由点缺陷和兴奋剂影响的GeS单层的电子和磁性特性
Phuong Thuy Bui1,2, Vo Van On3, J Guerrero-Sanchez4
1Institute of Theoretical and Applied Research, Duy Tan University Ha Noi 100000 Vietnam dominhhoat@duytan.edu.vn.
RSC advances
|January 15, 2024
概括
缺陷工程和兴奋剂功能化硫化物 (GeS) 单层,创建稳定的二维材料. 这些修改引发了半金属或稀释磁性半导体特性,为先进的光电子和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
- 计算化学计算化学
背景情况:
- 硫化 (GeS) 单层是有前途的二维材料.
- 了解它们的电子和磁性属性对于应用至关重要.
研究的目的:
- 调查缺陷工程和用于功能化GeS单层的兴奋剂策略.
- 为了探索由此产生的电子和磁性特性.
主要方法:
- 密度函数理论 (DFT) 计算使用PBE(HSE06) 函数.
- 分析结构稳定性,电子带结构和磁矩.
主要成果:
- 单层GeS表现出固有的稳定性和2.48~3.28) eV的间接带间隙.
- 单个Ge空隙诱导半金属性 (磁矩为1.99μB).
- 其他缺陷 (VaS,VaGeS,抗体) 显著减少带间隙.
- 过渡金属兴奋剂 (V,Cr-Fe,Mn) 引入了大的磁矩 (3.005.00μB).
- VA-组兴奋剂 (P,As) 导致稀释的磁半导体行为,具有强烈的旋转极化.
结论:
- 缺陷工程和兴奋剂对于调整GeS单层特性是有效的.
- 功能化的GeS单层显示了光电子和自旋电子应用的潜力.
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