Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density
Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density
复制标题
通过扶手椅石墨烯纳米带的从头算量子传输：电流密度的流线
DOI：
10.1103/physrevb.89.195406
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发表时间：
2014
影响因子：
3.7
通讯作者：
F. Evers
中科院分区：
文献类型：
--
作者：
J. Wilhelm;M. Walz;F. Evers
我们采用基于密度泛函理论的从头传输形式来计算不同宽度的原始扶手椅石墨烯纳米带（AGNR）中的局部电流密度。我们观察到非常明显的电流模式（“流线”），具有三重周期性。它们是横向流动方向量子限制的结果。相邻的流线被几乎消失的流动条纹分开。因此，电流对功能化吸附物的响应对其放置非常敏感：位于电流丝内的吸附物会导致强烈的反向散射，而放置在其他区域的吸附物几乎没有任何影响。
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width,, employing a density-functional-theory-basedab initiotransport formalism. We observe very pronounced current patterns (“streamlines”) with threefold periodicity in. They arise as a consequence of quantum confinement in the transverse flow direction. Neighboring streamlines are separated by stripes of almost vanishing flow. As a consequence, the response of the current to functionalizing adsorbates is very sensitive to their placement: adsorbates located within the current filaments lead to strong backscattering, while adsorbates placed in other regions have almost no impact at all.