Exploring the spin polarization and electronic transport properties for zigzag MoS2 nanoribbons with antisite defects

The spin polarization and electronic transport of zigzag MoS₂ nanoribbons (ZMoS₂NRs) with two kinds of antisite defects are explored based on density functional theory and nonequilibrium Green's function. The study of the band structure indicates that the defective ZMoS₂NRs keep the metallic property under antisite defects. From the transmission spectra under the zero bias voltage, it can be observed that the spin up and spin down transmission coefficients at the Fermi level become smaller for the defective two-probe devices when compared with the perfect ZMoS₂NRs. It suggests that the antisite defects will suppress the transport ability. An obvious negative differential resistance (NDR) phenomenon can be seen from the spin-resolved current-voltage curves for the perfect and defective devices. Due to the antisite defects, the current flowing through the two defective devices is lower than that of the perfect counterpart. Besides, the reduced hop current and bond current in the spin down pathway cause the dramatic drop of the spin down current. An excellent spin filtering effect is found in the ZMoS₂NRs with antisite defects than the perfect ZMoS₂NRs.