Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles
Structural, magnetic, and transport properties of substitutionally doped graphene nanoribbons from first principles
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DOI：
10.1103/physrevb.83.155445
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发表时间：
2011-04-26
影响因子：
3.7
通讯作者：
Meunier, V.
中科院分区：
文献类型：
--
作者：
Cruz-Silva, E.;Barnett, Z. M.;Meunier, V.
我们提出了一个窄锯齿形和扶手椅型纳米带的电子性质的研究与一个单一的硼，氮，磷原子替代掺杂。使用密度泛函计算，我们分析的形成能量，电子能带结构，磁性，和量子电导性质的掺杂位点范围从边缘到中心的带，这些纳米带。取代掺杂被认为是最有利的在所有的情况下，除了硼掺杂的扶手椅带，它具有最低的形成能在三个协调的网站旁边的边缘在带的边缘。硼掺杂的锯齿形纳米带表现出自旋依赖的施主状态时，掺杂剂是在带的边缘，和受体状态的掺杂剂向带的中心移动。氮掺杂的锯齿形纳米带表现出相反的效果，而磷掺杂的纳米带表现出施主和受主两种状态。能带结构和局部态密度表明，电导下降发生从本地化状态的存在下，或在一个特定的能量值周围的迷你带隙的开放。由不同掺杂分布引起的电导的变化可用于定制基于石墨烯的纳米电子器件的性质。
We present a study of the electronic properties of narrow zigzag and armchair nanoribbons substitutionally doped with a single boron, nitrogen, or phosphorus atom. Using density-functional calculations, we analyze the formation energy, electronic band structure, magnetic, and quantum conductance properties of these nanoribbons with doping sites ranging from the edge to the center of the ribbon. Substitutional doping is found to be most favorable at the ribbon edge in all the cases except for the boron-doped armchair ribbon, which has the lowest formation energy in the three-coordinated site next to the edge. Boron-doped zigzag nanoribbons exhibit spin-dependent donorlike states when the dopant is on the ribbon edge, and acceptor states as the dopant is moved toward the ribbon center. Nitrogen-doped zigzag nanoribbons show the opposite effect, while phosphorus-doped nanoribbons exhibit both donorlike and acceptorlike states. The band structure and local density of states indicate that dips in conductance occur from either the presence of a localized state or the opening of mini band gaps around a particular energy value. The variations in conductance arising from different doping profiles could be useful for tailoring the properties of graphene-based nanoelectronic devices.