Prediction of two-dimensional monolayer C2O2Fe with chiral magnetic and ferroelectric orders

Abstract

Low-dimensional multiferroics are highly desired for applications and contain exotic physical properties. Here we predict a two-dimensional material, C₂O₂Fe monolayer, through Fe intercalation in the graphene oxide monolayer. The crystal stable texture, chiral spin order, and ferroelectric polarization of the C₂O₂Fe monolayer are theoretically studied by considering the electron on-site Coulomb interaction and spin orbit coupling, which also manifests the ferroelectric polarization and reversal barrier at 30% biaxial tensile strain comparable with the other two-dimensional ferroelectric materials, such as GeS and GeSe. Moreover, first-principles calculations show that the polarization flipping is accompanied by spin orientation reversal, when the ferroelectric polarization is upward to the plane, a clockwise chiral antiferromagnetic ground state is obtained, while when the polarization is downward, the monolayer shows the anticlockwise chiral antiferromagnetic structure. In this sense, a strong electrically controlled magnetism exists in the designed C₂O₂Fe monolayer film.