Quantum transport in confined graphene: role of defects, substrate and contacts

Abstract

This PhD study investigates at an atomistic level the role of non-ideality on the electronic structure and quantum transport properties of systems based on graphene, with a specific focus on confined structures that could serve for a plausible device operation. An atomic reconstruction takes place for the encapsulation of localized or extended modifications of the structural and electronic symmetry that go beyond phenomenological approaches. Three different types of atomic/structural and electronic perturbations are considered: a) perturbations induced by defects in the atomic lattice, b) perturbations induced by the interaction with the substrate, and c) perturbations induced by the coupling with the metallic contacts. Numerical codes are implemented based on state-of-the-art Schroedinger/Poisson methodologies for the calculation of the quantum transport.