This study demonstrates that surface functionalization influences electronic structure and magnetic properties in Cr3C2 MXenes, suggesting implications for spintronics.
Surface functionalization is key for tuning the electronic and magnetic properties essential in spintronics, yet its impact on chromium-based MXenes (Cr3C2T2) is not fully understood. Using spin-polarized DFT+U, this study investigates how O, F, and OH groups modify the magnetic state, electronic structure, and Curie temperature. Functionalization dramatically changes magnetism: O termination gives ferromagnetism, while F and OH yield ferrimagnetism. Our results show surface functionalization effectively adjusts the Curie temperature, critical for spintronic materials. The electronic character is highly functional group dependent: pristine Cr3C2 is half-metallic, Cr3C2O2 metallic, and Cr3C2F2/Cr3C2(OH)2 semiconducting with narrow gaps. Structures with dynamic stability are analyzed through phonon spectroscopy. These findings provide fundamental insights into controlling MXene properties via surface functionalization, guiding the design of next-generation spintronic materials.
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Tong et al. (2025) studied this question.
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