Reported in this paper is a quantum mechanics study on the electronic structure and contact resistance at the interfaces formed when an open-end single-walled carbon nanotube (CNT) is in end-contact with aluminum (Al) and palladium (Pd), respectively. The electronic structures are computed using a density functional theory (DFT), and the transmission coefficient is calculated using a nonequilibrium Green’s function (NEGF) in conjunction with the DFT. The current–voltage relation of the simulating cell is obtained by using the Landauer–Buttiker formula, from which the contact resistance can be determined. Our results show that the electronic structure and electron transport behavior are strongly dependent on the electrode. It is found that the CNT/Pd interface has a weaker bond than the CNT/Al interface. However, the CNT/Pd interface shows a lower electrical contact resistance.
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