Abstract
Abstract Using the first-principles calculations based on density functional theory (DFT), we studied the stability, electronic and magnetic properties of zigzag silicene nanoribbon (ZSiNR) with edge adsorbed hydrogen adatoms, fluorine adatoms and boron adatoms. Our study showed that the formation energies of all adsorbed configurations are lower than that of pristine 6-ZSiNR. Significant charge transfer from Si atoms to H, F and B adatoms at the edges of ZSiNR is found, indicating the covalent bonding interactions. It is also found that the X-6-ZSiNR-B (X = H/F) systems can be half-metal with 100% spin polarization. The ferromagnetic state can also be remained with hydrogen adatoms, fluorine adatoms and boron adatoms adsorbed at the edge of ZSiNR. Moreover, the H-6-ZSiNR-B system with large magnetic moments may ensure it could be employed to design new nanodevices. All these excellent electronic and magnetic properties show that the ZSiNR with edge adsorbed hydrogen adatoms, fluorine adatoms and boron adatoms can serve as possible candidates for designing new potential materials in nanoelectronics and spintronics.
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