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    Role of Buffer Layer and Building Unit in the Monolayer CrI3 Growth: A First-Principles Perspective

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    role of buffer layer.pdf
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    Type
    Article
    Authors
    Han, Nannan cc
    Yang, Dian
    Zhang, Chenhui cc
    Zhang, Xixiang cc
    Shao, Jinjun cc
    Cheng, Yingchun cc
    Huang, Wei
    KAUST Department
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2020-10-27
    Online Publication Date
    2020-10-27
    Print Publication Date
    2020-11-05
    Embargo End Date
    2021-10-27
    Submitted Date
    2020-09-07
    Permanent link to this record
    http://hdl.handle.net/10754/665670
    
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    Abstract
    CrI3, a two-dimensional layered material, has recently attracted a lot of research interest due to its exotic magnetic property. However, the synthesis of a CrI3 monolayer (ML) by vapor-phase deposition has not been achieved by current experimental endeavors, which require a better understanding of the vapor-phase growth mechanism involved. In this study, we theoretically simulate the growth of the CrI3 ML on the Si(111) surface by using a first-principles calculation. Our key finding is that an iodine buffer layer on the Si surface is crucial to the formation of the CrI3 ML by stabilizing the precursor and also reacting with the precursor. Moreover, our simulation reveals that the CrI2 cluster as the growth building unit, which can be formed by controlling the chemical potential of the I source, is preferred for the formation of CrI3 ML. We think that our work will provide insightful guidance for the experimental synthesis of CrI3 ML in the future.
    Citation
    Han, N., Yang, D., Zhang, C., Zhang, X., Shao, J., Cheng, Y., & Huang, W. (2020). Role of Buffer Layer and Building Unit in the Monolayer CrI3 Growth: A First-Principles Perspective. The Journal of Physical Chemistry Letters, 9453–9460. doi:10.1021/acs.jpclett.0c02717
    Sponsors
    This work was financially supported by the National Natural Science Foundation of China (11904288 and 91833302), the Natural Science Basic Research Program of Shaanxi (2020JQ-118), the Fundamental Research Funds for the Central Universities of China (G2019KY0505 and G2019KY0602), the Joint Research Funds of Department of Science & Technology of Shannxi Province and Northwestern Polytechnical University (2020GXLH-Z-029, 2020GXLH-Z-026, and 2020GXLH-Z-020), and the project funded by the China Postdoctoral Science Foundation (2019TQ0261). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry Letters
    DOI
    10.1021/acs.jpclett.0c02717
    Additional Links
    https://pubs.acs.org/doi/10.1021/acs.jpclett.0c02717
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpclett.0c02717
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program

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