Effects of B and N dopings and H_2O adsorption on structural stability and field emission properties of cone-capped carbon nanotubes

摘要

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.