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

Nannan Han, Dian Yang, Chenhui Zhang, Xixiang Zhang, Jinjun Shao, Yingchun Cheng, Wei Huang

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)9453-9460
Number of pages8
JournalThe Journal of Physical Chemistry Letters
StatePublished - Oct 27 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-10-29
Acknowledgements: 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.


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