{"title":"X-ray photoelectron diffraction as a modern tool for determining surface stacking sequence in layered materials","authors":"L H de Lima, A de Siervo","doi":"10.1088/2053-1583/ad2526","DOIUrl":null,"url":null,"abstract":"We investigated the surface structure of a NbSe<sub>2</sub> 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<sub>\n<italic toggle=\"yes\">a</italic>\n</sub>, 2H<sub>\n<italic toggle=\"yes\">c</italic>\n</sub>, 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.","PeriodicalId":6812,"journal":{"name":"2D Materials","volume":"16 1","pages":""},"PeriodicalIF":4.5000,"publicationDate":"2024-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2D Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1088/2053-1583/ad2526","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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, 2Ha, 2Hc, 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.
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.