Series in Microelectronics
Quantum Transport Beyond the
Effective Mass Approximation.
2007, xiv, 130 pages. € 64,00. ISBN 3-86628-149-8
A three-dimensional full band Simulator for nanowire field-effect tran-sistors (FETs) is presented in this thesis. At the nanometer scale the classical drift-diffusion transport theory reaches its limits; quantum transport (QT) phenomena govern the motion of electrons and holes. The development of a QT Simulator requires the assembly of several physical models and the choice of appropriate simplifications.
In the first part, the Non-Equilibrium Green's Function (NEGF) formalism is reviewed, a method extensively used for the description of nanostructures. It is applied to the Simulation of a two-dimensional ultra-thin-body (UTB) transistor and of a three-dimensional nanowire FET, both treated within the effective mass approximation (EMA) and in a coupled mode-space. However, the strong quantization effects that characterize structures with dimensions below five nanometers oblige an accurate QT Simulator to go beyond the EMA.
The semi-empirical sp3d5s* tight-binding (TB) method is chosen as bandstructure model because (1) it reproduces the complete bulk (E-k) relation of a wide range of semiconductor materials, (2) it uses an atomic grid. and (3) its extension to nanostructures is straightfor-ward. The Integration of the TB method into a transport code is only possible, if open boundary conditions (OBC) are introduced. The available procedures to apply OBC in a three-dimensional multiband QT Simulator are computationally too intensive since they represent a generalized eigenvalue problem or require iterative solvers. Therefore, a new method based on the scattering-boundary approach is devel-oped in this work. It significantly reduces the computational burden associated with the OBC calculation. Furthermore, it can be formu-lated either in the NEGF or in the Wave Function formalism, and it works for any channel orientation, material composition, and cross section shape.
Finally, simulations of nanowire FETs are achieved by self-consis-tently coupling the full-band transport solver to the three-dimensional computation of the electrostatic potential in the device (Poisson's equation). Two different wire types are studied, one with a perfect stoichiometric structure (atoms occupy all the lattice positions) and another with atomic roughness at the semiconductor-oxide interface. Channel orientations along the , , , and  axis are considered.
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