Field Emission Properties of Carbon Nanotubes with Boron Doping and H2O Adsorption

Gas adsorption and atom doping usually present when preparing carbon nanotubes (CNTs) and can affect the field emission properties of carbon nanotubes. H2O molecule and boron atom are the most important adsorbates, respectively. Using ab-initio calculations, we have investigated the electron field emission performance of CNTs simultaneously adsorbed with one H2O molecule and doped with one boron atom (BCNT+H2O) in this paper. The results indicate that the electrons localize at the top of BCNT+H2O and the electronic density of states (DOS) around the Fermi level is enhanced obviously. It is expected that BCNT+H2O will be more propitious to the field emission of electrons based on the calculations of DOS, HOMO/LUMO, and Mulliken charge population.