Effects of B and N dopings and H₂O adsorption on structural stability and field emission properties of cone-capped carbon nanotubes

The effects of B and N dopings and H₂O adsorption on the structural stability and the field emission properties of cone-capped carbon nanotubes (CCCNTs) were investigated by using the density-functional theoretical calculation. The adsorption of H₂O can increase the structural stability and decrease the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO gap) of the CCCNTs. The strength of total electric field on the top of the H₂O-adsorbed CCCNTs is larger than that of the B-doped and the N-doped CCCNTs, electrons will be emitted primarily from the H₂O-adsorbed CCCNTs at the same applied voltage. Therefore, the H₂O adsorption can lower the threshold voltage for the CCCNTs. While the B and the N dopings produce opposite effects. The HOMO-LUMO gap of the N-doped CCCNTs is the widest among all the gaps of the CCCNTs.