Adsorption of Metal Atoms on SiC Monolayer

Abstract

The electronic, magnetic, and optical behaviors of metals (M = Ag, Al, Au, Bi, Ca, Co, Cr, Cu, Fe, Ga, K, Li, Mn, Na, Ni) adsorbed on the SiC monolayer have been calculated based on density functional theory (DFT). The binding energy results show that all the M-adsorbed SiC systems are stable. All the M-adsorbed SiC systems are magnetic with magnetic moments of 1.00 μB (Ag), 1.00 μB (Al), 1.00 μB (Au), 1.01 μB (Bi), 1.95 μB (Ca), 1.00 μB (Co), 4.26 μB (Cr), 1.00 μB (Cu), 2.00 μB (Fe), 1.00 μB (Ga), 0.99 μB (K), 1.00 μB (Li), 3.00 μB (Mn), and 1.00 μB (Na), respectively, except for the Ni-adsorbed SiC system. The Ag, Al, Au, Cr, Cu, Fe, Ga, Mn, and Na-adsorbed SiC systems become magnetic semiconductors, while Bi, Ca, Co, K, and Li-adsorbed SiC systems become semimetals. The Bader charge results show that there is a charge transfer between the metal atom and the SiC monolayer. The work function of the K-adsorbed SiC system is 2.43 eV, which is 47.9% lower than that of pristine SiC and can be used in electron-emitter devices. The Bi, Ca, Ga, and Mn-adsorbed SiC systems show new absorption peaks in the visible light range. These results indicate that M-adsorbed SiC systems have potential applications in the field of spintronic devices and solar energy conversion photovoltaic devices.