Variations in the electronic and chemical properties of van der Waals heterostructures

In this thesis, a systematic study is performed on the formation of van der Waals heterostructures using dispersion-corrected density functional theory calculations within the generalised gradient approximation (GGA). Initially, an understanding of the current landscape of two-dimensional (2D) single layer materials was developed for a few selected compounds. Namely, graphene, boron nitride, metal dichalcogenides, and stanene are reviewed in the literature. Following the review, combinations of these materials are then modelled for bilayer and trilayer heterostructures, to understand the interactions and establish general principles for custom-designed van der Waal heterostructures.