Transition metals adsorption and conductivity modification in carbon nanotubes: analytical modeling and DFT study
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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.
KeywordsTransition metals Carbon nanotubes Adsorption Tight binding method DFT Conductivity
The authors would like to show their gratitude to the Computational Nanoelectronic Research Group (Cone) at the Faculty of Electrical Engineering, Universiti Teknologi Malaysia, for support to this study under short visit research program.
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