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Updated: May 23, 2025
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Interface-driven spin filtering and diode effects in van der Waals junctions based on magnetic metal-organic
Mingqiang Ge1, Ziqiang Liu1, Tong Chen1
1School of Energy and Mechanical Engineering, Energy Materials Computing Center, Jiangxi University of Science and Technology, Nanchang 330013, China. lin_huang@hnu.edu.cn.
Abstract:
Modulating the interface between the molecule and electrode is an effective way to enhance the spin-polarized transport properties of molecular junctions. In this study, using first-principles calculations combined with the nonequilibrium Green's function method, we demonstrate that the spin-transport properties of Cr(pyz)2 (pyz = pyrazine)-based van der Waals junctions can be significantly regulated by the tunneling barrier and dipole between the molecule-electrode interface. Specifically, we find that the charge transfer and redistribution process within Cr(pyz)2 can give rise to a transition from a semiconductor to a half-metal in the tunneling junction, leading to a notable enhancement of the spin filtering efficiency (SFE). Besides, partial fluorination of Cr(pyz)2 has also been demonstrated to effectively enhance the electronegativity of the structure, facilitate the formation of dipole moments within the molecule and at the molecule-metal interface, and induce diode-like behavior. Our results highlight the potential of interface-driven spin filtering and diode effects in Cr(pyz)2-based van der Waals junctions, paving the way for spintronics device design.
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