A first-principles study on the multiferroicity of semi-modified X2M (X = C, Si; M = F, Cl) monolayers

Abstract

The research of two-dimensional multiferroic materials has attracted extensive attention in recent years. In this work, we systematically investigated the multiferroic properties of semi-fluorinated and semi-chlorinated graphene and silylene X₂M (X = C, Si; M = F, Cl) monolayers under strain using first principles calculations based on density functional theory. We find that the X₂M monolayer has a frustrated antiferromagnetic order, and a large polarization with a high reversal potential barrier. When increasing the applied biaxial tensile strain, the magnetic order remains unchanged, but the polarization flipping potential barrier of X₂M gradually decreases. When the strain increases to 35%, although the energy required to flip the fluorine and chlorine atoms is still very high in the C₂F and C₂Cl monolayers, it goes down to 312.5 meV and 260 meV in unit cells of the Si₂F and Si₂Cl monolayers, respectively. At the same time, both semi-modified silylenes exhibit metallic ferroelectricity with a band gap of at least 0.275 eV in the direction perpendicular to the plane. The results of these studies show that Si₂F and Si₂Cl monolayers may become a new generation of information storage materials with magnetoelectric multifunctional properties.