论文标题

2D基材的介电筛选

Dielectric Screening by 2D Substrates

论文作者

Noori, Keian, Cheng, Nicholas Lin Quan, Xuan, Fengyuan, Quek, Su Ying

论文摘要

二维(2D)材料越来越多地用作纳米级设备中的活动组件。 2D材料的许多有趣特性源于在二维中减少和高度非本地电子筛选。尽管已经对2D材料中的电子筛选进行了广泛的研究,但仍然存在2D基板筛查电荷扰动或电子激发的问题。最近使用静电力显微镜(EFM)实验研究了依赖厚度依赖性的介电筛选特性。但是,有人提出,某些依赖厚度的趋势是由于外在效应引起的。同样,开尔文探针测量值(kpm)表明,将BN板放置在SIO $ _2 $上时​​,电荷波动会减少,但是目前尚不清楚这种效果是否是由于BN的固有筛选而引起的。在这项工作中,我们使用第一原理计算来研究2D材料底物的完全非本地介电筛选性能。我们的模拟给出了与EFM实验的六角硼(BN),石墨烯和MOS $ _2 $的良好定性一致性,表明实验观察到的厚度依赖性依赖性筛选效应是2D材料的内在性。我们进一步调查了BN在降低电荷杂质在基础SIO $ _2 $底物上引起的电荷潜在波动的作用,如毕马威实验中所示。 2D材料底物还可以大大改变吸附物的同型lumo间隙,尤其是对于小分子(例如苯)。我们提出了一种可靠,非常快速的方法,以预测仅使用底物的带隙和分子的气相间隙,预测2D和3D底物上的小物理学分子的同型差距。

Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly non-local electronic screening in two dimensions. While electronic screening within 2D materials has been studied extensively, the question still remains of how 2D substrates screen charge perturbations or electronic excitations adjacent to them. Thickness-dependent dielectric screening properties have recently been studied using electrostatic force microscopy (EFM) experiments. However, it was suggested that some of the thickness-dependent trends were due to extrinsic effects. Similarly, Kelvin probe measurements (KPM) indicate that charge fluctuations are reduced when BN slabs are placed on SiO$_2$, but it is unclear if this effect is due to intrinsic screening from BN. In this work, we use first principles calculations to study the fully non-local dielectric screening properties of 2D material substrates. Our simulations give results in good qualitative agreement with those from EFM experiments, for hexagonal boron nitride (BN), graphene and MoS$_2$, indicating that the experimentally observed thickness-dependent screening effects are intrinsic to the 2D materials. We further investigate explicitly the role of BN in lowering charge potential fluctuations arising from charge impurities on an underlying SiO$_2$ substrate, as observed in the KPM experiments. 2D material substrates can also dramatically change the HOMO-LUMO gaps of adsorbates, especially for small molecules, such as benzene. We propose a reliable and very quick method to predict the HOMO-LUMO gap of small physisorbed molecules on 2D and 3D substrates, using only the band gap of the substrate and the gas phase gap of the molecule.

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