Effects of Cs treatment on field emission properties of capped carbon nanotubes

Within the methodology M. Khazaei, A.A. Farajian, Y. Kawazoe, Phys. Rev. Lett. 95 (2005) 177602] based on first-principles electronic structure calculations, the effects of Cs treatment on current emissions and emission patterns of capped carbon nanotubes are considered at low deposition densities when the nanotubes are under an electric field 0.2 V/Å. The results show that the current emission from the cap with one adsorbed Cs is 3.4 times larger than the cap without any Cs. It is 9.6 times larger in the cap with two adsorbed Cs atoms. After Cs deposition the emission patterns become asymmetric (current emission from the carbon atoms located at the topmost pentagon ring close to Cs atoms is larger than the other atomic sites). There are very few localized states on Cs atoms. Hence, although the tunneling probability of electron emission from Cs atoms is significant, there is no current from Cs atoms. In addition, the effect of Cs on work function reduction of nanotubes is explained in terms of Cs deposition densities and the surface dipole moments.