Experimental and first-principles DFT studies of electronic, optical and magnetic properties of cerium–manganese codoped zinc oxide nanostructures

Syntheses, structural, optical and magnetic characterizations of codoped ZnO nanoparticles have been reported. Nanoparticles of Zn1−2xCexMnxO (x=0.00, 0.01, 0.02, 0.03, 0.04, and 0.05) were synthesized using a microwave-assisted combustion method. Structural, optical and magnetic properties were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), diffuse reflectance spectroscopy (DRS), photoluminescence spectroscopy (PL) and a vibrating sample magnetometer (VSM). The observed shift in XRD peak position, change in peak intensity, cell parameters, volume and stress confirmed the substitution of cerium-manganese (Ce–Mn) dopants within ZnO lattice. The synthesized nanoparticles show different microstructure without changing the parent hexagonal wurtzite structure of zinc oxide (ZnO). The average crystallites size was decreased from 43 to 21 nm. Energy dispersive X-ray spectra confirmed the presence of Ce and Mn in ZnO system and the weight percentage was nearly equal to their nominal stoichiometry. DRS analysis showed a decrease in the energy gap with increasing dopants content. The observed luminescence in the green, violet and blue regions strongly depends on the nature of the doping elements and their concentration owing to the formation of different oxygen vacancy, zinc interstitial, and surface morphology. Our results demonstrate that Mn ions doping concentration play an important role in the observed room temperature ferromagnetism (RTFM) of Ce–Mn codoped ZnO nanoparticles. First- principles calculation results indicate that Ce governs the stability, while Mn adjusts the magnetic characteristics in codoped ZnO.