Abstract
Half metallicity was found in wider 13-zigzag-α-graphyne nanoribbon (ZαGYNR) (Yue et al., 2012). However, the half metallicity is very delicate because the energy difference between the ferromagnetic (FM) and antiferromagnetic (AFM) states of 13-ZαGYNRs is just 1.8meV. Here we investigate the dihydrogenation effects in ZαGYNRs and armchair α- graphyne nanoribbons (AαGYNRs) systematically by the first-principles. For dihydrogenated ZαGYNRs, the energy difference between the AFM and FM configurations is greatly increased compared with that for monohydrogenated cases, and thus the AFM state of dihydrogenated ZαGYNRs becomes much more stable. What’s more, stable half-metallicity is realized in the dihydrogenated 8-ZαGYNR under a minute electric field. This suggests that the dihydrogenated ZαGYNRs are more promising than monohydrogenated ones for spintronic devices. For AαGYNRs, dihydrogenation brings about a gap size hierarchy completely different from monohydrogenation.
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