Anchoring of H/OH on the ZnO Nanocluster as a Semiconductor: Electronic Properties Evaluation through Surface Adsorption by First Principles Studies

Abstract

Zinc oxide (ZnO) monolayers as a typical two-dimensional material has also been wide considered. Herein, based on first-principles calculations, the effect of individual water adsorption and hydroxyl group functionalization on the atomic and electronic structures of ZnO monolayer has been investigated. A comprehensive investigation on H2O grabbing by ZnO nanocluster 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 nanocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for ZnO and ZnO(H2O). A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO surface towards formation of ZnO (H2O) complex due to labeling atoms of O1, Zn15, O27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO 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 are coated by OH and H groups, the semiconducting behavior is recovered. This work has opened a new avenue for preparing potential high-performance ZnO-based optoelectronic instruments.