中国物理B ›› 2021, Vol. 30 ›› Issue (9): 97102-097102.doi: 10.1088/1674-1056/ac0cdb

所属专题： SPECIAL TOPIC — Two-dimensional magnetic materials and devices

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Magnetic and electronic properties of two-dimensional metal-organic frameworks TM3(C2NH)12

Zhen Feng(冯振)1,2, Yi Li(李依)1, Yaqiang Ma(马亚强)1, Yipeng An(安义鹏)1,†, and Xianqi Dai(戴宪起)1,‡   

  1. 1 School of Physics, Henan Normal University, Xinxiang 453007, China;
    2 School of Materials Science and Engineering, Henan Institute of Technology, Xinxiang 453000, China
  • 收稿日期:2021-04-20 修回日期:2021-06-07 接受日期:2021-06-21 出版日期:2021-08-19 发布日期:2021-08-30
  • 通讯作者: Yipeng An, Xianqi Dai E-mail:ypan@htu.edu.cn;xqdai@htu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 62074053, 61901161, 21906041, and 11774079), the Natural Science Foundation of Henan Province, China (Grant Nos. 202300410226, 202300410237, and 202300410100), Henan Overseas Expertise Introduction Center for Discipline Innovation (Grant No. CXJD2019005), and key scientific research projects of Colleges and universities in Henan Province, China (Grant Nos. 21A480004, 152102210306, 192102310499, and 19B450001).

Magnetic and electronic properties of two-dimensional metal-organic frameworks TM3(C2NH)12

Zhen Feng(冯振)1,2, Yi Li(李依)1, Yaqiang Ma(马亚强)1, Yipeng An(安义鹏)1,†, and Xianqi Dai(戴宪起)1,‡   

  1. 1 School of Physics, Henan Normal University, Xinxiang 453007, China;
    2 School of Materials Science and Engineering, Henan Institute of Technology, Xinxiang 453000, China
  • Received:2021-04-20 Revised:2021-06-07 Accepted:2021-06-21 Online:2021-08-19 Published:2021-08-30
  • Contact: Yipeng An, Xianqi Dai E-mail:ypan@htu.edu.cn;xqdai@htu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 62074053, 61901161, 21906041, and 11774079), the Natural Science Foundation of Henan Province, China (Grant Nos. 202300410226, 202300410237, and 202300410100), Henan Overseas Expertise Introduction Center for Discipline Innovation (Grant No. CXJD2019005), and key scientific research projects of Colleges and universities in Henan Province, China (Grant Nos. 21A480004, 152102210306, 192102310499, and 19B450001).

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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.

关键词: two-dimensional metal-organic frameworks, electronic structure, magnetic property, strain engineering

Abstract: 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.

Key words: two-dimensional metal-organic frameworks, electronic structure, magnetic property, strain engineering

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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73.22.-f (Electronic structure of nanoscale materials and related systems) 73.40.Vz (Semiconductor-metal-semiconductor structures)