Theoretical Characterization of the Magnetic Properties of Vanadium-doped Ti2C MXenes
MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for spintronics, magnetic sensing, and data storage. We study the effect of V doping in Ti2C using first principle and Monte-Carlo simulations. Our results show that pristine Ti2C exhibits ferromagnetic intralayer and antiferromagnetic interlayer exchange interactions, yielding an antiferromagnetic ground state. Vanadium incorporation alters these couplings, yet all doped configurations - Ti7VC4 and three Ti6V2C4 variants - retain predominantly antiferromagnetic order. Despite the preserved ground state, V doping enhances the magnetic response, most notably in the p-Ti6V2C4 configuration, which displays increased low-field susceptibility and partial spin alignment across layers. As experimentally isolating individual doped phases is unlikely, samples will consist of mixed configurations whose collective behavior nonetheless exhibits clear signatures of V-induced magnetic modification. These results reveal how transition-metal substitution tunes exchange interactions in MXenes and offer guidance for engineering their magnetic functionalities.