Automistic modeling of direct tunnelling in metal-oxide-semiconductor nanostructures

The authors report an atomistic modeling formalism and its associated software tool for simulating nonlinear and nonequilibrium charge transport in nanostructures from quantum mechanical first principles. This formalism is based on carrying out density functional theory (DFT) within the Keldysh nonequilibrium Green´s function (NEGF) framework. The authors have calculated tunnelling current in metal-SiO ₂-nSi MOS structures from atomic point of view using the NEGF-DFT approach and compare our results to those obtained by traditional tunnelling formula and identify a number of important issues to be resolved toward establishing parameter-free atomistic modeling of semiconductor nanoelectronics