Abstract
The nonlinear spin-dependent transport properties in zigzag molybdenum-disulfide nanoribbons (ZMNRs) with line defects are investigated systematically using nonequilibrium Green’s function method combined with density functional theory. The results show that the line defects can enhance the electronic transfer ability of ZMNRs. The types and locations of the line defects are found critical in determining the spin polarization and the current-voltage (I-V) characteristics of the line defected ZMNRs. For the same defect type, the total currents of the ribbons with the line defects in the centers are lager than those on the edges. And for the same location, the total currents of the systems with the sulfur (S) line defect are larger than the according systems with the molybdenum (Mo) line defect. All the considered systems present magnetism properties. And in the S line defected systems, the spin reversal behaviors can be observed. In both the spin-up and spin-down states of the Mo line defected systems, there are obvious negative differential resistance behaviors. The mechanisms are proposed for these phenomena.
Highlights
As one of the typical two-dimensional (2D) nanomaterials, graphene is a promising material for next-generation flexible electronic devices,[1,2,3] but the lack of a bandgap hampers its application in semiconducting devices
While for M1 and M2, when the line defect is located in the center, though the magnetism mainly concentrates on the edge Mo or S atoms, we can clearly see that there a part of spin density distributes on the atoms in or near the center
The line defects in the center will strengthen the magnetism of the zigzag molybdenum-disulfide nanoribbons (ZMNRs)
Summary
As one of the typical two-dimensional (2D) nanomaterials, graphene is a promising material for next-generation flexible electronic devices,[1,2,3] but the lack of a bandgap hampers its application in semiconducting devices. Owing to the interesting electronic and magnetic properties, ZMNRs are expected to give rise to important future applications in nanotechnology.[33,34,35] To the perfect ZMNRs, the atoms on the two edges are different, that is the Mo atoms on one edge, and the S atoms on the other In this case, the odd number (namely, asymmetry system) or even number (namely, symmetry system) of the width of the ZMNRs has very little effect on their electronic structures and transport properties.[36,37] It is different from the zigzag graphene nanoribbons (ZGNRs), in which the electronic transport properties depend on the symmetry of the edges strongly. In order to study the effects of the edge atoms on the spin-dependent electronic transport properties for ZMNRs, in this paper, according to the experimental results of Enyashin et al.,[26] we introduce different line defects in the nanoribbons, including Mo line and S line defects. Based on the first-principles calculations, we present a unique and intrinsic electronic transport property for these line defected ZMNRs under finite bias voltage
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