X-ray photoelectron diffraction as a modern tool for determining surface stacking sequence in layered materials

IF 4.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY 2D Materials Pub Date : 2024-02-12 DOI:10.1088/2053-1583/ad2526
L H de Lima, A de Siervo
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Abstract

We investigated the surface structure of a NbSe2 single crystal at room temperature, using angle-scanned x-ray photoelectron diffraction (XPD) combined with multiple scattering calculations. Different stacking sequences were tested (1T, 2H a , 2H c , and 3R), including possible stacking faults and a mixed 2H–3R stacking proposed earlier in the literature. We confirm the capability of XPD to distinguish different proposed structural models and, unambiguously, determine the true surface structure. Also, our findings provide reliable in-plane and interlayer distances. We observed expansions of the perpendicular distances between atomic planes within the monolayer and between monolayers of 3%–5%. These results are important as accurate experimental input for the development of theoretical methods that involve a quantitative description of van der Waals systems.
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X 射线光电子衍射是确定层状材料表面堆积序列的现代工具
我们利用角扫描 X 射线光电子衍射 (XPD) 并结合多重散射计算,研究了室温下 NbSe2 单晶体的表面结构。我们测试了不同的堆叠序列(1T、2Ha、2Hc 和 3R),包括可能的堆叠断层和早先文献中提出的 2H-3R 混合堆叠。我们证实了 XPD 能够区分不同的结构模型,并明确确定真正的表面结构。此外,我们的研究结果还提供了可靠的面内和层间距离。我们观察到单层内原子面之间和单层之间的垂直距离扩大了 3%-5%。这些结果作为精确的实验输入,对于开发涉及范德华系统定量描述的理论方法非常重要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
2D Materials
2D Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
10.70
自引率
5.50%
发文量
138
审稿时长
1.5 months
期刊介绍: 2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.
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