Highly Efficient Atomistic Simulations of Laterally Inhomogeneous Devices Using the Non-equilibrium Green’s Function Method^*

This work presents a highly efficient method for performing quantum transport simulations of inhomogeneous devices in the direction of transport. The key technology utilized is the heterostructure mode-space method, which is specifically designed to reduce the size of the Hamiltonian for each section of devices that exhibit lateral inhomogeneity in terms of atom species, cross-sectional areas, defects, and irregular surfaces, and other factors. The method applied to various inhomogeneous structures is showcased in this work, including III-V heterostructure tunnel field effect transistors (FETs), 2D vertical bilayer FETs, nanowire FETs with defects, nanowire FETs with surface roughness, and Schottky barrier FETs with silicide/semiconductor junctions.