Structure, magnetism, and electronic properties of MXene bilayer Fe2NO2H (x = 1.5, 1)/Ti2CO2 stacked heterojunction

In this study, the interface structures, atom-resolved magnetism, density of states (DOS), and spin polarization of atomic terminations in the MXene bilayer Fe2NO2Hx(x = 1.5, 1)/Ti2CO2 heterojunction were comprehensively investigated using first-principles calculations. The various interface relaxed atomic position behaviors of the atomic terminations were studied. Moreover, the atom-resolved spin magnetic moments of the magnetic atoms were changed due to the rehybridization caused by interface symmetry breaking. Further analysis on DOS and projected DOS indicated that the MXene bilayer Fe2NO2H/Ti2CO2 heterojunction interface preserved 100% spin polarization, indicating that the heterostructure has more advantages in spintronics applications.