Physics and Chemistry of 2D Materials: Simulations

Two-dimensional (2D) materials have gained a lot of attention in the past decade, because of their extraordinary properties, often complementary to their bulk forms. The most striking example is graphene with Dirac cones, massless Dirac fermions, and topological and superconducting properties in the bilayer form with magic twist angles. Beside graphene, to date, there is a large variety of 2D materials, including inorganic transition-metal dichalcogenides (TMDC), organic 2D polymers, or mixed 2D perovskites, to mention just a few. In our group, we study these materials and their physical and chemical properties from first-principles simulations. In this talk, I will outline some of the group’s activities, especially in collaborations with experimental partners. The selected topics will cover optoelectronic properties TMDC heterostructures with 2D perovskite, single-metal catalysts inside graphene-like host, and sensing properties of SnP3.