Tunable electronic properties of the ferromagnetic VS2/ZnPSe3 van der Waals heterostructure under external electric field

Abstract

By using first-principles calculations, we demonstrate the coexistence of stable ferromagnetic ordering and tunable semiconductor characteristic in VS2/ZnPSe3 heterostructure under external electric field (E⊥). The in-plane magnetic anisotropy (IMA) in VS2 is almost unchanged by forming VS2/ZnPSe3, while the Curie temperature (TC) of VS2/ZnPSe3 (∼345 K) is slightly smaller than that of VS2 monolayer (∼360 K). Furthermore, a staggered type-II band alignment is spontaneously established at the interface between VS2 and ZnPSe3, and a direct band gap (∼0.47 eV) in the spin-up channel. A semiconductor-to-metal transition occurs when the positive E⊥ reaches 0.3 V/Å. The staggered type-II band alignment in the spin-up channel can be tuned to type-I once the negative E⊥ exceeds -0.3 V/Å. We systemically study the related mechanism, which can be attributed to charge transferring between VS2 and ZnPSe3 and the quasi-Fermi levels splitting of them under external electric field.