Ab initio Theoretical Investigation of Dopants for Ultrahigh Conductivities in Single Wall Carbon Nanotubes

Study of highly effective dopants of carbon nanotube is essential to understand the mechanism and produce ultrahigh conductive materials for high-power or high-current electrical applications. Though there are several experimental reports of chemically doped high electrical conductivity carbon nanotubes, influence of doping on quantum conduction is not studied well. Here, we investigated the impact of dopant such as I ₂ and AuCl ₃ on the electronic structure and quantum conduction using ab initio theoretical calculations. For both I ₂ and AuCl ₃ , they are adsorbed in carbon nanotube molecules and act as p-type dopants. Our study reveals that -1.61 eV shift in Fermi level occurs for AuCl ₃ doping in CNT, which implies possibility of ultrahigh conductivity. Furthermore, transmission function calculations confirm significant increase of available quantum channels for conduction in AuCl ₃ doped CNT.