Modulating electronic and magnetic properties of zigzag MoSe2 nanoribbons with different edge structures

Abstract

In this paper, we performed the first-principles calculations to investigate the effect of different edge structures on stability, electronic and magnetic properties of zigzag MoSe2 nanoribbons and their corresponding variation by saturating the ribbon edges with H. We have taken twelve patterns of edge structure into consideration due to the chemical nonequivalence of Mo and Se atoms. We found that H-NR-u and H-NR-s have the highest stability by analysing binding energies. Specially, all of the zigzag MoSe2 nanoribbons exhibit obvious metallicity, whether they are hydrogenated or not. What's more, the pristine and hydrogenated zigzag nanoribbons have stable ferrimagnetism with a wide range of total magnetic moment 0.27–3.59 μB. The Mo-terminated nanoribbon has the largest magnetic moment and hydrogenation can significantly reduce the magnetic moment of nanoribbons. We also reveal zigzag MoSe2 nanoribbons with same terminal have very similar stability, electronic and magnetic properties, which have nothing to do with the symmetry of the system. Above all, these unique properties of zigzag MoSe2 nanoribbons have the great potential for electronic, spintronic and magnetoresistive nano-devices in the future.