Gayani Nadeera Pallewela

Twisted van der Waals (vdW) materials, such as graphene and transition metal dichalcogenides (TMDs), exhibit interesting electronic properties when stacked at small twist angles. For these systems, the interplay between lattice mismatch and the delicate balance between interlayer and intralayer vdW forces makes the relaxation of the atomic positions a generic feature leading to many implications for their physical properties. Therefore, an accurate representation of the relaxation is necessary. Various theoretical and computational methods can be employed to investigate atomic relaxation in these materials, with molecular dynamics simulations being a widely used approach. In this theoretical work, we examine the effect of structural relaxation and changes in the electronic band structures of small angle twisted van der Waals heterostructures.