Modeling of quantum transport in devices based on heterostructures of two-dimensional materials

Modern fundamental research in the field of electronics is focused on finding the best combinations of materials that make a device small, scalable, energy- efficient and fast. Heterostructures of two-dimensional materials are very promising platforms for such electronic devices, as they enable engineering of materials properties and show relatively high mobility. However, because simulating these structures requires incorporating quantum processes and often ab-initio methods, it is sometimes hard to reproduce experimental setups. This thesis aims to add some more theoretical techniques to the ones available in the field, in the particular cases of electron transport in both lateral and vertical heterostructures of two-dimensional materials. Multiscale modelling bringing a tight binding parametrization for the heterostructures is carried out, and by means of either ballistic or non-ballistic NEGF self-consistent Schroedinger-Poisson solvers, the performance of different building blocks for modern electron devices is assessed.