Magnetic and Electronic Properties of AlN/VSe2 van der Waals Heterostructures from Combined First-Principles and Schrodinger-Poisson Simulations

Nonmagnetic nitride-based van der Waals magnetic heterostructures, introducing magnetism by constructing heterostructures with a two-dimensional room-temperature intrinsic ferromagnet and manipulating both the charge and the spin degrees of freedom, are important materials for developing high-performance low-dimensional spintronic devices. To obtain the unique physical properties of novel devices, a fundamental physical understanding of this material system is highly desired. The electronic and magnetic properties of the AlN/VSe2 van der Waals heterostructure are studied systematically by combining first-principles calculations and Schrodinger-Poisson simulations. The AlN/VSe2 van der Waals heterostructure presents superior physical properties such as a large conduction band offset, ferromagnetic ground state, magnetic anisotropy, and high Curie temperature. Meanwhile, the band alignment and Curie temperature of the AlN/VSe2 van der Waals heterostructure can be modulated by biaxial strain or an electric field, while the easy magnetization axis remains the in-plane direction. Varying the sheet carrier density changes the energy levels, shifts the average charge position, and tilts the conduction band profile. Our method can also be applied to study the interface properties of other van der Waals heterostructure systems.