Tuning magnetism by electric field in MnPS3/Sc2CO2 van der Waals heterostructure

Combining a two-dimensional (2D) antiferromagnetic (AFM) material, MnPS3 and a 2D ferroelectric material, Sc2CO2, we propose 2D van der Waals (vdW) heterostructure multiferroics to realize strong magnetoelectric coupling, which is important for designing high-performance magnetoelectric devices. By using first-principles simulations, it is found that the transition from an AFM state to a ferromagnetic (FM) state of a MnPS3 layer could be realized by reversing the polarization direction of a Sc2CO2 layer. We further reveal that such strong magnetoelectric effects originate from the large inter-layer charge transfer due to the competitive interaction between the difference of the interface work functions between MnPS3 and Sc2CO2 and the strong electronegativity of the O atom interface in the Sc2CO2 layer. Our results suggest a feasible scheme for constructing 2D vdW heterostructure multiferroics with very strong inter-layer magnetoelectric coupling effect.