Abstract
In the present work, we investigate the electronic, magnetic, and spin transport properties of zigzag MgCl2 (ZMgCl2) nanoribbons with different types of edge passivation using first-principles calculations based on density functional theory and non-equilibrium Green’s function techniques. Our findings reveal that the ZMgCl2 nanoribbon with Cl edges (ClαClα) and Mg edges (MgMg) exhibits distinct properties depending on the type of passivation. Passivation with O and F on ClαClα edges transforms the nanoribbon into a magnetic semiconductor. Passivation with H and F on MgMg edges results in a semiconductor behavior, B passivation leads to a half-metal behavior, and O passivation to a magnetic semiconductor. Additionally, our transport simulations demonstrate that the ClαClα-F nanoribbon operates as a single spin filter under bias voltage. For the MgMg-B nanoribbon, the behavior varies depending on the magnetic configuration of the electrodes. In the parallel configuration, MgMg-B also functions as a single spin filter, whereas in the antiparallel configuration, it operates as a dual spin filter device. Overall, our results highlight the remarkable potential of two-dimensional MgCl2 for spintronics applications, emphasizing the influence of edge passivation on the electronic and transport properties of nanoribbons.
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