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 or-dering 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 up arrow polarization state, the heterostructure is AFM quasi-half metal, and in the Sc2CO2-P down arrow 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 ex-ternal strains. Our study proposes a robust multiferroic candidate enabling the application for nonvolatile electrical control of 2D antiferromagnets.(c) 2023 Elsevier B.V. All rights reserved.