Ferroelectric control of band alignments and magnetic properties in the two-dimensional multiferroic VSe 2 /In 2 Se 3 .

Our first-principles evidence shows that the two-dimensional (2D) multiferroic VSe 2 /In 2 Se 3 experiences continuous change of electronic structures, i.e. with the change of the ferroelectric (FE) polarization of In 2 Se 3 , the heterostructure can possess type-I, -II, and -III band alignments. When the FE polarization points from In 2 Se 3 to VSe 2 , the heterostructure has a type-III band alignment, and the charge transfer from In 2 Se 3 into VSe 2 induces half-metallicity. With reversal of the FE polarization, the heterostructure enters the type-I band alignment, and the spin-polarized current is turned off. When the In 2 Se 3 is depolarized, the heterostructure has a type-II band alignment. In addition, influence of the FE polarization on magnetism and magnetic anisotropy energy of VSe 2 was also analyzed, through which we reveal the interfacial magnetoelectric coupling effects. Our investigation about VSe 2 /In 2 Se 3 predicts its wide applications in the fields of both 2D spintronics and multiferroics.