Layered materials are composed of two-dimensional (2D) sheets, where the intra-layer bonds are strong, but the inter-layer bonds are weak The electronic structure and transport properties of the 3D stacks strongly depend on (i) the electronic structure of the individual layers and (ii) the number, orientation, and displacement of the layers. The theoretical treatment of multilayer materials is challenging, because of the large unit cells. Wave packet dynamics (WPD) calculations can handle realistic models containing tens of thousands of atoms even on a personal computer. The wave packet dynamical method (WPD) is a scattering experiment inside the computer: an incoming WP is "shot" into the localized potential representing a physical system and the time development of the WP is calculated. As an extension of the method, the free space kinetic energy operator can be replaced by the help of a dispersion relation calculated by ab-initio methods. The PhD work is to study the electronic- and transport properties of 3D heterostructures of different 2D materials.