Synthesis, characterization, DFT calculations, and anticancer properties of VI-period and f-block elements-substituted zinc oxide nanopowders

Nanotechnology provides promising ways in which a wide range of new materials can be manufactured which appear to have enormous potential in the field of biomedicine and life sciences. ZnO can be applied in many physical and optical processes and used as a good anti-cancer agent. ZnO NPs are recognized as SAFE or GRAS, non-toxic and biocompatible particles. In this study, wurtzite ZnO samples co-doped by rare earth elements (Tb, Er) were prepared via sol-gel auto-combustion route and their crystallographic structure as well as their morphologies were examined using XRD and TEM techniques. The analysis disclosed that all synthesized products crystallized in a hexagonal structure and the crystallites/particles size diminished with the increase of co-doping content. The electronic structure and optical properties of the different products were assessed using DFT calculations. Doping Tb and Er rare earth elements into ZnO has a significant effect on its optoelectronic properties. The computational study showed that the co-doping of Tb and Er on pure ZnO decreased the band gap and increased the refractive index. The extinction spectrum of pristine ZnO showed a peak in the ultraviolet region at 5 eV, while those of the co-doped ZnO samples displayed stronger peaks in the infrared region (near 0.4 eV). The anticancer properties of Tb/Er co-doped ZnO nanoparticles were examined on cervical cancer (HeLa cells) and colon cancer (HCT-116) by using an in vitro MTT assay. The cell viability assay findings indicated a reduction in HeLa and HCT-116 cells after 48 h of treatment of the synthesized samples. The treatment with co-doped ZnO nanoparticles produced chromatin condensation and formation of apoptotic bodies in HCT-166 cells, which indicates that the prepared co-doped ZnO nanoparticles induced programmed cell death in HCT-116 cells. According to these results, it can be concluded that the prepared Tb/Er co-doped ZnO nanoparticles have promising applications in developing new optoelectronic devices and also in treating cervical and colon cancers. •VI-period and f-block elements-substituted ZnO NPs were prepared using sol-gel auto-combustion approach.•Wurtzite hexagonal crystal structure and creation of NPs were verified by XRD and TEM.•Doping VI-period and f-block elements into ZnO has a significant effect on its optoelectronic properties.•DFT study showed a decrease in band gap and an increase in the refractive index upon doping into ZnO lattice.•Er/Tb-substituted