Taming Electrons in 2D Materials: Influence of Substrates, Defects and Moire Superlattices

Abstract

Two-dimensional materials have been extensively studied in the last decade owing to the rich physics at reduced dimensions and their applications in electronics and optoelectronics. Controlled modifi cation of electronic structure is often desirable to engineer 2D materials for specifi c applications. In this thesis we use ab initio density functional theory (DFT) and GW calculations to study various intrinsic and extrinsic factors that modify the electronic properties of 2D materials. Intrinsic factors include the dependence of band structure on the number of layers and point defects in the material. Extrinsic factors include substrate screening effects and the introduction of a twist between the two layers of a bilayer material