Structural, electronic and ferromagnetic properties in Zn1-xMnxO using an experimental and theoretical approach

In this work, the authors report the structural, electronic, and magnetic properties of Mn-modified ZnO nanoparticles (Zn1-xMnxO3, x = 0.02, 0.04, and 0.06) prepared by a simple sol-gel route. First-principles calculations were performed to describe the electronic and magnetic behavior of 2, 4, and 6% Mn-doped ZnO. In addition, the Hubbard correction in the 3d orbitals of transition metals and O-2p orbitals allows a more realistic approximation of the electronic and magnetic properties. The X-ray diffraction analysis demonstrated that all samples crystallize in the wurtzite structure belonging to the P63mc space group. At the same time, based on the minimum energy criterion, first-principles calculations demonstrated that the structures of 4 and 6% Mn-doped ZnO are more stable and thermodynamically favorable. Theoretical-experimental comparison of the bandgap values revealed a blue shift in energy with increasing Mn doping concentration. Magnetic measurements show that all samples exhibit room temperature weak ferromagnetism in agreement with our theoretical calculations at 0K for 4 at. % and 6 at. %. Theoretically as well as experimentally, an increase in the magnetization of ZnO is observed attributed, exclusively, to Mn2+ ions. •The XRD results demonstrated that all samples crystallized in the Wurtzite structure belonging to the P63mc space group.•UV–Vis results revealed a blue shift in bandgap with an increase in Mn %, a result supported by the theoretical analysis.•Magnetic results demonstrate weak-ferromagnetism for all samples which further in agreement with theoretical calculations.