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

• Published in: Materials science in semiconductor processing Vol. 16; no. 2; pp. 231 - 237
• Main Authors: Benstaali, W., Bentata, S., Abbad, A., Belaidi, A.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.04.2013; Elsevier
• Subjects: Applied sciences; Chromium; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Copper; Electron states; Electronics; Exact sciences and technology; Half-metallic; Iron; Magnetic moment; Magnetic properties and materials; Magnetoelectric, magnetostrictive, magnetoacoustic, magnetooptic and magnetothermal devices. Spintronics; Manganese; Methods of electronic structure calculations; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures; Physics; Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices; Semiconductors; Small particles and nanoscale materials; Spin-up/spin-down; Studies of specific magnetic materials; Zinc selenides; Half-metallic; Spin-up/spin-down; Optical properties; Magnetic moment; Doping; Ferromagnetic materials; Zinc selenides; Copper additions; Transition element additions; Optical characteristic; Iron additions; Ab initio calculations; Copper; Magnetic properties; Electronic properties; Discrete Fourier transforms; Doped materials; Magnetic moments; Spin polarization; Manganese additions; APW calculations; Electronic structure; Transition elements; Density functional method; Semimetals; Codoping; Spintronics
• ISSN: 1369-8001; 1873-4081
• DOI: 10.1016/j.mssp.2012.10.001

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 3μB to 4μB. 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.