Electronic properties of Si(111)-7 × 7 and related reconstructions: Density functional theory calculations

Manuel Smeu; Hong Guo; Wei Ji; Robert A. Wolkow

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Electronic properties of Si(111)-7 × 7 and related reconstructions: Density functional theory calculations

机译：Si（111）-7×7的电子性质及相关重建：密度泛函理论计算

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The 7×7 reconstruction of Si(111) has the interesting property of being metallic despite bulk Si being a semiconductor. This surface has a complex reconstruction that takes on a dimer-adatom stacking fault (DAS) structure composed of adatoms, rest atoms, and several other key features. It is believed that the dangling bonds of the adatoms play a crucial role in the high conductivity and that this is predominantly a surface-state band effect. To elucidate the details of this mechanism, we investigate a set of related Si(111) reconstructions of increasing complexity in order to resolve the effect of the different DAS features on the electronic and transport properties of the Si(111)-7 × 7 surface. Density functional theory calculations are carried out on the 3~(1/2) × 3~(1/2)-R30°, 2 × 2, 5 × 5, and 7×7 reconstructions of Si(111). Since these surfaces are modeled as two-dimensional slabs, a careful investigation is carried out to determine the slab thickness needed to capture the structural and electronic properties of these systems. The densities of states (DOSs) projected on different atoms in these surfaces are then compared, revealing that the 3~(1/2) × 3~(1/2), 5×5, and 7×7 surfaces are metallic, while the 2×2 surface is semiconducting. Finally, the DOSs for Si(111)-7 × 7 are related to scanning tunneling microscope data to offer an explanation for different adatom prominence trends depending on Si sample doping.

机译：尽管块状硅是半导体，但Si（111）的7×7重建具有令人感兴趣的金属性质。该表面具有复杂的构造，具有由原子，剩余原子和其他几个关键特征组成的二聚体-原子堆叠错层（DAS）结构。据信，吸附原子的悬空键在高电导率中起着至关重要的作用，这主要是表面状态带效应。为了阐明该机制的细节，我们研究了一组相关的Si（111）重建，这些重建的复杂性不断提高，以解决不同DAS特征对Si（111）-7×7表面电子和输运性质的影响。。对Si（111）的3〜（1/2）×3〜（1/2）-R30°，2×2、5×5和7×7重构进行密度泛函理论计算。由于这些表面被建模为二维平板，因此需要进行仔细的研究以确定捕捉这些系统的结构和电子特性所需的平板厚度。然后比较投影在这些表面上不同原子上的状态密度（DOS），发现3〜（1/2）×3〜（1/2），5×5和7×7表面是金属的，而2×2表面是半导体。最后，Si（111）-7×7的DOS与扫描隧道显微镜数据有关，以解释根据Si样品掺杂而导致的不同原子突起趋势。

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来源
《Physical review》 |2012年第19期|p.195315.1-195315.9|共9页
作者
Manuel Smeu; Hong Guo; Wei Ji; Robert A. Wolkow;
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Centre for the Physics of Materials and Department of Physics, McGill University, Montreal, Quebec, Canada,Department of Chemistry, Northwestern University, Evanston, IL 60208, USA;

Department of Physics, Renmin University of China, Beijing 100872, China;

Department of Physics, Renmin University of China, Beijing 100872, China;

National Institute for Nanotechnology, National Research Council of Canada, Edmonton, Alberta, Canada,Department of Physics, University of Alberta, Edmonton, Alberta, Canada;

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正文语种 eng
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关键词
electron states at surfaces and interfaces;

机译：表面和界面的电子态;

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Electronic properties of Si(111)-7 × 7 and related reconstructions: Density functional theory calculations

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