Electric field control of single-molecule magnetism in MPc/In 2 Se 3 (M = Mo, Tc, and Ru) heterostructure engineering

Abstract Transition-metal phthalocyanine ( M Pc) ( M = Mo, Tc, and Ru) molecules have attracted significant attention due to their potential applications in spintronics devices. Here, we investigate the magnetoelectric effect between M Pc and the ferroelectric In 2 Se 3 substrate using first-principles calculations. The study focuses on changes in the magnetic moment (M s ) and magnetic anisotropy energy (MAE) of M Pc when the polarization direction of the In 2 Se 3 is reversed. We find that the M s and MAE values exhibit variations in response to the reversal of substrate polarization. All the MoPc, TcPc, and RuPc systems exhibit perpendicular MAE. The study explores the charge transfer mechanism in the RuPc/In 2 Se 3 system within a superexchange model. A remarkable finding is the ability to induce a switch between semiconductor and near-metallic states in M Pc by altering the electric polarization of the In 2 Se 3 from upward to downward. The external electric field causes a deviation in the polarization direction of the In 2 Se 3 substrate, influencing the strengths of MAE and M s in the M Pc system. Interestingly, it effectively enhances spin polarization. This study provides valuable guidance for further advancements in this exciting field of research.