孔径无序对半导体石墨烯纳米网电子性质的影响
Effect of pore-size disorder on the electronic properties of semiconducting graphene nanomeshes
摘要：
石墨烯纳米网（GNM）是最近引起人们极大兴趣的新型材料。它们通过在石墨烯中形成孔的晶格来制造。根据孔径和孔晶格常数，GNM可以是半金属或半导体的，具有足够大的间隙（0.5 eV）以考虑用于晶体管应用。由于孔径的变化，制造过程必然会产生一些结构紊乱。GNM器件中的最新电子输运测量（ACS Appl.Mater. Interfaces 10，10362，2018）在具有孔径无序的器件中显示出它们的带隙的退化。因此，重要的是要了解这种可变性对半导体GNM的电子性质的影响。在这项工作中，我们使用基于密度泛函的紧束缚形式主义计算GNM结构的电子性质与不同的孔径，孔密度，并与氢和氧孔边缘钝化。我们发现结构无序降低了电子能隙和载流子群速度，这可能解释最近在GNM器件中的输运测量。此外，带隙的趋势与结构无序的孔边缘钝化的变化没有显着的影响。我们的研究结果表明，即使结构紊乱，GNMs仍然是有吸引力的晶体管器件的角度来看。
英文摘要：
Graphene nanomeshes (GNMs) are novel materials that recently raised a lot of interest. They are fabricated by forming a lattice of pores in graphene. Depending on the pore size and pore lattice constant, GNMs can be either semimetallic or semiconducting with a gap large enough (0.5 eV) to be considered for transistor applications. The fabrication process is bound to produce some structural disorder due to variations in pore sizes. Recent electronic transport measurements in GNM devices (ACS Appl. Mater. Interfaces 10, 10362, 2018) show a degradation of their bandgap in devices having pore-size disorder. It is therefore important to understand the effect of such variability on the electronic properties of semiconducting GNMs. In this work we use the density functional-based tight binding formalism to calculate the electronic properties of GNM structures with different pore sizes, pore densities, and with hydrogen and oxygen pore edge passivations. We find that structural disorder reduces the electronic gap and the carrier group velocity, which may interpret recent transport measurements in GNM devices. Furthermore the trend of the bandgap with structural disorder is not significantly affected by the change in pore edge passivation. Our results show that even with structural disorder, GNMs are still attractive from a transistor device perspective.
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