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