Speaker
Description
Graphene on hexagonal boron nitride heterostructures (G/BN) are moire systems that have attracted interest over the last decade as high-quality device platforms hosting topological and Coulomb interaction-driven phenomena. In this talk, I will present theory and code development efforts from our research group on atomistic modeling of G/BN and related moire systems. At its backbone, we use LAMMPS together with GRABNES for large-scale atomic simulations, aiming for systematic refinement of both atomic and electronic structure of G/BN systems. We discuss a few example cases, especially among those exhibiting nearly flat bands, where the band gaps resulting from moire effects and lattice relaxations interplay with electric fields to give rise to valley-resolved topological bands.