(Bz)n and (VBz)n covalent functionalized MoS2 monolayer: electronic and transport properties

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Inspired by Benzene (Bz) derivatives dramatically enhancing MoS2 monolayer electronic properties (ACS Nano. 2015, 9, 6018–6030), we have investigated electronic and transport properties of (Bz)n/MoS2 and (VBz)n/MoS2, which are designed by grafting (Bz)n and (VBz)n arrays onto 2D monolayer MoS2 (ML-MoS2), respectively, using density functional theory (DFT) and non-equilibrium Green’s function (NEGF) methods. ML-MoS2 provides a perfect substrate for grafting (Bz)n and (VBz)n arrays upon its surface as a result of stable covalent binding energy with −3.841 eV and −1.953 eV for (Bz)n/MoS2 and (VBz)n/MoS2 respectively. From the electronic properties, we can find that grafting (Bz)n onto the ML-MoS2 surface turns ML-MoS2 from typical semiconductor to metallic properties because four wide bands coupled by (Bz)n and MoS2 in (Bz)n/MoS2 show better delocalization in heterointerface, resulting to these bands across the Fermi level (Ef). Furthermore, (VBz)n nanowire grafted on the ML-MoS2 further enhances the conductivities due to the introduction of metal V. Transport properties of ML-MoS2, (Bz)n/MoS2 or (VBz)n/MoS2 for two-probe devices are all studied in zigzag and armchair direction. By comparison the zigzag direction is the preferential pathway for electron transport. The ferromagnetic (VBz)n/MoS2 shows a spin polarized transport characteristic, spin-down state gives a higher conductivity than spin-up state. Finally this work suggests that the novel (VBz)n nanowire grafted on MoS2 should have potential application in low-dimensional magnetic nanoelectronic devices.