(Cr, Mn, Ti, 和 V) -Coadsorbed单层MoTeSe的磁性和光学特性
Bin Xu1, Wenxu Zhao1, Mengran Yang1
1North China University of Water Resources and Electric Power, Zhengzhou 450011, China.
Langmuir : the ACS journal of surfaces and colloids
|February 13, 2026
概括
过渡金属吸附显著增强了MoTeSe单层的磁性特性,产生了n型注. 该Te (Cr) Se (Ti) 系统显示出对旋转电子和光电子有前途的磁性和光学特性.
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
- 计算化学的计算化学
背景情况:
- 二化-化 (MoTeSe) 单层是具有潜在应用的二维材料.
- 了解过渡金属 (TM) 吸附对MoTeSe特性的影响对于材料设计至关重要.
研究的目的:
- 为了研究TM吸附MoTeSe单层的电子,磁和光学特性.
- 探索这些改性材料在自旋电子和光电子设备中的潜力.
主要方法:
- 使用了第一原则密度函数理论 (DFT) 的计算.
- 分析包括磁矩,频段间隙,电荷转移和光学吸收.
主要成果:
- TMs (Cr,Mn,Ti,V) 的吸附会诱导显著的磁矩,范围从0到5.839波尔磁子 (μB).
- 在Te (Cr) Se (Ti) 系统表现出最大的磁矩. 纯MoTeSe是非磁性的. 这是非磁性的.
- 带间隙减少了,从0.0012 eV到0.4521 eV不等,这表明n型兴奋剂是由于TM原子的电荷转移引起的.
- 与磁性材料相比,非磁性材料显示出优越的光学吸收系数.
结论:
- TM吸附有效地调整了MoTeSe单层的磁性和电子性质.
- Te(Cr) Se(Ti) 系统表现出卓越的磁性和光学性能,使其成为螺旋电子和光电子学的有希望的候选者.
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