Yong Zhang , Zhong-Xiang Xie , Yong-Yi Li , Shi-Zhang Chen , Feng Ning
{"title":"Improving the Curie temperature of monolayer CrBr3 by Li adsorption: A first-principles study","authors":"Yong Zhang , Zhong-Xiang Xie , Yong-Yi Li , Shi-Zhang Chen , Feng Ning","doi":"10.1016/j.jmmm.2024.172686","DOIUrl":null,"url":null,"abstract":"<div><div>The monolayer CrBr<sub>3</sub>, as an intrinsic magnetic semiconductor, holds great promise for future electronic and spintronic devices. However, the lower Curie temperature (<em>T</em><sub>C</sub>) limits the applications. In this study, we investigated the impact of Li adsorption on the stability, electronic and magnetic properties of monolayer CrBr<sub>3</sub> 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 <em>T</em><sub>C</sub> twice as large as that of pristine CrBr<sub>3</sub>. Significantly, the increase in <em>T</em><sub>C</sub> 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 CrBr<sub>3</sub>, but also may open up new prospects for utilizing monolayer CrBr<sub>3</sub> in next-generation nanoelectronic and spintronic devices.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"614 ","pages":"Article 172686"},"PeriodicalIF":2.5000,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Magnetism and Magnetic Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0304885324009776","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
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.