Magneto-electronic properties and manipulation effects of Fe-adsorbed Sb/WS<sub>2</sub> heterostructure

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Abstract

To study the induced magnetism mechanism and magneto-electronic properties of non-magnetic two-dimensional van der Waals heterostructure adsorbing magnetic atoms, we construct Sb/WS ₂heterostructure, and consider its adsorbed Fe atoms. The calculated adsorption energy shows that T _W, V _Sbadsorption are the most likely positions for Fe atom adsorbed below and above the heterostructure, respectively, and T _{S_M}adsorption is the most likely position for Fe atom adsorbed between two monolayers. The induced magnetism is due to the electron-spin rearrangement caused by the expansion of valence electronic configuration (VEC) and charge transfer after Fe atoms have been adsorbed. The T _Wadsorption and the T _{S_M}adsorption make the nonmagnetic semiconducting heterostructure become a half-semiconductor (HSC), while V _Sbadsorption turns the heterostructure into a bipolar magnetic semiconductor (BMS). In particular, the calculated magnetized energy indicates that the interlayer T _{S_M}adsorption leads the heterostructure to holding the highest magnetic stability, which is enough to resist the influence of thermal fluctuation at room temperature. Quantum manipulation can cause the heterostructure to produce abundant magnetism, especially the flexible change of magnetic phase. For example, the application of external electric field can give rise to the magnetic phase transition among HSC, HM (half-metal) and BMS for the heterostructure, and the vertical strain can make the heterostructure realize the magnetic phase transition among HSC, HM and MM (magnetic metal). This study shows that the heterostructure can increase the adsorption region of transition metal atoms (below, interlayer and above), so as to produce rich magnetism, especially for the interlayer adsorption of transition metals, its magnetic stability against temperature is significantly enhanced.

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Corresponding author:Zhang Zhen-Hua,zhzhang@csust.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant No. 61771076), the Natural Science Foundation of Hunan Province, China (Grant No. 2020JJ4625), and the Scientific Research Fund of Education Department of Hunan Province, China (Grant No. 19A029).

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Adsorbed site	μ₀/μ_B	μ/μ_B(M/μ_B)	VEC	VEC^*	ΔQ/\|e\|	E_M/meV
T_W	4	2.002 (2.023)	3d/4s 6/2	3d/4s/4p 6.923/0.354/0.304	–0.423	75.3
T_{S_m}	4	2.002 (2.290)	3d/4s 6/2	3d/4s/4p 7.011/0.568/0.304	–0.119	146.46
V_Sb	4	2.004 (2.313)	3d/4s 6/2	3d/4s/4p 7.030/0.577/0.330	–0.065	10.02

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Vol. 71, Issue 21 - 2022-11-05

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