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Charge density wave surface reconstruction in a van der Waals layered material

Author

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  • Sung-Hoon Lee

    (Kyung Hee University)

  • Doohee Cho

    (Yonsei University)

Abstract

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-TaS2 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-TaS2 surface and has important implications for interpreting surface phenomena in CDW-ordered layered materials.

Suggested Citation

  • Sung-Hoon Lee & Doohee Cho, 2023. "Charge density wave surface reconstruction in a van der Waals layered material," Nature Communications, Nature, vol. 14(1), pages 1-7, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-41500-6
    DOI: 10.1038/s41467-023-41500-6
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    References listed on IDEAS

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    1. Quirin Stahl & Maximilian Kusch & Florian Heinsch & Gaston Garbarino & Norman Kretzschmar & Kerstin Hanff & Kai Rossnagel & Jochen Geck & Tobias Ritschel, 2020. "Collapse of layer dimerization in the photo-induced hidden state of 1T-TaS2," Nature Communications, Nature, vol. 11(1), pages 1-7, December.
    2. C. J. Butler & M. Yoshida & T. Hanaguri & Y. Iwasa, 2020. "Mottness versus unit-cell doubling as the driver of the insulating state in 1T-TaS2," Nature Communications, Nature, vol. 11(1), pages 1-6, December.
    3. Doohee Cho & Sangmo Cheon & Ki-Seok Kim & Sung-Hoon Lee & Yong-Heum Cho & Sang-Wook Cheong & Han Woong Yeom, 2016. "Nanoscale manipulation of the Mott insulating state coupled to charge order in 1T-TaS2," Nature Communications, Nature, vol. 7(1), pages 1-6, April.
    4. Liguo Ma & Cun Ye & Yijun Yu & Xiu Fang Lu & Xiaohai Niu & Sejoong Kim & Donglai Feng & David Tománek & Young-Woo Son & Xian Hui Chen & Yuanbo Zhang, 2016. "A metallic mosaic phase and the origin of Mott-insulating state in 1T-TaS2," Nature Communications, Nature, vol. 7(1), pages 1-8, April.
    5. Y. D. Wang & W. L. Yao & Z. M. Xin & T. T. Han & Z. G. Wang & L. Chen & C. Cai & Yuan Li & Y. Zhang, 2020. "Band insulator to Mott insulator transition in 1T-TaS2," Nature Communications, Nature, vol. 11(1), pages 1-7, December.
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