Computational design of high-efficient quantum device using first-principles calculation

点击翻译按钮获取中文摘要

In this project, the improvement of the first-principles calculation method for the calculation of transport property and electronic structure of nano devices, which is originally developed in my group, has been carried out. The evaluation and design of nano devices have been conducted using the developed methods. I improved the transport calculation scheme combining the real-space finite-difference approach and non-equilibrium Green's function method. I revealed the electron transport property of the devices utilizing carbon nanotubes and the scattering potential of defects on Ge(001) surface for conduction band electrons.