First Principles Calculation of Field Emission from Carbon Nanotubes With Nitrogen and Boron Doping

Abstract

We investigate the field emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Crank-Nicholson algorithm. We extract the current-voltage characteristics of the emitted electrons from nanotubes with different doping configurations. We found that boron doping either impedes, or slightly enhances, field emission. Nitrogen strongly influences the emission current, and the current is sensitive to the location of the nitrogen dopant in the nanotube. The emitted charge cloud from nitrogen doped carbon nanotubes is, however, more diffuse than that from pristine ones, our simulations show the emergence of a branching from the charge cloud, making nitrogenated carbon nanotubes less convenient for use in narrow beam applications.