Mishra Suman, Park In Kee, Javaid Saqib, Shin Seung Hwan, Lee Geunsik
Department of Physics, Ulsan National Institute of Science and Technology, Ulsan 44919, Republic of Korea.
Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan 44919, Republic of Korea.
Mater Horiz. 2024 Sep 16;11(18):4482-4492. doi: 10.1039/d4mh00135d.
Two-dimensional magnetic materials are considered as promising candidates for developing next-generation spintronic devices by providing the possibility of scaling down to nanometers. However, a low Curie temperature is a crucial problem for practical applications, being intimately related to weak interlayer exchange coupling. Here, by using density functional theory calculations, we show that interlayer exchange coupling can be enhanced by intercalating 3d transition metals (Sc to Zn) into a bilayer of CrI and NiI. It is found that intercalated Ni and Cr atoms exhibit strong antiferromagnetic coupling with the CrI and NiI host layers, respectively. This enhances the ferromagnetic interlayer exchange coupling between the host layers by many folds compared to pristine CrI and NiI bilayers. Moreover, both intercalated compounds show out-of-plane magnetic anisotropy with half metallic nature, which makes them ideal candidates for spintronics applications. Thereby our work provides a rational approach to raise the Curie temperature of non-metallic two-dimensional magnets by intercalation.
二维磁性材料通过提供缩小至纳米级的可能性，被视为开发下一代自旋电子器件的有前途的候选材料。然而，居里温度低是实际应用中的一个关键问题，这与层间交换耦合较弱密切相关。在此，通过使用密度泛函理论计算，我们表明通过将3d过渡金属（从Sc到Zn）插入CrI和NiI双层中，可以增强层间交换耦合。研究发现，插入的Ni和Cr原子分别与CrI和NiI主体层表现出强反铁磁耦合。与原始的CrI和NiI双层相比，这使主体层之间的铁磁层间交换耦合增强了许多倍。此外，两种插入化合物都表现出具有半金属性质的面外磁各向异性，这使其成为自旋电子学应用的理想候选材料。因此，我们的工作提供了一种通过插入来提高非金属二维磁体居里温度的合理方法。
