Magneto-electronic properties and manipulation effects of Fe-adsorbed Sb/WS₂ heterostructure

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/WS₂ heterostructure, and consider its adsorbed Fe atoms. The calculated adsorption energy shows that T_W, V_Sb adsorption 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_W adsorption and the T_{S_M} adsorption make the nonmagnetic semiconducting heterostructure become a half-semiconductor (HSC), while V_Sb adsorption 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.