Electronic properties of stacking faults in Bernal graphite

IF 11.9 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Patrick Johansen Sarsfield, Sergey Slizovskiy, Mikito Koshino, Vladimir Fal’ko
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Abstract

In spite of the last century of research into the physical properties of graphite, this material regularly displays new, unexpected features enabled by the variations of stacking between van der Waals coupled layers1,2,3,4,5,6. Here, we show that a stacking fault in bulk graphite hosts a band of two-dimensional electrons clearly distinguishable from the bulk carriers. Using a self-consistent tight-binding model of graphite, incorporating all Slonczewski-Weiss-McClure parameters, we compute the dispersion and quantum topological characteristics of the two dimensional band, we calculate the Landau level spectrum in magnetic field and the related Shubnikov-de Haas oscillation parameters, as well as the cyclotron mass of the two-dimensional carriers. We also show that most of the features of the fault-bound states are inherited from another celebrated graphitic system, rhombohedral trilayer graphene7, which represents the central structural block of the stacking fault.

Abstract Image

石墨层错的电子特性
尽管上个世纪对石墨的物理性质进行了研究,但由于范德华耦合层1,2,3,4,5,6之间的堆叠变化,这种材料经常显示出新的,意想不到的特征。在这里,我们展示了块体石墨中的层错承载了一个与块体载体明显不同的二维电子带。利用石墨的自一致紧密结合模型,结合所有Slonczewski-Weiss-McClure参数,计算了二维带的色散和量子拓扑特性,计算了磁场中的朗道能级谱和相关的Shubnikov-de Haas振荡参数,以及二维载流子的回旋质量。我们还表明,断层约束状态的大部分特征继承自另一个著名的石墨体系,菱形三层石墨烯7,它代表了堆叠断层的中心结构块。
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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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