期刊
CHINESE PHYSICS B
卷 30, 期 9, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1674-1056/ac0cdb
关键词
two-dimensional metal-organic frameworks; electronic structure; magnetic property; strain engineering
资金
- National Natural Science Foundation of China [62074053, 61901161, 21906041, 11774079]
- Natural Science Foundation of Henan Province, China [202300410226, 202300410237, 202300410100]
- Henan Overseas Expertise Introduction Center for Discipline Innovation [CXJD2019005]
- key scientific research projects of Colleges and universities in Henan Province, China [21A480004, 152102210306, 1921023104993, 19B450001]
A series of 2D transition metal-organic framework materials have been designed and systematically studied for their electronic and magnetic properties through first-principles calculations. Different TM-NH MOF nanosheets exhibit various electronic and magnetic behaviors, showing potential for applications in spintronics and nanoelectronics.
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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