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Edge and passivation effects in armchair graphene nanoribbons

机译：扶手椅石墨烯纳米带的边缘和钝化效应

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摘要

We report the electronic structure of armchair graphene nanoribbons (acGNRs) with periodic edge roughness. For the unpassivated edges, due to the dangling-bond states, we find, for both pristine and periodically rough acGNRs, the width dependence does not exhibit the hyperbolic trend in the band gap, which is otherwise a characteristic of the passivated acGNRs. The effective mass also does not follow the hyperbolic dependence for the passivated acGNRs with edge roughness. Furthermore, the distinct nonpristine edges, discussed in this paper, have a band-gap opening with and without passivation, since the probability of crossing the quantized wave vector and one of the two Dirac points becomes quite small due to the mixed boundary conditions. We finally report the electronic-structure modulation by applying an external electric field to decrease the band gap to a few meV.
机译：我们报告具有周期性边缘粗糙度的扶手椅石墨烯纳米带（acGNRs）的电子结构。对于未钝化的边缘，由于悬空键状态，我们发现，对于原始和周期性的粗糙acGNR，宽度依赖性在带隙中均未显示出双曲线趋势，否则这就是钝化acGNR的特征。对于具有边缘粗糙度的钝化acGNR，有效质量也不会遵循双曲线依赖性。此外，由于混合边界条件，跨越量化波矢量和两个狄拉克点之一的概率变得非常小，本文讨论的不同非原始边缘在有钝化和无钝化的情况下都具有带隙开口。我们最后报告了通过施加外部电场将带隙减小到几兆电子伏特进行的电子结构调制。

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