Electron Transport on the Nanoscale

Abstract

Novel nano electronic devices are necessary in order to continue the advancement of computational power of microprocessors in the next decades. On the theory side, it is an open boundary system and usually modeled as a device region connected to semi-infinite electrodes. The general task is to calculate the transport properties and the most common approach is based on the Landauer formalism combined with density functional theory (DFT). However, DFT is strictly a ground state theory. The transport problem is a dynamic process and usually involves excited states. Therefore, Time-dependent DFT (TDDFT) is a more suitable method to describe the transport property. In addition, as devices get ever smaller, approaching nano scale, the study of spatial dependency of electron transport is important, as it unveils the electron pathway through the structure and can help us better understand the overall transport properties. In this dissertation, we use TDDFT to investigate the local electron transport in nanomaterials