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首页> 外文期刊>Advanced Functional Materials >An Effective Approach to Achieve a Spin Gapless Semiconductor-Half-Metal-Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via π-πInteractions
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An Effective Approach to Achieve a Spin Gapless Semiconductor-Half-Metal-Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via π-πInteractions

机译：在锯齿形石墨烯纳米带中实现自旋无间隙半导体-半金属-金属跃迁的有效方法：通过π-π相互作用连接浮动感应偶极场

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摘要

Under first-principles computations, a simple strategy is identified to modulate the electronic and magnetic properties of zigzag graphene nanoribbons (zCNRs). This strategy takes advantage of the effect of the floating dipole field attached to zCNRs via π-π interactions. This dipole field is induced by the acceptor/donor functional groups, which decorate the ladder-structure polydiacetylene derivatives with an excellent detocalized π-conjugated backbone. By tuning the acceptor/donor groups, -C≡C- number, and zGNR width, greatly enriched electronic and magnetic properties, e.g., spin gapless semiconducting, half-metallic, and metallic behaviors, with the antiferromagnetic-ferromagnetic conversion can be achieved in zCNRs with perfect, 57-reconstructed, and partially hydrogenated edge patterns.
机译：在第一性原理计算下，确定了一种简单的策略来调节曲折石墨烯纳米带（zCNR）的电子和磁性。该策略利用了通过π-π相互作用连接到zCNR的浮动偶极子场的影响。该偶极子场是由受体/给体官能团诱导的，该官能团用出色的脱碳π-共轭骨架修饰了梯形结构聚二乙炔衍生物。通过调节受体/施主基团，-C≡C-数和zGNR宽度，可以极大地丰富电子和磁性，例如自旋无隙半导体，半金属和金属行为，并且可以实现反铁磁-铁磁转换。具有完善的，57重构的和部分氢化的边缘图案的zCNR。

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  • 来源
    《Advanced Functional Materials》 |2013年第12期|1507-1518|共12页
  • 作者

    Jia Guan; Wei Chen; Yafei Li; Guangtao Yu; Zhiming Shi; Xuri Huang; Chiachung Sun; Zhongfang Chen;

  • 作者单位

    The State Key Laboratory of Theoretical and Computational Chemistry Institute ofTheoretical Chemistry Jilin University Changchun 130023, P. R. China;

    The State Key Laboratory of Theoretical and Computational Chemistry Institute ofTheoretical Chemistry Jilin University Changchun 130023, P. R. China;

    Department of Chemistry Institute for Functional Nanomaterials University of Puerto Rico Rio Piedras Campus, San Juan, 00931, Puerto Rico;

    The State Key Laboratory of Theoretical and Computational Chemistry Institute ofTheoretical Chemistry Jilin University Changchun 130023, P. R. China;

    The State Key Laboratory of Theoretical and Computational Chemistry Institute ofTheoretical Chemistry Jilin University Changchun 130023, P. R. China;

    The State Key Laboratory of Theoretical and Computational Chemistry Institute ofTheoretical Chemistry Jilin University Changchun 130023, P. R. China;

    The State Key Laboratory of Theoretical and Computational Chemistry Institute ofTheoretical Chemistry Jilin University Changchun 130023, P. R. China;

    Department of Chemistry Institute for Functional Nanomaterials University of Puerto Rico Rio Piedras Campus, San Juan, 00931, Puerto Rico;

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