| Summary: | Based on the monolayer BC<sub>2</sub>N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC<sub>2</sub>N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC<sub>2</sub>N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC<sub>2</sub>N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC<sub>2</sub>N, whereas Cr and Mn atoms are physically adsorbed on BC<sub>2</sub>N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC<sub>2</sub>N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC<sub>2</sub>N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.
|
|---|
