具有抗铁磁半导体性质的GeS2单层中,添加了Mn和Fe过渡金属
Vo Van On1, Huynh Thi Phuong Thuy2, J Guerrero-Sanchez3
1Institute of Innovation in Pharmaceutical and Healhthcare Food, Thu Dau Mot University, Binh Duong Province, Vietnam.
Physical chemistry chemical physics : PCCP
|December 23, 2024
概括
像GeS2这样的二维 (2D) 材料的功能化是新应用的关键. 用Mn或Fe进行兴奋剂引入了磁性,为旋转器件创造了潜在的潜力.
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
- 固态化学 固态化学
背景情况:
- 二维 (2D) 材料缺乏内在的磁性,限制了它们的应用.
- 功能化对于设计二维材料中的磁性属性至关重要.
研究的目的:
- 调查过渡金属兴奋剂 (Mn和Fe) 和空缺创建对GeS2单层电子和磁性质的影响.
- 探索功能化GeS2在旋转子应用中的潜力.
主要方法:
- 使用PBE和HSE06函数进行密度函数理论 (DFT) 计算.
- 电子带结构和磁矩的分析.
- 在兴奋剂系统中研究电荷转移和自旋合.
主要成果:
- 一个原始的GeS2单层是一个间接的间隙半导体.
- 创建Ge空隙诱导金属化,其磁矩为1.18μB.
- 胺兴奋剂的结果是磁性半导体,其自旋上/自旋下间隙为0.72/0.53 eV,磁矩为3.00 μB.
- 铁剂导致金属化,其磁矩为3.78μB.
- 和铁杂系统都表现出反铁磁半导体行为.
结论:
- 过渡金属兴奋剂和空缺工程可以有效地将磁性引入GeS2单层中.
- 功能化的GeS2单层显示出未来的螺旋电子应用的前景.
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