Significant Enhancement of Perpendicular Magnetic Anisotropy in Fe/MoSi2N4 by Hole Doping

Abstract This study proposes a novel approach to enhanced the perpendicular magnetic anisotropy (PMA) of Fe adsorbed on a MoSi2N4 substrate through hole doping. First principles calculations are employed to investigate the PMA of freestanding Fe and Fe/MoSi2N4 complex system. It is found that the PMA of Fe atom slightly increases from freestanding Fe monolayer to the Fe/MoSi2N4 system, which is attributed to the overlap between Fe-3d and N-2p orbitals. More interestingly, it is found that the PMA of Fe atoms in Fe/MoSi2N4 can be further enhanced by hole doping, which enables the PMA to increase significantly, up to four times the original value. This finding provides a promising way to enhance the PMA in two-dimensional spintronic devices. These results offering potential applications in developing advanced Two-dimensional (2D) spintronic devices.