Ab-initio study of magnetic, electronic and optical properties of ZnSe doped-transition metals

The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Five 3d transition elements were used as a dopant: Cr, Mn, Fe, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced; on the contrary, transition elements showing delocalized quality such as Cr, Fe and Co doped ZnSe might be promising candidates for application in spintronics. In addition, the three materials (CrZnSe, FeZnSe and CoZnSe) are half-metallic and ferromagnetic with an important magnetic moment ranging from 3 mu(B) to 4 mu(B). Furthermore, we have computed optical properties of pure ZnSe, CrZnSe, FeZnSe and CoZnSe, and found a pronounced peak occurring at low energies in all the optical curves due to TM impurity and a low difference between doped and undoped compounds for higher energies. (c) 2012 Elsevier Ltd. All rights reserved.