Journal
ORGANIC ELECTRONICS
Volume 15, Issue 11, Pages 3392-3398Publisher
ELSEVIER
DOI: 10.1016/j.orgel.2014.09.022
Keywords
alpha-Graphyne nanoribbons; Half-metallicity; Stability; Nonequilibrium Green's functions
Funding
- National Natural Science Foundation of China [91227125, 61172039, 61361001]
- National Basic Research Program of China [2011CB606405]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20130161130004]
- Hunan Provincial Natural Science Foundation of China [12JJ2002]
- Natural Science Foundation of Jiangxi Province, China [20132BAB211033]
- Open Research Fund Program of the State Key Laboratory of Low-Dimensional Quantum Physics
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Half metallicity was found in wider 13-zigzag-alpha-graphyne nanoribbon (Z alpha GYNR) (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-Z alpha GYNRs is just 1.8 meV. Here we investigate the dihydrogenation effects in Z alpha GYNRs and armchair alpha-graphyne nanoribbons (A alpha GYNRs) systematically by the first-principles. For dihydrogenated Z alpha GYNRs, 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 Z alpha GYNRs becomes much more stable. What's more, stable half-metallicity is realized in the dihydrogenated 8-Z alpha GYNR under a minute electric field. This suggests that the dihydrogenated Z alpha GYNRs are more promising than monohydrogenated ones for spintronic devices. For A alpha GYNRs, dihydrogenation brings about a gap size hierarchy completely different from monohydrogenation. (C) 2014 Elsevier B.V. All rights reserved.
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