Electronic structures and transport properties of sulfurized carbon nanotubes

The electronic and transport properties of side-walled sulfurized (8, 0) zigzag carbon nanotube were investigated by using density functional theory coupled with a non-equilibrium Green function approach. It is found that the adsorption of the sulfur chains largely reduces the bandgap of the semiconducting (8, 0) carbon nanotube, even changing it into a metallic one. More importantly, the transmission eigenstates around the Fermi level are contributed by not only the sulfur chains but also the complex system made of the sulfur chains and the single-walled carbon nanotube. Our results provide a method to improve the conductivity and utilization rate of the surface in the electrodes of supercapacitor which are made of the carbon nanotubes.