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/content/aip/journal/adva/6/7/10.1063/1.4958634
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/content/aip/journal/adva/6/7/10.1063/1.4958634
2016-07-07
2016-12-03

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 - 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.

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