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

Using the full-potential linearized augmented plane wave method with generalized gradient approximation, the magnetic properties and the electronic structure of the boron-doped ZnSe (zinc blende phase) are investigated. Spin polarization calculations show the magnetic moment of the 64-atoms supercell containing one BSe (BZn) is 3.00 (0.015) μB. The density of states indicates the magnetic moments of the BSe doped configuration mainly come from the doped boron atoms and a few from its neighboring zinc atoms. The ferromagnetic and antiferromagnetic calculations for several doped configurations suggest BSe could induce stable ferromagnetic ground state in ZnSe hosts and ferromagnetic couplings exist between the doped boron atoms. Electronic structures show that BSe is p-type ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism, while the BZn doped configuration is n-type semiconductor. Relative shallow acceptor and donor levels indicate boron-doped ZnSe is ionized easily at working temperatures.