Transition metal doped ZnO nanoparticles with enhanced photocatalytic and antibacterial performances: Experimental and DFT studies

Transition metal doped ZnO (TM-ZnO) nanoparticles with 3% dopant content are successfully prepared via a simple solvothermal route. This work highlights Mn, Fe, Co, Ni or Cu ions as the dopant transition metals. The as-prepared samples are wurtzite phase ZnO crystals, and the average sizes of undoped ZnO and TM-ZnO nanoparticles range from 200 nm to 400 nm. XPS studies confirm that the transition metal ions are successfully doped into the crystal lattice of ZnO. The band gaps of the undoped ZnO and TM-ZnO crystals are calculated by using UV-DRS spectroscopic measurements. The visible light response of ZnO nanomaterials is improved by doping transition metal ions. For investigating the influence of transition metal doping on the photocatalytic performance of ZnO, the photodegradation rate of methylene blue (MB) is investigated under simulated sunlight irradiation. The photocatalytic properties of ZnO doped with transition metals are improved at different degrees, among which Cu-doped ZnO exhibits the best photocatalytic performance. Based on density functional theory (DFT) calculation result, a possible photocatalytic mechanism is proposed. Furthermore, the antibacterial performance of Cu-doped ZnO is investigated by selecting E. coli, under simulated sunlight irradiation and remarkable sterilization of E. coli is achieved.