First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe

► The intrinsic nonmagnetic boron atom can induce magnetic moment in ZnSe hosts as the boron substitute selenium. The magnetic moment in 64 atoms supercell associated with one BSe defect could reaches 3.00 μB. Furthermore, there are not magnetic secondary phase in boron doped ZnSe system, which indicate the ferromagnetism for the boron doped ZnSe would be intrinsic. ► The ferromagnetic and antiferromagnetic energy calculations for several doped configurations suggest that boron doped ZnSe favors stable ferromagnetic ground state and long distance ferromagnetic couplings exist among the doped boron atoms, which is beneficial to form the high temperature ferromagnetism. ► Electronic structures show boron-doped ZnSe is p-type ferromagnetic semiconductor, and shallow acceptor levels indicate the boron-doped ZnSe is ionized easily at room temperature, which would give rise to the charge carriers within the impurity states mobile sufficiently, benefit the conductivity and the magnetic coupling and is necessary for the spintronic device application.