This project investigates the dramatic changes that can take place in the fundamental physical properties of layered materials when they are combined into heterostructures. Combining high performance and ultra-low power usage is the ultimate goal of materials technology for information processing, and this research has led to whole new paradigms including “spintronics” and “valleytronics”. Most recently, widespread attention has focused on “twistronics”, exploring how properties of 2D materials can be dramatically altered by stacking them together with judiciously chosen interlayer “twist” angles. For example, graphene becomes superconducting when the relative alignment of two layers is “twisted” by magic angles of a few degrees. In this project we will develop and apply simulation-based means to design 2DM heterostructures “ab initio” for application to electronic devices.