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.

Automated summary

We investigated the electronic and magnetic properties of a multiferroic heterostructure, CrMoC2S6/Sc2CO2, and found that the CrMoC2S6 monolayer maintains antiferromagnetic ordering under both polarization states in the Sc2CO2 layer. Various electronic properties can be achieved due to interfacial charge transfer and effective electric field. The electronic property of the heterostructure can also be switched under external strains, enabling its application in nonvolatile electrical control of 2D antiferromagnets.