Electronic structure, magnetic anisotropy and Curie temperature of multiferroic MnSe2/Sc2CO2 van der Waals heterostructures

Abstract

The integration of ferromagnetic and ferroelectric materials induces perpendicular magnetic anisotropy, a phenomenon that has garnered significant attention in the field of spintronics. In this study, two-dimensional multiferroic MnSe₂/Sc₂CO₂ van der Waals heterostructures were fabricated, and their magnetoelectric coupling properties were systematically investigated using first-principles calculations. By deliberately modulating the polarization states, it was observed that the easy magnetization axes consistently aligned out-of-plane, a hallmark of Heisenberg ferromagnetism. Moreover, through atom-resolved and orbital-resolved magnetic anisotropy energy (MAE) analyses, the fundamental mechanisms governing polarization-controlled magnetic anisotropy in the MnSe₂/Sc₂CO₂ heterostructures were elucidated. Notably, the heterostructures exhibited a significant shift in the Schottky barrier height upon ferroelectric polarization reversal. Additionally, Monte Carlo simulations were utilized to estimate the Curie temperature (T_C) of the MnSe₂/Sc₂CO₂ heterostructures. These findings not only contribute to the advancement of next-generation spintronics and non-volatile electrical control but also provide a foundational framework for the design of high-performance nanoscale devices with enhanced functional capabilities.