Electron Excitations in Planar Interfaces – EXCIPLINT

2D materials (graphene, hexagonal boron nitride, others) exhibit remarkable electronic properties which strongly depend on their chemical and physical environment. So, combining several 2D materials in the same heterostructure permits to modify and control their properties. In lateral heterostructures, the 2D flakes are connected by the edges in such a way that monodimensional junctions are created at the interfaces. Unfortunately, quantitative simulations of the electronic properties of these systems are too demanding as a consequence of their structural complexity. The aim of this theoretical project is to study electronic excitations in realistic lateral heterostructures. As first objective, it aims at developing an embedding-like method, inspired by techniques used in quantum transport which permit to combine the precision of advanced ab-initio calculations with the versatiltiy of semi-empirical models (tight-binding) which can be applied to thousands of atoms. Successively, the project aims at using this innovative method to study electron-hole excitations (excitons) in lateral heterostructures formed of graphene and hexagonal boron nitride. This will permit to explore the potentiality of such junctions as optoelectronic components in future generation devices.