Charge density wave surface reconstruction in a van der Waals layered material.
In: Nature Communications, Jg. 14 (2023-09-15), Heft 1, S. 1-7
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Zugriff:
Surface reconstruction plays a vital role in determining the surface electronic structure and chemistry of semiconductors and metal oxides. However, it has been commonly believed that surface reconstruction does not occur in van der Waals layered materials, as they do not undergo significant bond breaking during surface formation. In this study, we present evidence that charge density wave (CDW) order in these materials can, in fact, cause CDW surface reconstruction through interlayer coupling. Using density functional theory calculations on the 1T-TaS 2 surface, we reveal that CDW reconstruction, involving concerted small atomic displacements in the subsurface layer, results in a significant modification of the surface electronic structure, transforming it from a Mott insulator to a band insulator. This new form of surface reconstruction explains several previously unexplained observations on the 1T-TaS 2 surface and has important implications for interpreting surface phenomena in CDW-ordered layered materials. Recent work has reported puzzling results on the surface of 1T-TaS 2 . Based on first-principles calculations, the authors show that charge density wave order undergoes surface reconstruction, leading to modifications in the surface electronic structure, which can explain recent experiments. [ABSTRACT FROM AUTHOR]
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Titel: |
Charge density wave surface reconstruction in a van der Waals layered material.
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Autor/in / Beteiligte Person: | Lee, Sung-Hoon ; Cho, Doohee |
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Zeitschrift: | Nature Communications, Jg. 14 (2023-09-15), Heft 1, S. 1-7 |
Veröffentlichung: | 2023 |
Medientyp: | academicJournal |
ISSN: | 2041-1723 (print) |
DOI: | 10.1038/s41467-023-41500-6 |
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