Density-functional theory study on ferromagnetism in N:ZnS

► Based on density-functional theory calculations, the electronic structures and magnetism of N-doped ZnS are investigated. We find the following results: ► An isolated N atom produces a total magnetic moment of 1.0 μB and introduces spin-polarized 2p states in the band gap. The origin of the magnetic moments is the holes in N 2p band of the N dopant. ► Several doping configurations studied suggest the existence of ferromagnetic coupling between N atoms. ► The long-range ferromagnetic order in N:ZnS system is mainly driven by N-Zn-S-Zn-N coupling chain through the strong p-p interactions between N and host S atoms.