Abstract
The First-principles calculation is used to investigate the transport properties of a carbon chain connected with N-and/or B-doped caped carbon nanotube acting as electrodes. The I-V curves of the carbon chain are affected by the N/B doping sites, and rectifying behavior can be obtained distinctly when the carbon chain is just connected onto two doping atom sites (N- chain-B), and a weak rectification occurs when N (B) doping at other sites. Interestingly, the spin-filtering effects exist in the junction when it is doped at other sites, undoped system, or N-terminal carbon chains. However, no this behavior is found in N-chain-B and B-chain-B systems. The analysis on the transmission spectra, PDOS, LDOS, spin density, and the electron transmission pathways give an insight into the observed results for the system.
Highlights
At present, one of the main goals of nanotechnology is the miniaturization of electronic devices through exploitation of unique properties of matter at the nanoscale
The spin-filtering effects exist in the junction when it is doped at other sites, undoped system, or N-terminal carbon chains
We find that the spin-filtering effects exist in the junctions when doping at other site, undoped system, or N-terminal carbon chains
Summary
One of the main goals of nanotechnology is the miniaturization of electronic devices through exploitation of unique properties of matter at the nanoscale. The interest has branched out from carbon fullerenes[1] and carbon nanotubes (CNTs)[2] to graphene[3] for their outstandingly stable and well-known nanoscale molecular structures The focus of these recent developments has been on the functional control of the low-dimensional systems, with the view of use in applications such as negative differential resistance (NDR),[4] molecular rectification,[5] spin valves[6] and electro-mechanical amplifiers.[7] The experimental study has shown that the NC59 molecule can act as a molecular rectifier in a double barrier tunnel junction by the single electron tunneling effect.[8] the theoretical study shows that BC59 relative to NC59 at higher bias voltages suggests that the doped fullerene molecule shows a better “hole” conduction than“electron” conduction.[9] One may find that B and N atoms substituting C atoms in molecular rectifiers can act as an “acceptor” and a “donor”, respectively, modifying its electron transport properties similar to those in Si. As one-dimensional material, functional CNT are obtained mainly by the insertion of chemical species into the interior of tube[10] or doping in the nanotube lattice to come true the creation of nano-electronic devices. We find that the spin-filtering effects exist in the junctions when doping at other site, undoped system, or N-terminal carbon chains
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