As device sizes shrink towards the nanoscale, CMOS development investigates alternative structures and devices. Existing CMOS devices will evolve to 3D non-planar devices at nanometer sizes. They will operate under strong confinement and strain, regimes where atomistic effects are important. This work investigates atomistic effects in the transport properties of nanowire devices by using a nearest-neighbor tight binding (TB) model (sp3s*d5-SO)  for electronic structure calculation, coupled to a 2D Poisson solver for electrostatics. The 2D cross section of a 3D device is described with an arbitrary geometrical shape such as rectangular, cylindrical and tri-gate/FinFET type of structures (Fig. 1(a-d)) using a finite element mesh. Upon convergence, the ballistic transport characteristics are calculated with a semi-classical ballistic model . Comparisons to the effective mass approach (EM) are discussed. Finally, the nonequilibrium Greens’ function (NEGF) approach is used to obtain the transmission coefficients for nanowires in different orientations. This approach will be deployed on nanoHUB.org as an enhancement of the existing Bandstructure Lab .
Date of this Version