Abstract
Surface functionalization is key for tuning the electronic and magnetic properties essential in spintronics, yet its impact on chromium-based MXenes (Cr(3)C(2)T(2)) 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 Cr(3)C(2) is half-metallic, Cr(3)C(2)O(2) metallic, and Cr(3)C(2)F(2)/Cr(3)C(2)(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.