Role of Buffer Layer and Building Unit in the Monolayer CrI3 Growth: A First-Principles Perspective
Role of Buffer Layer and Building Unit in the Monolayer CrI3 Growth: A First-Principles Perspective
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缓冲层和构建单元在单层 CrI3 生长中的作用：第一原理视角
DOI：
10.1021/acs.jpclett.0c02717
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Huang Wei
中科院分区：
文献类型：
--
作者：
Han Nannan;Yang Dian;Zhang Chenhui;Zhang Xixiang;Shao Jinjun;Cheng Yingchun;Huang Wei
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 CrI3monolayer (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 CrI3ML 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 CrI3ML by stabilizing the precursor and also reacting with the precursor. Moreover, our simulation reveals that the CrI2cluster as the growth building unit, which can be formed by controlling the chemical potential of the I source, is preferred for the formation of CrI3ML. We think that our work will provide insightful guidance for the experimental synthesis of CrI3ML in the future.
