Transport properties in partially overlapping van der Waals junctions through a multiscale investigation

van der Waals heterostructures are promising candidates for bringing the materials-on-demand paradigm into reality [F. Capasso, Science 235, 172 (1987)], since their electrical properties can be engineered by playing on the several available degrees of freedom, as the number of layers, the materials, and the order in which they are stacked. In the present work we present ab initio and transport simulations of five different homoand heterostructures based on two-dimensional materials, using a multiscale computational platform to compute the out-of-plane transmission coefficients. This information can be relevant for a wide range of applications, from nanoscale devices to inkjet-printed circuits based on two-dimensional materials. Each structure has been investigated considering several parameters as the stacking sequence and orientation, as well as the different overlappings between the flakes. We have found that, while transmission across the junction is not significantly influenced by the degree of overlap between the flakes, the different stacking orientation plays a more relevant role.