Transition metals adsorption and conductivity modification in carbon nanotubes: analytical modeling and DFT study

In this paper, we investigated the transition metals adsorption effect on the conductivity, density of states and carrier density of carbon nanotubes. We find that the electronic properties of CNTs are modulated in the presence of transition metal molecules. Both quasi-metallic and semiconductor behavior in the presence of Ag and Ti molecules are observed, respectively. The model is developed from tight-binding method, first-principles simulations are based on the density functional theory and non-equilibrium Green’s function method. The results of both approaches are in good agreement with each other. Our study reports the high sensitivity of CNTs to transition metal molecules and suggests that their adsorption on CNTs play significant role in modifying electronic behavior and conductivity of CNTs, so improves their potential for spintronics and sensing applications.