Interlayer Hopping Kinetics of Vacancies in CrI3 Layers Leading to Monolayer/Bilayer Heterostructures
Interlayer Hopping Kinetics of Vacancies in CrI3 Layers Leading to Monolayer/Bilayer Heterostructures
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DOI：
10.1002/admi.202200626
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发表时间：
2022-06
影响因子：
5.4
通讯作者：
Hongsheng Liu;Yanxue Zhang;O. Glukhova;Gang Zhang;Lu Wang;Jijun Zhao;Junfeng Gao
中科院分区：
文献类型：
--
作者：
Hongsheng Liu;Yanxue Zhang;O. Glukhova;Gang Zhang;Lu Wang;Jijun Zhao;Junfeng Gao
二维磁体，特别是多层结构磁体，由于其磁阻效应在磁传感和数据存储方面具有广阔的应用前景。缺陷对器件的性能有着重要的影响，并且对于典型的2D磁体进行了广泛的研究。然而，多层膜结构中的缺陷却很少被研究。基于密度泛函理论，发现了I和Cr空位在CrI 3双层膜中的层间迁移存在一种有趣的协同效应，Cr空位吸引相邻层中的I空位，大大降低了I的互迁移势垒.另一方面，I空位也促进了Cr空位的层间迁移。由于空位在层间的快速跳跃和空位簇集的强驱动力，在约500 K退火后有望形成单层/双层异质结构。空位的层间跳跃和合并有助于消除双层CrI 3中的缺陷态。这些结果提供了CrI 3层之间空位迁移的原子尺度理解，这对于双层和多层CrI 3的缺陷工程和应用非常重要。
2D magnets, especially their multilayer structures exhibit promising applications in magnetic sensing and data storage due to magnetoresistance effect. Defects have significant influence on the performance of devices and are widely investigated for typical 2D magnets. However, the defects in multilayer structures are rarely studied. Here, based on density functional theory, an interesting synergy of the interlayer migration of I and Cr vacancies in bilayer CrI3 is found. Cr vacancies attract I vacancies in adjacent layers and greatly reduce the intermigration barrier of I. On the other hand, I vacancies also facilitate the interlayer migration of Cr vacancies. A monolayer/bilayer heterostructure is expected to form after annealing at about 500 K due to the fast hopping of vacancies between layers and the strong driving force for vacancies clustering. The interlayer hopping and merge of vacancies help eliminate defect states in bilayer CrI3. These results provide an atomic‐scale understanding of vacancy migration between CrI3 layers, which is important for defect engineering and applications of bilayer and multilayer CrI3.