Improving the Curie temperature of monolayer CrBr3 by Li adsorption: A first-principles study

IF 2.5 3区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Magnetism and Magnetic Materials Pub Date : 2024-11-28 DOI:10.1016/j.jmmm.2024.172686
Yong Zhang , Zhong-Xiang Xie , Yong-Yi Li , Shi-Zhang Chen , Feng Ning
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Abstract

The monolayer CrBr3, as an intrinsic magnetic semiconductor, holds great promise for future electronic and spintronic devices. However, the lower Curie temperature (TC) limits the applications. In this study, we investigated the impact of Li adsorption on the stability, electronic and magnetic properties of monolayer CrBr3 by performing first-principles calculations. Our results reveal that Li adsorption can lead to a semiconductor-to-half-metal transition, the spin-down band gap exhibits a linear variation in response to the adsorption coverage. Furthermore, Li adsorption can further enhance the Cr magnetic moment, and make the TC twice as large as that of pristine CrBr3. Significantly, the increase in TC derives from the competition between the stronger ferromagnetic superexchange among Cr-Br-Cr and the weaker direct antiferromagnetic exchange among Cr-Cr. Our results not only offer a simple and feasible approach to modulate the electronic structure and magnetism of monolayer CrBr3, but also may open up new prospects for utilizing monolayer CrBr3 in next-generation nanoelectronic and spintronic devices.
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锂吸附提高单层CrBr3居里温度的第一性原理研究
单层CrBr3作为一种本征磁性半导体,在未来的电子和自旋电子器件中具有很大的应用前景。然而,较低的居里温度(TC)限制了其应用。在本研究中,我们通过第一性原理计算研究了Li吸附对单层CrBr3的稳定性、电子和磁性能的影响。我们的研究结果表明,Li吸附可以导致半导体到半金属的转变,自旋下带隙随吸附覆盖率呈线性变化。此外,Li吸附可以进一步增强Cr磁矩,使TC比原始CrBr3大两倍。TC的增加主要是由于Cr-Br-Cr之间较强的铁磁超交换和Cr-Cr之间较弱的直接反铁磁交换之间的竞争。我们的研究结果不仅提供了一种简单可行的方法来调制单层CrBr3的电子结构和磁性,而且可能为利用单层CrBr3在下一代纳米电子和自旋电子器件中开辟新的前景。
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来源期刊
Journal of Magnetism and Magnetic Materials
Journal of Magnetism and Magnetic Materials 物理-材料科学:综合
CiteScore
5.30
自引率
11.10%
发文量
1149
审稿时长
59 days
期刊介绍: The Journal of Magnetism and Magnetic Materials provides an important forum for the disclosure and discussion of original contributions covering the whole spectrum of topics, from basic magnetism to the technology and applications of magnetic materials. The journal encourages greater interaction between the basic and applied sub-disciplines of magnetism with comprehensive review articles, in addition to full-length contributions. In addition, other categories of contributions are welcome, including Critical Focused issues, Current Perspectives and Outreach to the General Public. Main Categories: Full-length articles: Technically original research documents that report results of value to the communities that comprise the journal audience. The link between chemical, structural and microstructural properties on the one hand and magnetic properties on the other hand are encouraged. In addition to general topics covering all areas of magnetism and magnetic materials, the full-length articles also include three sub-sections, focusing on Nanomagnetism, Spintronics and Applications. The sub-section on Nanomagnetism contains articles on magnetic nanoparticles, nanowires, thin films, 2D materials and other nanoscale magnetic materials and their applications. The sub-section on Spintronics contains articles on magnetoresistance, magnetoimpedance, magneto-optical phenomena, Micro-Electro-Mechanical Systems (MEMS), and other topics related to spin current control and magneto-transport phenomena. The sub-section on Applications display papers that focus on applications of magnetic materials. The applications need to show a connection to magnetism. Review articles: Review articles organize, clarify, and summarize existing major works in the areas covered by the Journal and provide comprehensive citations to the full spectrum of relevant literature.
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