Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping

Although many schemes have been proposed to obtain full half-metallicity in zigzag silicene nanoribbons with edge monohydrogenation (H-H ZSiNRs) by chemical modification, the resulted negligible energy difference between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations makes the half-metallicity hardly observable practically. In this work, based on density functional calculations, we find that the ZSiNRs with edge dihydrogenation (H2-H2 ZSiNRs) can be tuned to be half-metallic by replacing the central two zigzag Si chains with two zigzag Al-P chains, and more importantly, the FM-AFM energy difference is significantly increased compared with the H-H cases. The obtained half-metallicity originates from the different potential between two edges of the ribbon after doping, which results in the edge states of two spin channels shifting oppositely in energy. This mechanism is so robust that the half-metallicity can always be achieved, irrespective of the ribbon width. Our finding provides a fantastic way for achieving stable half-metallicity in ZSiNRs.

Automated summary

This study found that edge dihydrogenation in zigzag silicene nanoribbons can be tuned to be half-metallic, with a significantly increased FM-AFM energy difference compared to edge monohydrogenation. The observed half-metallicity originates from the different potentials between the two edges of the ribbon after doping, resulting in opposite shifts in energy for the edge states of the two spin channels.