Spin-Polarized DFT+ Study of Surface-Functionalized CrC MXenes: Tunable Electronic and Magnetic Behavior for Spintronics.

Surface functionalization is key for tuning the electronic and magnetic properties essential in spintronics, yet its impact on chromium-based MXenes (CrCT) is not fully understood. Using spin-polarized DFT+, 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 CrC is half-metallic, CrCO metallic, and CrCF/CrC(OH) 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.