Realizing new Janus 2D spintronic materials from the non-magnetic 1T-PdSO monolayer through vacancy defects and doping

IF 3 3区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Magnetism and Magnetic Materials Pub Date : 2025-04-15 Epub Date: 2025-02-15 DOI:10.1016/j.jmmm.2025.172848

Lahcen Aznague , Moussa Kibbou , Zakaryae Haman , El-m’feddal Adadi , Ismail Essaoudi , Abdelmajid Ainane

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Abstract

Two-dimensional Janus materials are highly promising for spintronic applications due to their asymmetric structures and tunable properties. This study explores the magnetic properties of the PdSO monolayer induced by dopant elements, using first-principles calculations. The pristine monolayer is a semiconductor with an indirect band gap of 0.90 eV (PBE) and 1.78 eV (HSE06). Pd-vacancies induce half-metallicity and a magnetic moment of 4.00

μ_{B}

, while O and S-vacancies reduce the band gap without inducing magnetism. Transition metal doping (V, Cr, Mn, Fe) and non-metal doping (B, C, N, F) significantly alter magnetic properties. Mn-doping creates a diluted magnetic semiconductor, while V, Cr, and Fe-doping results in half-metallicity. Non-metal dopants like B, N, and F induce magnetization, while C-doping leads to a non-magnetic semiconductor state. These results highlight effective strategies for magnetizing PdSO monolayers for spintronic applications.

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通过空位缺陷和掺杂，从非磁性1T-PdSO单层中实现新的Janus 2D自旋电子材料

二维Janus材料由于其不对称结构和可调特性，在自旋电子应用中具有很高的应用前景。本研究利用第一性原理计算，探讨了掺杂元素诱导的PdSO单层的磁性能。原始单层是具有0.90 eV （PBE）和1.78 eV （HSE06）间接带隙的半导体。pd -空位诱导半金属度，磁矩为4.00 μB，而O和s -空位减少带隙，但不诱导磁性。过渡金属掺杂（V、Cr、Mn、Fe）和非金属掺杂（B、C、N、F）显著改变了磁性能。mn掺杂产生稀释的磁性半导体，而V、Cr和fe掺杂则产生半金属性。非金属掺杂物如B、N和F诱导磁化，而c掺杂则导致非磁性半导体状态。这些结果强调了用于自旋电子应用的PdSO单层磁化的有效策略。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

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.