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Modulating magnetic ordering of the zigzag-edge trigonal graphene by functionalizations

机译：通过功能化调节锯齿形边缘三角石墨烯的磁有序

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摘要

A pristine zigzag-edge trigonal graphene (ZTG) is a magnetic semiconductor, thus its spin polarization is extremely low. Here, we report the calculated results on enhancing the spin magnetism of a zigzag-edge trigonal graphene (ZTG) by functionalizations, including the heteroatom doping, edge modifications, and introducing topologic defects. It is found that the ZTG features a good tuning ability for functionalizations to improve its spin polarization. When one boron (B) atom is doped to replace one carbon atom in the B sublattice of graphene, a higher spin polarization can be achieved, and the edge modification by Cu, Co, O or B atom can modulate the magnetic ordering significantly due to the spin-polarized charge transfer between the ZTG and terminations, especially for O and Co terminations. And also, the introduced defect (a vacancy and a Stone-Wales defect) can obviously tune local magnetic structures owing to geometrically structural deformations (variations of bond length and bond angle). For these behaviors, in-depth analyses are performed. Our findings suggest that the desirable functionalized ZTG structures might promise importantly potential applications for developing nano-scale spintronics devices.
机译：原始的锯齿形边缘三角石墨烯（ZTG）是一种磁性半导体，因此其自旋极化极低。在这里，我们报告通过功能化（包括杂原子掺杂，边缘修饰和引入拓扑缺陷）来增强锯齿形边缘三角石墨烯（ZTG）的自旋磁性的计算结果。发现ZTG具有用于功能化的良好调谐能力，以改善其自旋极化。当掺杂一个硼（B）原子取代石墨烯的B亚晶格中的一个碳原子时，可以实现更高的自旋极化，并且由于Cu，Co，O或B原子的边缘修饰可以显着地调节磁序，这是由于ZTG和终端之间的自旋极化电荷转移，特别是对于O和Co终端。而且，由于几何结构变形（键长和键角的变化），引入的缺陷（空位和Stone-Wales缺陷）可以明显地调节局部磁性结构。对于这些行为，将进行深入分析。我们的发现表明，理想的功能化ZTG结构可能有望为开发纳米级自旋电子器件带来重要的潜在应用。

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  • 来源
    《Organic Electronics》 |2014年第7期|1338-1346|共9页
  • 作者

    J.J. Zhang; Z.H. Zhang; G.P. Tang; X.Q. Deng; Z.Q. Fan;

  • 作者单位

    School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China;

    School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China;

    School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China;

    School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China;

    School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    Trigonal graphene; Functionalization; Spin polarization; Local magnetic structure;

    机译：三角石墨烯功能化;自旋极化;局部磁性结构;

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