Advanced DFT–NEGF Transport Techniques for Novel 2-D Material and Device Exploration Including HfS 2 /WSe 2 van der Waals Heterojunction TFET and WTe 2 /WS 2 Metal/Semiconductor Contact

We present, here, advanced density functional theory and nonequilibrium Green’s function (DFT–NEGF) techniques that we have implemented in our ATOmistic MOdeling Solver (ATOMOS) to explore transport in novel materials and devices, particularly in van der Waals (vdW) heterojunction transistors. We describe our methodologies using plane-wave DFT, followed by a Wannierization step, and a linear combi...