Theoretical characterization of the magnetic properties of vanadium-doped Ti 2 C MXenes

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Abstract
MXenes are a versatile family of two-dimensional materials whose magnetic properties can be tailored through transition-metal substitution, opening promising opportunities for spintronic and magnetic sensing applications. In this work, we investigate the effect of vanadium doping on the magnetic properties of Ti 2 C MXenes by combining first-principles calculations and Monte Carlo simulations. Our results show that pristine Ti 2 C exhibits ferromagnetic (FM) intralayer and antiferromagnetic (AFM) interlayer exchange interactions, leading to a compensated AFM ground state. The incorporation of vanadium locally modifies the exchange pathways by introducing FM Ti–V and V–V couplings, while preserving the global AFM ordering. Although single V substitution induces only moderate changes in the magnetic response, double-doped configurations exhibit a significantly enhanced field-induced magnetization and magnetic susceptibility, evidencing a cooperative effect between multiple V centers. Among the studied configurations, the o -Ti 6 V 2 C 4 arrangement shows the strongest magnetic response, highlighting the importance of the relative dopant distribution in controlling the exchange topology. The enhanced low-field susceptibility persists up to room temperature, demonstrating the robustness of the V-induced magnetic perturbations against thermal fluctuations. These findings reveal that both dopant concentration and geometric distribution provide effective tuning parameters for engineering the magnetic functionality of MXenes, establishing multi-metallic Ti 2 C-based systems as promising candidates for future spintronic devices.
Funding Information
  • Agencia Nacional de Investigacion y Desarollo (11230223)
  • Ministry of Education of Chile (FRO 2395)
  • Centro de Investigación Asociativa ANID (CIA25002)
  • Dirección de Investigación of the Universidad de La Frontera DI-UFRO (DI23-0026)

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