Herein, the spin‐dependent transport properties of a zigzag graphene nanoribbon (zGNR) with edges decorated with a fluoranthene group are studied. Atomically perfect zigzag edge, including phenyl‐edge functionalization, was synthesized by Ruffieux et al. in a bottom‐up chemical technique. By performing nearest‐neighbor tight‐binding model in combination with Landauer formalism and Green's function approach, as well as considering Coulomb electronic interaction computed both with density functional calculations and mean‐field approximation of the Hubbard model, the magnetic and spin‐resolved transmissions are studied. Both the model Hamiltonian and density functional theory (DFT) descriptions yield very similar results. Importantly, by generating a special supercell, three different antiferromagnetic alignments for phenyl‐edge zGNR have been calculated, which was not developed in previous studies. The results show that by adding pentagon rings on both sides of the zGNR, the conductance loses its step‐like behavior. Our structure of interest is a semiconductor with a transport gap of 0.56 eV. This kind of defective structure will enable the spin‐feature characteristic, such as spin filtering, and add the spin degree of freedom to graphene‐based logic devices.

中文翻译：

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拓扑边缘缺陷对之字形石墨烯纳米带自旋输运性质的影响

在本文中，研究了以荧蒽基修饰的锯齿形石墨烯纳米带（zGNR）的自旋依赖性输运性质。Ruffieux等人合成了原子完美的锯齿形边缘，包括苯边缘功能化。采用自下而上的化学技术。通过结合Landauer形式主义和格林函数方法执行最近邻紧密结合模型，并考虑通过密度函数计算和Hubbard模型的均值场近似计算的库仑电子相互作用，可以得出磁和自旋分辨的透射率。研究过。模型哈密顿量法和密度泛函理论（DFT）的描述都产生非常相似的结果。重要的是，通过生成特殊的超级单元，已经计算出了三种不同的针对苯基边缘zGNR的反铁磁比对，这在先前的研究中并未得到发展。结果表明，通过在zGNR的两侧添加五边形环，电导会失去其阶梯状行为。我们感兴趣的结构是传输间隙为0.56 eV的半导体。这种有缺陷的结构将启用自旋特征（例如自旋滤波），并为基于石墨烯的逻辑器件增加自旋自由度。