Band shifting and magnetic anisotropy switching induced by electric field in CrI3/1T′-MX2 heterojunction

Abstract

Manipulating magnetism by the electric field (EF) is a well-established technology that has been applied in two-dimensional materials systems. Here, based on first-principles calculations, we study the influence of the EF on the band structure and magnetic characteristics of the CrI3/1T′-MX2 heterojunction. The results show amounts of charge exchange at the interface accompanying an obvious band shifting at the Γ point around the Fermi level. The magnetic moment of CrI3/1T′-MX2 is visibly increased under an external EF relative to isolated CrI3. Particularly, the magnetic anisotropy of CrI3/1T′-MX2 switching from out-of-plane to in-plane can be modulated by the EF, while this change does not occur in isolated CrI3. In addition, the topological properties of the heterojunction are still preserved by a nontrivial topological invariant Z 2 = 1. Our findings provide theoretical guidance for the spintronic application of CrI3/1T′-MX2 materials.