3d过渡金属吸附单层MoSi2P4的电子和磁性特性
Xu Xu1, Yuanmin Wang1, Wenjuan Yao2
1School of Mechanics and Engineering Science, Shanghai University, Shanghai, 200444, China.
Journal of molecular modeling
|February 10, 2026
概括
单层MoSi2P4是一种非磁性材料,在吸附Co,Cr和Fe等过渡金属时变得具有磁性. 这一发现凸显了它对自旋电子设备的潜力.
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
- 计算化学计算化学
背景情况:
- 合成的MA2Z4材料 (M=Mo,W,Nb;A=Si,Ge;Z=P,As) 虽然存在,但通常缺乏磁性.
- 研究这些二维材料的磁性对新型电子应用至关重要.
研究的目的:
- 探索纯粹和3D过渡金属吸附的MoSi2P4单层的结构,电子和磁性特性.
- 评估这些改性材料在自旋电子应用中的潜力.
主要方法:
- 使用维也纳初始模拟包 (VASP) 的第一原则计算.
- 密度函数理论 (DFT) 用于结构优化和属性计算.
- 使用VASPKIT软件进行数据处理.
主要成果:
- 纯MoSi2P4是非磁性的,带隙为0.60 eV.
- Co,Cr,Fe,Mn,Ti和V的吸附会诱导磁矩 (1.094.38 μB) 并改变电子特性 (半导体/半金属).
- 同吸附导致p型兴奋剂,并表现出垂直磁性异构性 (3.02 meV/f.u. ) 的情况.
结论:
- 过渡金属吸附可以使MoSi2P4单层功能化,诱导磁性和可调节的电子特性.
- 磁性MoSi2P4系统,特别是Co-adsorbed系统,显示出对自旋电子设备应用的前景.
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