Transport properties for carbon chain sandwiched between heteroatom-doped carbon nanotubes with different doping sites

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 w...

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Bibliographic Details
Published in:AIP advances 2016-07, Vol.6 (7)
Main Authors: Liu, Wenjiang, Deng, Xiaoqing, Cai, Shaohong
Format: Article
Language:English
Subjects:
ATOMS
BORON ADDITIONS
Carbon
CARBON NANOTUBES
CHAINS
COMPUTERIZED SIMULATION
CONNECTORS
DENSITY
DOPED MATERIALS
Doping
ELECTRIC CONTACTS
ELECTRODES
Electron spin
ELECTRONS
Filtration
First principles
NANOSCIENCE AND NANOTECHNOLOGY
Nanotubes
NITROGEN ADDITIONS
PALLADIUM OXIDES
SPECTRA
SPIN
TRANSMISSION
Transport properties
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Summary: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.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.4958634