Origin of the Anomalous Electrical Transport Behavior in Fe-Intercalated Weyl Semimetal Td-MoTe2

Weyl semimetal T d -MoTe 2 has recently attracted much attention due to its intriguing electronic properties and potential applications in spintronics. Here, Fe-intercalated T d -Fe x MoTe 2 single crystals (0 < x < 0.15 ) are grown successfully. The electrical and thermoelectric transport results consistently demonstrate that the phase transition temperature T S is gradually suppressed with increasing x . Theoretical calculation suggests that the increased energy of the T d phase, enhanced transition barrier, and more occupied bands in 1T′ phase is responsible for the suppression in T S . In addition, a ρ α –ln T behavior induced by Kondo effect is observed with x ≥ 0.08, due to the coupling between conduction carriers and the local magnetic moments of intercalated Fe atoms. For T d -Fe 0.15 MoTe 2 , a spin-glass transition occurs at ≈10 K. The calculated band structure of T d -Fe 0.25 MoTe 2 shows that two flat bands exist near the Fermi level, which are mainly contributed by the d yz and d x 2 − y 2 ${{\rm{d}}_{{x^2} - {y^2}}}$ orbitals of the Fe atoms. Finally, the electronic phase diagram of T d -Fe x MoTe 2 is established for the first time. This work provides a new route to control the structural instability and explore exotic electronic states for transition-metal dichalcogenides.