First Principles Calculation of Field Emission from Nanostructures using Time-Dependent Density Functional Theory: a Simplified Approach

Abstract

We introduce a new simplified method for computing the electron field emission current in short carbon nanotubes using ab-initio computation in periodic simulation cells. We computed the evolution of the wave functions using Time-Dependent Density Functional Theory, where we have utilized the Crank-Nicholson propagator. We found that in pristine carbon nanotubes, the emitted charge tends to emerge mostly from electrons that are concentrated at the nanotube tip region. The charge beam concentrates into specific channel structures, showing the utility of carbon nanotubes in precision emission applications.