探索单层SMSiN2 (M = Mo,W) 的电子和谷特性:对二维Janus材料的第一原则研究
Lijie Geng1,2, Kun Chen1,2, Hongyan Lu3
1School of Electronics and Information, Zhengzhou University of Light Industry, Zhengzhou, China. yyphysics@zzuli.edu.cn.
Physical chemistry chemical physics : PCCP
|November 20, 2023
概括
这项研究探讨了单层Janus材料 (SL SMSiN2) 的电子和谷电特征. 磁性兴奋和应变使山谷两极化和可调节带间隙成为可能,为先进的自旋电子设备铺平了道路.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 量子力学就是量子力学.
背景情况:
- 二维 (2D) Janus 材料提供了独特的特性,因为它们的反向对称性被打破了.
- 在二维材料中,强大的自旋轨道合 (SOC) 对自旋电子应用至关重要.
- 谷底电子利用电子的自由度谷进行信息处理.
研究的目的:
- 研究单层 (SL) MoSiN2和WSIN2.2的电子和谷电特征.
- 探索旋转轨道合 (SOC) 和磁性兴奋剂对山谷属性的影响.
- 评估这些材料中载体移动性和应变工程的潜力.
主要方法:
- 使用第一原则计算来模拟材料特性.
- 分析了电子带结构,以确定带间隙和山谷特征.
- 理论上研究了磁性兴奋剂 (V,Cr) 和应变的影响.
主要成果:
- SL MoSiN2和WSIN2分别表现出直接和间接的带间隙,在K/K'点有退化的谷.
- 由于SOC,观察到显著的山谷旋转分裂 (高达0.14/0.39 eV)
- 通过V和Cr磁性兴奋剂证明了山谷两极化.
- 预测了高载体流动性,特别是孔流动性 (在WSIN2中高达7.98 × 10^3 cm^2 V^-1 s^-1).
- 压力被证明可以有效地调整带隙特性和山谷旋转分裂.
结论:
- SL MoSiN2 和 WSIN2 是一个有前途的 2D 材料用于 valleytronics.
- 磁性兴奋剂和应变工程为控制谷极化和电子特性提供了途径.
- 这些材料有潜力用于下一代自旋电子和电子设备.
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