层间掺入 MoS2 (TM-MoS2) 以实现自旋电子学的独特磁性和电子特性,Advanced Electronic Materials

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层间掺入 MoS2 (TM-MoS2) 以实现自旋电子学的独特磁性和电子特性
Advanced Electronic Materials ( IF 5.3 ) Pub Date : 2022-06-22 , DOI: 10.1002/aelm.202200209
Haoyun Bai ₁ , Qingyun Wu ₂ , Haoqiang Ai ₃ , Di Liu ₁ , Jinxian Feng ₁ , Lay Kee Ang ₂ , Yunhao Lu ₄ , Ming Yang ₅ , Hui Pan _{1,

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Affiliation

多层二维材料引起了越来越多的兴趣，因为可以通过各种策略实现有趣的特性，例如将离子引入中间层、两层之间的转角和施加应变，这可能导致在催化、离子-电池、超导体和纳米器件。在这项工作中，基于密度泛函理论 (DFT) 计算，提出了通过将过渡金属元素加入其中间层（表示为 TM-MoS _{2 ）来调整自旋电子学 MoS}₂双层的电子和磁性特性。结果表明，TM-MoS ₂是热力学稳定的，并且由于结合能低而可以实现。发现n_{通过控制掺入的过渡金属原子，可以在MoS 2}双层中实现-型掺杂或本征半导体，并伴随着丰富的磁性排序。进一步表明，TM-MoS ₂的电子和磁性特性可以通过施加压缩来显着调整。最后，证明了该系统可以用作自旋滤波器，由自旋极化传输计算支持。研究结果表明，层状材料的物理性质可以通过简单的层间结合来控制，并阐明了 TM-MoS ₂作为纳米电子学和自旋电子学的基本构建块的应用。

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Interlayer-Incorporation of MoS2 (TM-MoS2) to Achieve Unique Magnetic and Electronic Properties for Spintronics

The multi-layer 2D materials have attracted increasing interest because the intriguing properties can be achieved by various strategies, such as incorporating ions into the interlayer, turning angles between two layers, and applying strain, which may lead to wide applications in catalysis, ion-batteries, superconductors, and nanodevices. In this work, there is a proposal to tune the electronic and magnetic properties of MoS₂ bilayer for spintronics by incorporating transition-metal elements into its interlayer (denoted as TM-MoS₂) based on the density-functional theory (DFT) calculations. It is shown that TM-MoS₂ is thermodynamically stable and can be achieved due to low incorporation energy. It is found that n-type doping or intrinsic semiconducting can be realized in MoS₂ bilayer by controlling the incorporated transition-metal atoms, accompanied with a rich variety of magnetic orderings. It is further shown that the electronic and magnetic properties of TM-MoS₂ can be substantially tuned by applying compression. Finally, it is demonstrated that the systems can be used as a spin filter, as supported by the spin-polarized transport calculation. The findings illustrate that the physical properties of layered materials can be controlled by simple interlayer incorporation and shed light on the application of TM-MoS₂ as a fundamental building block for nanoelectronics and spintronics.

更新日期：2022-06-22

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