Study on Web Hub System of Nano-Eledronic Device Modeling

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The following results have been successfully achieved during allotted period of this project research.1. Development of Semiconductor Band Structure Calculation Programs Based on Tight-Binding ApproximationAutomatic Hamiltonian generation of arbitrary III-V compound semiconductor has been achieved. We have developed a new code to extract tight-binding (TB) parameters of arbitrary crystals such as a diamond, zinc-blende, cubic, or hexagonal crystallographic structures. This code utilizes a genetic algorithm (GA) which enables us to extract tight-binding parameters from results of ab-initio density functional (DFT) band calculation without falling into local minima. As a result, we have extracted various kinds of TB parameters from which we can readily calculate band structures as well as optical properties of compound semiconductors.2. Quantum Transport Modeling in Nano-scale MOSFETsWe have made use of the non-equilibrium Green's function method to analyze quantum transport phenomena in nano-scale devices, specifically deca-nm size MOSFETs. In the simulation, we have used the material parameters of the crystal we extracted by the GA technique. As a result, it is found that the surface quantization occurs at the Si-SiO2 interface and the electron waves transport from size-quantized modes in one electrode to the surface quatized mode and then to the size-quantized mode in the other electrode. It is demonstrated that the present modeling tool is powerful in the analysis of nano-scale devices where quantum effects play important roles.