Experimental and theoretical study of visible light driven scandium (III) doped ZnO for antibacterial activity

Abstract

Abstract ZnO was doped with Sc(III) ions to obtain a low-cost and environment-friendly antibacterial material with highly synergistic antimicrobial activity. The combination of experimental results and theoretical insights was used to describe the effect of Sc doping on the electronic and structural properties of ZnO. Sc(III)-doped ZnO materials with different Sc(III) contents were deposited on white carbon black (WCB) by a facile sol-gel method. The Sc(III) doped antibacterial materials were characterized by FESEM, EDX, HR-TEM, BET, XPS, XRD, ICP-OES, UV–visible spectroscopy, Fastsage and Materials Studio (MS). The antibacterial activities of Zn WCB and Zn–Sc WCB were determined by counting Escherichia coli (E. coli) and Staphylococcus aureus (S.aureus) colonies on bacterial culture plates. The results show that the specific surface area of Sc-doped Zn on WCB was increased by 31.9 m2/g compared to Zn WCB. The optimum doping ratio of Zn and Sc was determined in Zn0.9574Sc0.0426O cut from hexagonal wurtzite structure ZnO. Moreover, pure ZnO and Zn0.9574Sc0.0426O models were established by density functional theory (DFT). The experimental results and DFT calculations demonstrated that ZnO WCB possessed excellent antibacterial properties after doping with Sc. This improved antibacterial activity was due to the effects of Sc2O3 on the ZnO lattice, which resulted in the generation of excess reactive oxygen species (ROS).