Ab-initio simulations of next-generation devices made of 2D or topological-insulator materials

The purpose of this doctoral research is to explore the properties of new 2-D and topological insulator (TI) materials. These materials are interesting candidates for CMOS scaling, either for sub 10 nm gate length MOSFET transistors or novel devices such as Tunnel-FETS. The materials and devices will be simulated using an existing dissipative localized-orbital-basis Ab-Initio Atomistic NEGF algorithm. Part of the research comprises the development of code for the simulation of the underlying building blocks of the device simulation, using Density-Functional-Theory and the maximally-localized Wannier-function method.