A theoretical study of the a semiconducting carbon nanotube (CNT) bonding to an aluminum electrode is presented using density functional theory to determine the electronic structure, and charge transport across the junction is studied using non-equilibrium Green's functions. The properties of CNT-metal junctions are of interest for optimizing metal-semiconductor junctions for Schottky barrier transistors and for the formation of Ohmic contacts for nanoelectronics. We first consider the properties of an undoped (16,0) CNT bonded to an aluminum electrode, including an analysis of metal induced gap states and examination of the surface dipole. The junction is then modified by introduction of substitutional dopants into the CNT using nitrogen and boron to form n- and p-type semiconductors, respectively, and the resulting impact of the doping on current transport across the junctions is calculated. As an alternative doping strategy, tetrathiafulvalene is introduced endohedrally and found to act as an n-type dopant in agreement with previous experimental studies. From electron transmission and current voltage characteristics, it is found that the doped junctions can be engineered to have much lower onset resistances relative to the undoped junction. It is found that the current-voltage characteristics display increased resistance for larger forward and reverse biases: For one polarity, the resistance increase is associated with the introduction of the CNT band gap into the voltage bias window, whereas for the opposing voltage polarity, the resistance increase is due to large charge carrier-substitutional dopant scattering. For the case of the endohedral doping scheme, it is found that the carrier-dopant scattering is effectively absent.

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