strongly to the electronic structure. We will discuss SAWs characteristics and propagation mechanisms in this 2D material as a function of the wave amplitude, sheet characteristics, and termination to infer their unique mechanical properties.