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 MoS2nanoribbons(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.
Stacking-dependent magnetism in van der Waals materials has caught intense interests.Based on the first principle calculations,we investigate the coupling between stacking orders and interlayer magnetic orders in bilayer H-VSe 2.It is found that there are two stable stacking orders in bilayer H-VSe 2,named AB-stacking and A′B-stacking.Under standard DFT framework,the A′B-stacking prefers the interlayer AFM order and is semiconductive,whereas the AB-stacking prefers the FM order and is metallic.However,under the DFT+U framework both the stacking orders prefer the interlayer AFM order and are semiconductive.By detailedly analyzing this difference,we find that the interlayer magnetism originates from the competition between antiferromagnetic interlayer super-superexchange and ferromagnetic interlayer double exchange,in which both the interlayer Se-4 p z orbitals play a crucial role.In the DFT+U calculations,the double exchange is suppressed due to the opened bandgap,such that the interlayer magnetic orders are decoupled with the stacking orders.Based on this competition mechanism,we propose that a moderate hole doping can significantly enhance the interlayer double exchange,and can be used to switch the interlayer magnetic orders in bilayer VSe 2.This method is also applicable to a wide range of semiconductive van der Waals magnets.
