First-Principles Calculations of Electronic and Transport Properties of Nanowires

The goal of this research is to find out the electronic structure and transport property of nanowires that we are interested in. As Moore’s law is faltering, scientists are trying to use different methods to continue to increase computer’s computing power like using carbon nanotubes or quantum transistors. In the spirit of this, semiconducting nanowires constituted of atomic units and choices of ligands are proposed to mimic the functions of transistors to achieve the goal of increasing computing power. Electronic structure and electron transport calculations have been conducted based on the density function theory and the non-equilibrium Green’s function (NEGF) method to show the effect of ligands on the nanowire