Energy Storage, Journal Year: 2025, Volume and Issue: 7(3)
Published: April 1, 2025
ABSTRACT The first principles calculations were applied to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) sulfide (ZnS) heterostructures adsorbed with H 2 O molecules. A comprehensive investigation on grabbing by ZnO/ZnS was carried out using DFT computations at CAM–B3LYP–D3/6–311 + G (d, p) level theory. hypothesis energy adsorption phenomenon confirmed density distributions extracted from CDD, TDOS/PDOS/OPDOS, LOL parameters for ZnO/ZnO–H or ZnS/ZnS–H O. vaster jointed area engaged an isosurface map H/OH ZnO ZnS surface toward formation ZnO–H ZnS–H complex due labeling atoms O1, Zn15, O27, S27, H29, H30. Therefore, it can be considered that in functionalized might have more impressive sensitivity accepting electrons process adsorption. It is considerable when all are coated OH groups, semiconducting behavior recovered. Depending heterostructures, exhibits both chemisorption dissociation surfaces heterostructures. Finally, observed prepared nano semiconductors exhibit significant activity through H(OH) enhanced attributed slower recombination electron–hole pairs this semiconductor material. reactive species • , − believed play important roles devices.
Language: Английский