Dissecting the effect of doping transition metals on zinc sulfide semiconductor for H 2 O-adsorption: an electronic analysis by quantum frameworks

Abstract In this investigation, the effects of titanium (Ti) and chromium (Cr) doping through H 2 O adsorption on zinc sulfide (ZnS) nanoparticle (NPs) were evaluated. This research article wants to explore the electronic-structure traits of transition metals of Ti and Cr doped-ZnS heterocluster through H 2 O molecule adsorption using first-principles studies. A detailed study was performed using DFT calculations at the CAM-B3LYP-D3/LANL2DZ, 6-311+G (d,p) level to investigate how H 2 O is captured by a ZnS, Ti-ZnS or Cr-ZnS heterocluster. The weak signal strength observed near the parallel edge of the nanocluster sample could be because of the non-spherical arrangement of the ZnS, Ti-ZnS or Cr-ZnS heterocluster caused by H/OH binding. This hypothesis about energy absorption was supported by analyzing the density distributions of TDOS, PDOS, OPDOS, ELF for both the bare and water-coated ZnS, Ti-ZnS and Cr-ZnS heteroclusters. An isosurface map showed a larger area involved in H 2 O adsorption on the ZnS, Ti-ZnS or Cr-ZnS surface, leading to the formation of a hydrated ZnS (H 2 O), Ti-ZnS (H 2 O) and Cr-ZnS (H 2 O)complexes, with specific atoms labeled as O1, Zn15/Ti15/Cr15, O27, H29, and H30. Based on this, it could be said that the Zn/Ti/Cr in the cubic ZnS, Ti-ZnS or Cr-ZnS, respectively has a greater ability to accept electrons during H 2 O adsorption. It’s also important to note that when all the surface elements of ZnS, Ti-ZnS or Cr-ZnS are covered by OH − /H + ions, the semiconducting treatment is restored. These findings suggest that the electronic properties can be adjusted by controlling the adsorption position on the ZnS, Ti-ZnS or Cr-ZnS surface. This study aims to explore methods for treating water and enhancing the effectiveness of titanium zinc sulfide and chromium zinc sulfide alloy photocatalysts in removing pollutants. The findings can potentially lead to the development of more efficient water purification processes through further research on photocatalysts.