Article ID Journal Published Year Pages File Type
726888 Materials Science in Semiconductor Processing 2013 7 Pages PDF
Abstract

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 μB to 4 μB. 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.

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Physical Sciences and Engineering Engineering Electrical and Electronic Engineering
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