Mn-doped ZnO nanoparticles: Preparation, characterization, and calculation of electronic and magnetic properties

Abstract

Graphical abstractDisplay Omitted Highlights► Zn1-xMnxO nanoparticles were prepared by PEG sol-gel. ► The nanoparticles were investigated by using TEM. ► It has been theoretically investigated by first principle. ► The Mn-doped ZnO shows ferromagnetism. ► It has an intermediate band when doped with Mn. In this work, Zn1-xMnxO nanoparticles were prepared by PEG sol-gel method. Structure and morphologies of Zn1-xMnxO nanoparticles were investigated by using transmission electron microscope. Magnetic properties were measured by using a vibrating sample magnetometer (VSM). In calculation, electronic structure and magnetic properties for pure ZnO and Zn1-xMnxO have been investigated by means of the first principle calculations based on local density approximation (LDA) and LDA+U scheme, packaged in the ABINIT code. The calculation was performed using self-consistent projected augmented plane wave (PAW). The zinc oxide was modeled using 2i2i2 super-cell (totally containing 32 atoms) in ideal hexagonal wurtzite structure. A 9i9i5 Monkhorst-Pack k-point mesh was used for the super cell calculation and a plane wave cutoff energy of 16 Hartree was used to assure convergent results. The results indicate that ZnO has energy band-gap about 1.97eV which is underestimated when compared to experiments. The magnetic dipole moments of the Zn1-xMnxO when the manganese contents (x) are 0.0000, 0.0625, 0.1250 and 0.1875 equal 0.00µb, 3.83µb, 7.78µb and 10.37µb, respectively. The doped manganese atoms seem to play an important role for the appearance of ferromagnetism.