TM2B6: a newly designed ferromagnetic 2D metal-boride with a high Curie temperature

Abstract

Exploring two dimensional materials with robust ferromagnetism is highly desired due to their potential applications in spintronic devices. Herein, we predicted a new type of two dimensional metal-boride structure, TM₂B₆, by doping 3d transition metal atoms (TM = Ti–Ni) into 8-pmmn-like borophene configurations. Our results show that these newly designed metal-borides are thermally and kinetically stable, owing to the charge compensation effect from TM atoms to the boron plane. In particular, Fe₂B₆ and Co₂B₆ are identified as robust ferromagnetic metals with an ultrahigh Curie temperature (∼420 K and ∼1190 K) and large magnetic anisotropy energies (5.60 μeV and 88.17 μeV). In particular, the ferromagnetism of Fe₂B₆ is rigid even under a 2/3 ratio of hydrogen atom functionalization. In addition, the hydrogenated TM₂B₆ system incorporated with TM = V, Fe, Co, Ni undergoes a metal–semiconductor, metal–half metal or ferromagnetic–antiferromagnetic transition. Our findings highlight the potential of TM₂B₆s to act as possible candidates for future electronic and spintronic applications.