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

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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 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
Publication statusPublished - Apr 28 2015

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ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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