Quantum mechanical effects are becoming increasingly important in realistic devices as their critical sizes reduce to a few nanometers. Equally important, yet not really appreciated is the ability to capture the details at the atomic level to capture effects of band-to-band mixing, band-non-parabolicities, and crystal orientations. The 1D hetero-structure tool presented here is based on the nearest neighbor tight-binding model (sp3d5s) that naturally captures these effects. The Non-equilibrium Green's Function approach is used for transport calculations, in addition to the computation of electronic structure using a combination of numerical methods. Both open boundary conditions for arbitrary crystallographic orientations and closed boundary conditions can be applied. A sophisticated energy grid generation technology is employed that reduces simulation time and ensures that features are accurately captured without excessive compute times. The capabilities of the interactive simulator which will be deployed on nanoHUB.org are demonstrated.
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