The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

Xiu Yan Liang, Guiling Zhang, Peng Sun, Yan Shang, Zhao Di Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron-nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. It is found that (VBz)n@CNT shows a metallic character while (VBz)n@BNNT exhibits a half-metallic feature. Both (VBz)n@CNT and (VBz)n@BNNT nanocables show spin-polarized transport properties, namely, spin-down state gives rise to a higher conductivity than the spin-up state. For (VBz)n@CNT, the CNT sheath contributes the metallic transport channel in both spin-up and spin-down states, while the (VBz)n core is an effective transport path only in the spin-down state. For (VBz)n@BNNT, the BNNT sheath is an insulator in both spin-up and spin-down states. Hence, the transport properties of the (VBz)n@BNNT nanocable are attributed to the spin-down state of the (VBz)n core. The computed spin filter efficiency of (VBz)n@CNT is less than 50% within the bias of -1.0 to 1.0 V. In contrast, the spin filter efficiency of (VBz)n@BNNT can be greater than 90%, suggesting that the (VBz)n@BNNT nanocable is a very good candidate for a spin filter. Moreover, encapsulating (VBz)n nanowires into either CNTs or BNNTs can introduce magnetism and the computed Curie or Neél temperatures of both (VBz)n@CNT and (VBz)n@BNNT are higher than 2000 K. These novel electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables render them as potential nanoparts for nanoelectronic applications. This journal is

Original languageEnglish (US)
Pages (from-to)4039-4049
Number of pages11
JournalJournal of Materials Chemistry C
Volume3
Issue number16
DOIs
StatePublished - Apr 28 2015

Fingerprint

Carbon Nanotubes
Boron nitride
Electronic properties
Transport properties
Nanotubes
Carbon nanotubes
boron nitride
Electron transport properties
Nanoelectronics
Magnetism
Green's function
Nanowires
Electronic structure
Density functional theory

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

Cite this

The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables. / Liang, Xiu Yan; Zhang, Guiling; Sun, Peng; Shang, Yan; Yang, Zhao Di; Zeng, Xiao Cheng.

In: Journal of Materials Chemistry C, Vol. 3, No. 16, 28.04.2015, p. 4039-4049.

Research output: Contribution to journalArticle

Liang, Xiu Yan ; Zhang, Guiling ; Sun, Peng ; Shang, Yan ; Yang, Zhao Di ; Zeng, Xiao Cheng. / The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables. In: Journal of Materials Chemistry C. 2015 ; Vol. 3, No. 16. pp. 4039-4049.
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abstract = "The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron-nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. It is found that (VBz)n@CNT shows a metallic character while (VBz)n@BNNT exhibits a half-metallic feature. Both (VBz)n@CNT and (VBz)n@BNNT nanocables show spin-polarized transport properties, namely, spin-down state gives rise to a higher conductivity than the spin-up state. For (VBz)n@CNT, the CNT sheath contributes the metallic transport channel in both spin-up and spin-down states, while the (VBz)n core is an effective transport path only in the spin-down state. For (VBz)n@BNNT, the BNNT sheath is an insulator in both spin-up and spin-down states. Hence, the transport properties of the (VBz)n@BNNT nanocable are attributed to the spin-down state of the (VBz)n core. The computed spin filter efficiency of (VBz)n@CNT is less than 50{\%} within the bias of -1.0 to 1.0 V. In contrast, the spin filter efficiency of (VBz)n@BNNT can be greater than 90{\%}, suggesting that the (VBz)n@BNNT nanocable is a very good candidate for a spin filter. Moreover, encapsulating (VBz)n nanowires into either CNTs or BNNTs can introduce magnetism and the computed Curie or Ne{\'e}l temperatures of both (VBz)n@CNT and (VBz)n@BNNT are higher than 2000 K. These novel electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables render them as potential nanoparts for nanoelectronic applications. This journal is",
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