期刊
CARBON
卷 66, 期 -, 页码 646-653出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2013.09.061
关键词
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资金
- National Natural Science Foundation of China [61071015, 61101009, 61201080, 61371065]
- Scientific Research Fund of Hunan Provincial Education Department [11B008, 12A001]
- Construct Program of the Key Discipline in Hunan Province
- Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province
Using the non-equilibrium Green's function method combined with the density functional theory, we investigate the magnetism and spin-dependent transport properties of symmetric and asymmetric zigzag-edged graphene nanoribbons (ZGNRs) passivated by monohydrogenation with [1, -1] magnetism configuration. The symmetric model H-6ZGNR-H shows a dual spin filter effect, but asymmetric H-5ZGNR-H behaves as a conductor with linear current-voltage relationships. We also investigate the magnetism and spin-dependent transport properties of H2-ZGNR-H with asymmetric edge hydrogenations, the perfect dual spin filtering effect is observed in both H2-5ZGNR-H and H2-6ZGNR-H. The transmission pathways and PDOS demonstrate that the edge of C-H2 bonds have important effects on the magnetism and spin-dependent transport properties as compared with the edge of C-H bonds. (C) 2013 Elsevier Ltd. All rights reserved.
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