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

doi:10.1088/1674-1056/ae815f

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.

Keywords: rare-earth metal ferromagnetism piezoelectricity

Received: 16 March 2026
Revised: 23 June 2026
Accepted manuscript online: 24 June 2026

PACS:	71.20.Eh	(Rare earth metals and alloys)
	77.80.B-	(Phase transitions and Curie point)
	77.84.-s	(Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials)

Fund: 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.

Corresponding Authors: Yan Hu, Fei Ma
E-mail: huyan@zjhzu.edu.cn;mafei@mail.xjtu.edu.cn

Cite this article:

Yan Hu(胡焱), Yu-Ling Song(宋玉玲), Yu-Hong Huang(黄育红), Shu-Yao Cao(曹舒尧), and Fei Ma(马飞) Structural asymmetry induced high Curie temperature and large out-of-plane piezoelectricity in Gd₂COF MXenes and Gd₂COF/MoS₂ heterostructure 2026 Chin. Phys. B 35 077102

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

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