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    Please use this identifier to cite or link to this item: http://nccur.lib.nccu.edu.tw/handle/140.119/70074

    Title: Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study
    Authors: 楊志開
    Wu,Bi-Ru;Yang, Chih-Kai
    Contributors: 應物所
    Date: 2014.08
    Issue Date: 2014-09-23 10:26:13 (UTC+8)
    Abstract: We investigated a variety of configurations of hydrogen-vacancy chains in graphane by first-principles density functional calculation. We found that graphane with two zigzag H-vacancy chains segregated by one or more H chain is generally a nonmagnetic conductor or has a negligible band gap. However, the same structure is turned into a semiconductor and generates a magnetic moment if either one or both of the vacancy chains are blocked by isolated H atoms. If H-vacancy chains are continuously distributed, the structure is similar to a zigzag graphene nanoribbon embedded in graphane. It was also found that the embedded zigzag graphene nanoribbon is antiferromagnetic, and isolated H atoms left in the 2-chain nanoribbon can tune the band gap and generate net magnetic moments. Similar effects are also obtained if bare carbon atoms are present outside the nanoribbon. These results are useful for designing graphene-based nanoelectronic circuits.
    Relation: AIP Advances,4(8),087129-1-087129-10
    Data Type: article
    DOI 連結: http://dx.doi.org/10.1063/1.4893771
    DOI: 10.1063/1.4893771
    Appears in Collections:[應用物理研究所 ] 期刊論文

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