Abstract
Based on the nonequilibrium Green's function (NEGF) in combination with density functional theory (DFT) calculations, we study the electronic structures and transport properties of zigzag MoS2 nanoribbons (ZMNRs) with V-shaped vacancy defects on the edge. The vacancy formation energy results show that the zigzag vacancy is easier to create on the edge of ZMNR than the armchair vacancy. Both of the defects can make the electronic band structures of ZMNRs change from metal to semiconductor. The calculations of electronic transport properties depict that the currents drop off clearly and rectification ratios increase in the defected systems. These effects would open up possibilities for their applications in novel nanoelectronic devices.
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