Tailoring of Smart Nanocomposites of ZnO–ZnS as Balanced Semiconductors with Potent Adsorption in Advanced Facile Batteries

Abstract

We employ first-principles calculations to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and Zinc sulfide (ZnS) heteroclusters adsorbed with H₂O molecule. A comprehensive investigation on H₂O grabbing by ZnO/ZnS heteroclusters was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G (d, p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to H/OH binding induced non-spherical distribution of ZnO or ZnS heterocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS and ESP for ZnO/ZnO–H₂O or ZnS/ZnS–H₂O. A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO or ZnS surface towards formation of ZnO–H₂O or ZnS–H₂O complex due to labeling atoms of O1, Zn15, O27 or S27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO or ZnS might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO or ZnS are coated by OH and H groups, the semiconducting behavior is recovered. Our results open up the possibility of tailoring the electronic properties by controlling the surface adsorption sites.