Carrier-doping and biaxial strain driven enhancement of magnetic anisotropy in AgVP2Se6 monolayer

Synthesized AgVP2Se6, an intrinsic ferromagnetic semiconductor with van der Waals layered structure, has opened possibilities for investigating two-dimensional magnetism and spintronic device applications. Magnetic anisotropy energy (MAE) defines the stability of magnetization in a specific direction with respect to the crystal lattice and is an important parameter for nanoscale applications. Here, we systematically study the MAE of AgVP2Se6 monolayers using carrier doping and biaxial strain, through first-principles calculations. Our computational analysis reveals that carrier doping amplifies the MAE to 0.33 meV/atom. Subsequent synergistic application with biaxial strain further elevates the MAE to 1.72 meV/atom. Orbital-resolved analysis identifies the enhancement mechanism through distinct contributions from V and Ag atoms: ⟨dxy|Lz|dx2−y2⟩ and ⟨dyz|Lx|dz2⟩ orbitals in V atoms cooperate with ⟨dyz|Lz|dxz⟩ and ⟨dyz|Lx|dz2⟩ components from Ag atoms. Additionally, the magnetic exchange interaction is also enhanced under modulation of carrier doping and biaxial strain, the nearest-neighbor exchange constant increases to 1.85 meV. By carrying out Monte Carlo simulations, we predict the Curie temperature (TC) enhanced up to ∼100 K. This work establishes an effective strategy for improving the MAE of AgVP2Se6 and significantly advances its potential for spintronic applications at low temperatures.