中国物理B ›› 2026, Vol. 35 ›› Issue (7): 77102-077102.doi: 10.1088/1674-1056/ae815f

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Structural asymmetry induced high Curie temperature and large out-of-plane piezoelectricity in Gd2COF MXenes and Gd2COF/MoS2 heterostructure

Yan Hu(胡焱)1,2,†, Yu-Ling Song(宋玉玲)3, Yu-Hong Huang(黄育红)4, Shu-Yao Cao(曹舒尧)5, and Fei Ma(马飞)6,‡   

  1. 1 School of Electronic Information, Huzhou College, Huzhou 313000, China;
    2 Huzhou Key Laboratory for Urban Multidimensional Perception and Intelligent Computing, Huzhou College, Huzhou 313000, China;
    3 College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
    4 School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China;
    5 School of Physics and Electronic Information, Yan'an University, Yan'an 716000, China;
    6 State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710119, China
  • 收稿日期:2026-03-16 修回日期:2026-06-23 接受日期:2026-06-24 发布日期:2026-07-15
  • 通讯作者: Yan Hu, Fei Ma E-mail:huyan@zjhzu.edu.cn;mafei@mail.xjtu.edu.cn
  • 基金资助:
    Project supported by the Initial Scientific Research Fund of Talent Introduction in Huzhou College (Grant No. RK64003), Huzhou National Science Fund Project (Grant No. 2025YZ49), the Zhejiang Provincial Natural Science Foundation of China (Grant No. ZCLQN26A0403), and the National Natural Science Foundation of China (Grant No. 12404040). This study was carried out at the Bingshui Riverside super-computing Center (Grant No. BRSC), and the calculations were performed on TianHe-2.

Structural asymmetry induced high Curie temperature and large out-of-plane piezoelectricity in Gd2COF MXenes and Gd2COF/MoS2 heterostructure

Yan Hu(胡焱)1,2,†, Yu-Ling Song(宋玉玲)3, Yu-Hong Huang(黄育红)4, Shu-Yao Cao(曹舒尧)5, and Fei Ma(马飞)6,‡   

  1. 1 School of Electronic Information, Huzhou College, Huzhou 313000, China;
    2 Huzhou Key Laboratory for Urban Multidimensional Perception and Intelligent Computing, Huzhou College, Huzhou 313000, China;
    3 College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
    4 School of Physics & Information Technology, Shaanxi Normal University, Xi'an 710119, China;
    5 School of Physics and Electronic Information, Yan'an University, Yan'an 716000, China;
    6 State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710119, China
  • Received:2026-03-16 Revised:2026-06-23 Accepted:2026-06-24 Published:2026-07-15
  • Contact: Yan Hu, Fei Ma E-mail:huyan@zjhzu.edu.cn;mafei@mail.xjtu.edu.cn
  • Supported by:
    Project supported by the Initial Scientific Research Fund of Talent Introduction in Huzhou College (Grant No. RK64003), Huzhou National Science Fund Project (Grant No. 2025YZ49), the Zhejiang Provincial Natural Science Foundation of China (Grant No. ZCLQN26A0403), and the National Natural Science Foundation of China (Grant No. 12404040). This study was carried out at the Bingshui Riverside super-computing Center (Grant No. BRSC), and the calculations were performed on TianHe-2.

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摘要： Two-dimensional (2D) rare-earth (RE) ferromagnetic (FM) materials exhibit significant potential for next-generation spintronic devices. In this work, first-principles calculations are performed to study the MXene Gd$_2$COF monolayer. We demonstrate that Gd$_2$COF is a ferromagnetic half-metal with a large magnetic moment of 13 $\mu_{\rm B}$ per formula unit and a Curie temperature ($T_{\rm C}$) of 750 K, the highest one among the reported RE monolayers. The high $T_{\rm C}$ is attributed to both the out-of-plane structural asymmetry induced interlayer FM double-exchange interaction and the dual intralayer FM super-exchange pathways. Additionally, the system possesses a wide band gap of 3.09 eV and a magnetic anisotropy energy (MAE) of $-0.25 $ meV, features consistent with half-metallicity and ferromagnetism. The monolayer Gd$_2$COF is metallic with $-5 %\sim -4 %$ biaxial strain, transforms into a half-metal with $-3 % \sim 3 %$ biaxial strain, and then becomes a semiconductor with $4 % \sim 5 %$ biaxial strain. It has a high Curie temperature of 550 $\rm K\sim 900 $ K throughout the entire strain range. The Curie temperature decreases with increasing biaxial strain due to the weakened Gd-Gd and Gd-C/O/F bonds. Furthermore, the monolayer exhibits significant out-of-plane piezoelectricity at tensile strains of 4% and 5%. Furthermore, the planar Gd$_2$COF can be stabilized when supported on monolayer MoS$_2$ substrate to avoid bending. The Gd$_{2}$COF/MoS$_{2}$ heterostructure also has a high Curie temperature of 550 $\rm K\sim 900 $ K with $-5 % \sim 5 %$ biaxial strain. The metal-half-metal-semiconductor transition and large piezoelectricity with strain can be similarly observed in this heterostructure.

关键词: rare-earth metal, ferromagnetism, piezoelectricity

Abstract: Two-dimensional (2D) rare-earth (RE) ferromagnetic (FM) materials exhibit significant potential for next-generation spintronic devices. In this work, first-principles calculations are performed to study the MXene Gd$_2$COF monolayer. We demonstrate that Gd$_2$COF is a ferromagnetic half-metal with a large magnetic moment of 13 $\mu_{\rm B}$ per formula unit and a Curie temperature ($T_{\rm C}$) of 750 K, the highest one among the reported RE monolayers. The high $T_{\rm C}$ is attributed to both the out-of-plane structural asymmetry induced interlayer FM double-exchange interaction and the dual intralayer FM super-exchange pathways. Additionally, the system possesses a wide band gap of 3.09 eV and a magnetic anisotropy energy (MAE) of $-0.25 $ meV, features consistent with half-metallicity and ferromagnetism. The monolayer Gd$_2$COF is metallic with $-5 %\sim -4 %$ biaxial strain, transforms into a half-metal with $-3 % \sim 3 %$ biaxial strain, and then becomes a semiconductor with $4 % \sim 5 %$ biaxial strain. It has a high Curie temperature of 550 $\rm K\sim 900 $ K throughout the entire strain range. The Curie temperature decreases with increasing biaxial strain due to the weakened Gd-Gd and Gd-C/O/F bonds. Furthermore, the monolayer exhibits significant out-of-plane piezoelectricity at tensile strains of 4% and 5%. Furthermore, the planar Gd$_2$COF can be stabilized when supported on monolayer MoS$_2$ substrate to avoid bending. The Gd$_{2}$COF/MoS$_{2}$ heterostructure also has a high Curie temperature of 550 $\rm K\sim 900 $ K with $-5 % \sim 5 %$ biaxial strain. The metal-half-metal-semiconductor transition and large piezoelectricity with strain can be similarly observed in this heterostructure.

Key words: rare-earth metal, ferromagnetism, piezoelectricity

中图分类号:  (Rare earth metals and alloys)

  • 71.20.Eh
77.80.B- (Phase transitions and Curie point) 77.84.-s (Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials)