Abstract
In this paper, the (5, 5) capped carbon nanotubes (CNTs) in contact with different lengths of sp monoatomic chains grown on the surface of graphite substrate are fabricated and its electronic transport properties sandwiched between CNT and graphite electrodes are investigated. The first-principles calculations based on nonequilibrium Green's function in combination with density-functional theory show that their rectifying performance and negative differential resistance behavior are observed under very low biases and obviously are enhanced when the length increases. From our analysis, the charge transfer, transmission spectra, projected density of states and evolutions of molecular orbitals are responsible for these phenomena.
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