Stability and role of zinc and sulfur atoms on the electronic properties and density of states of zinc sulfide during [H/OH] adsorption

This research article wants to investigate the structural stability and electronic properties of Zinc sulfide (Zn 14 S 13 ) heterocluster through H 2 O molecule adsorption using first-principles studies. A comprehensive investigation on H 2 O grabbing by Zn 14 S 13 heterocluster 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 2 O binding induced non-spherical distribution of Zn 14 S 13 heterocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of TDOS/PDOS/OPDOS, and LOL for pristine and hydrated Zn 14 S 13 heterocluster. A vaster jointed area engaged by an isosurface map for H 2 O adsorption on Zn 14 S 13 surface towards formation of hydrated Zn 14 S 13 complex due to labeling atoms of O1, Zn15, S27, H29, H30. Therefore, it can be considered that zinc in the functionalized Zn 14 S 13 might have more impressive sensitivity for accepting the electrons in the process of H 2 O adsorption. It is considerable that when all surface atoms of Zn 14 S 13 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.