自旋电子学
材料科学
铁磁性
磁性半导体
单层
过渡金属
磁矩
半导体
石墨烯
带隙
从头算量子化学方法
凝聚态物理
化学物理
纳米技术
化学
分子
光电子学
物理
催化作用
有机化学
生物化学
作者
Zhen Feng,Yi Li,Yaqiang Ma,Yipeng An,Xianqi Dai
出处
期刊:Chinese Physics B
[IOP Publishing]
日期:2021-09-01
卷期号:30 (9): 097102-097102
被引量:5
标识
DOI:10.1088/1674-1056/ac0cdb
摘要
The ferromagnetism of two-dimensional (2D) materials has aroused great interest in recent years, which may play an important role in the next-generation magnetic devices. Herein, a series of 2D transition metal-organic framework materials (TM-NH MOF, TM = Sc–Zn) are designed, and their electronic and magnetic characters are systematically studied by means of first-principles calculations. Their structural stabilities are examined through binding energies and ab-initio molecular dynamics simulations. Their optimized lattice constants are correlated to the central TM atoms. These 2D TM-NH MOF nanosheets exhibit various electronic and magnetic performances owing to the effective charge transfer and interaction between TM atoms and graphene linkers. Interestingly, Ni- and Zn-NH MOFs are nonmagnetic semiconductors (SM) with band gaps of 0.41 eV and 0.61 eV, respectively. Co- and Cu-NH MOFs are bipolar magnetic semiconductors (BMS), while Fe-NH MOF monolayer is a half-semiconductor (HSM). Furthermore, the elastic strain could tune their magnetic behaviors and transformation, which ascribes to the charge redistribution of TM-3d states. This work predicts several new 2D magnetic MOF materials, which are promising for applications in spintronics and nanoelectronics.
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