Degree Name

Doctor of Philosophy


School of Engineering and Information Science


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.



Unless otherwise indicated, the views expressed in this thesis are those of the author and do not necessarily represent the views of the University of Wollongong.