Magnetic properties of nonmetal doped SiC monolayer: Density functional calculations

Abstract The structural, electronic and magnetic properties of doped SiC monolayer with a series of nonmetal atoms, including B, Cl, F, N, and O, are systematically investigated using first-principles calculations. Nonmagnetic behavior shows in the B and O-doped systems. The magnetism has been observed in the cases of Cl, F, and N, which is originated from the 2p (3p) electrons of F/N (Cl) and its neighboring C 2p states. Meanwhile, these nonmetal elements can induce impurity channels around Fermi level (E F ), which reduce band gap of the systems. It implies that the B- and O-doped SiC monolayers tune into narrow gap semiconductors without magnetic character. The X-doped (X = B, Cl, F, N, and O) SiC systems are promising candidates for spintronic devices in the future.