Field Emission Properties of Carbon Nanotubes with Boron Doping and H 2 O Adsorption

Gas adsorption and atom doping usually present when preparing carbon nanotubes (CNTs) and can affect the field emission properties of carbon nanotubes. H 2 O 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 H 2 O molecule and doped with one boron atom (BCNT+H 2 O) in this paper. The results indicate that the electrons localize at the top of BCNT+H 2 O and the electronic density of states (DOS) around the Fermi level is enhanced obviously. It is expected that BCNT+H 2 O will be more propitious to the field emission of electrons based on the calculations of DOS, HOMO/LUMO, and Mulliken charge population.