Room-Temperature Ferromagnetism in ZnTe Nanosheet Doped by Transition Metal Atom

To investigate the potential functionalities of transition metal atom (V, Cr, Mn, Fe, Co, and Cu)-doped ZnTe nanosheets in nanoscale science and spintronic applications, we conducted spin-polarized density functional theory calculations. This study focused on doping at various concentrations of transition metal atoms, with the Zn edge which was the substitution position. The pristine ZnTe nanosheet is intrinsically nonmagnetic; however, the introduction of transition metal atoms induces spontaneous spin polarization, resulting in a significant magnetic moment. Electronic structure calculations reveal distinct conducting behaviors—semiconducting and half-metallic—depending on the concentration of the dopant atoms. Furthermore, the calculated Curie temperature, obtained through mean-field approximation, indicates values exceeding room temperature for all concentrations of V, Cr, Fe, and Cu, with an increasing trend as the concentration of transition metal atoms rises. These findings suggest that Cr-, Fe-, and Cu-doped ZnTe nanosheets may be good candidates for spintronic applications due to their ferromagnetism and high Curie temperatures.