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Spin-Polarized DFT+U Study of Surface-Functionalized Cr3C2 MXenes: Tunable Electronic and Magnetic Behavior for
Zixiang Tong1, Yange Suo1, Shaozheng Zhang2
1School of Mechanical and Energy Engineering, Zhejiang University of Science and Technology, Liuhe Road 318#, Hangzhou 310023, China.
None:
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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