Structural Stability,Electronic and Magnetic Properties of O-doped Monolayer C_2N

Based on the first-principles of density functional theory, the structural stability,electronic and magnetic properties of the O-doped monolayer C_2N are investigated. In details, the lattice parameters, band structures, density of states and phonon dispersions of O-doped monolayer C_2N are obtained and analyzed. Our results show that the introduction of oxygen dopants can cause a significant local lattice distortion. The band structure indicates that monolayer C_2N is a semiconductor with a direct band gap of 1.631 eV. The electronic properties of monolayer C_2N can be regulated by oxygen dopant atoms with different numbers. However, doping nonmetal oxygen element in monolayer C_2N does not affect its magnetic properties. In other words, the pure and O-doped systems are all nonmagnetic. The phonon dispersions of all the O-doped cases are found to have not any imaginary frequencies, which indicates that the structures of these O-doped systems have good structural stability.