Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC2N: A First-principles Study

Abstract

Based on the monolayer BC2N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC2N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC2N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC2N, 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 BC2N, whereas Cr and Mn atoms are physically adsorbed on BC2N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC2N 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 BC2N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.

Light elements adsorption modulates the electronic structure of h-BC2N/g-C6N6 nanoribbons

“…Non-magnetic narrow band gap semiconductors have the advantages of low power consumption, high photoelectric conversion efficiency, high stability, and reliability, which make them have wide application prospects in various application fields. In contrast, the band gap decreases, and the magnetic moment increases after the adsorption of the Al atom, making it a promising narrow band gap semiconductor material for applications in magnetic microelectronic devices [44,45]. Excitingly, compared with the unadsorbed h-BC 2 N/g-C 6 N 6 nanoribbons, upon the adsorption of N and P atoms, the properties of N-h-BC 2 N/g-C 6 N 6 and P-h-BC 2 N/g-C 6 N 6 nanoribbons both turn into half-metal properties [1].…”

Construction of dual active sites for efficient alkaline hydrogen evolution: single-metal-atoms supported on BC2N monolayers

“…The bandgap of the perfect BC 2 N is calculated to be 1.62 eV, which is in good agreement with the previous theoretical value (1.58 eV). 56 After doping with M, all the considered M@BC 2 N catalysts are metallic, which is beneficial to electron transfer (Fig. S2, ESI †).…”