Electronic and transport properties of the (VBz)n@MoS2NT nanocable

Abstract

The electronic structure of a novel inorganic (8, 8) MoS₂ nanotube nanocable, (VBz)_n@MoS₂NT, (where Bz refers as C₆H₆), is investigated using density functional theory. Transport property calculations are further performed employing non-equilibrium Green's function methods by modeling a two-probe device with a finite-sized nanocable sandwiched between two electrodes of its own. It is found that the transport properties of the nanocable agree well with its electronic structure. The core (VBz)_n nanowire in the (VBz)_n@MoS₂NT plays a significant role in electron transportation, meanwhile, the sheath MoS₂NT also participates in electron transportation. This phenomenon is different from those of (VBz)_n@CNT and (VBz)_n@BNNT nanocables. For the (VBz)_n@CNT, the transport properties are majorly dominated by the metallic CNT sheath, while for the (VBz)_n@BNNT, it is merely decided by the core (VBz)_n. The conductivity of the (VBz)_n@MoS₂NT is slightly better in comparison with pure (VBz)_n. Similar to pure (VBz)_n, the (VBz)_n@MoS₂NT shows spin-polarized transport properties: the spin-down state gives a higher conductivity than the spin-up state. The values of the spin filter efficiency of the (VBz)_n@MoS₂NT can be up to >80%, indicating it to be a good candidate for spin filters. In addition, it is also found that encapsulating (VBz)_n into the MoS₂NT could introduce magnetism. More importantly, the ferromagnetic (VBz)_n@MoS₂NT is thermally rather stable. Therefore, encapsulating (VBz)_n into the MoS₂NT can effectively tune the electronic and transport properties for exploring novel functional nanodevices.