2D CrMoC2S6/Sc2CO2 multiferroic heterostructure with robust antiferromagnetic ordering, switchable electronic properties and magnetic anisotropy

Multiferroic materials combining magnetic and ferroelectric properties are capable of integrating data storage and processing into a single device, which is promising for next generation electronics. In this work, the electronic and magnetic properties of a multiferroic heterostructure coupled with an antiferromagnetic (AFM) CrMoC2S6 monolayer and a ferroelectric Sc2CO2 monolayer, CrMoC2S6/Sc2CO2, was investigated by density functional theory method. Our results show that the CrMoC2S6 monolayer remains the AFM ordering under both polarization states in Sc2CO2 layer. Interestingly, various electronic properties can be obtained for the CrMoC2S6/Sc2CO2 heterostructure due to the interfacial charge transfer and effective electric field. In the Sc2CO2-P↑ polarization state, the heterostructure is AFM quasi-half metal, and in the Sc2CO2-P↓ state, the heterostructure is transitioned to be AFM semiconductor with type-II band alignments. Furthermore, the electronic property of CrMoC2S6/Sc2CO2 heterostructure can also be switched under external strains. Our study proposes a robust multiferroic candidate enabling the application for nonvolatile electrical control of 2D antiferromagnets. •A multiferroic heterostructure with AFM CrMoC2S6 monolayer and FE Sc2CO2 monolayer, CrMoC2S6/Sc2CO2, was investigated.•The CrMoC2S6 monolayer maintains the AFM ordering with high N é el temperature.•The heterostructure transforms from AFM quasi-half metal to AFM semiconductor by reversing the Sc2CO2 polarization state.•The electronic property of CrMoC2S6/Sc2CO2 heterostructure can be switched under external strains.