Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC(2)N: A First-principles Study

Based on the monolayer BC(2)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(2)N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC(2)N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC(2)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(2)N, whereas Cr and Mn atoms are physically adsorbed on BC(2)N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC(2)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(2)N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.