Transition metal dichalcogenide (TMD) MoS${}_2$ and WS${}_2$ monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS${}_2$@ZnO and WS${}_2$@ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS${}_2$ and WS${}_2$ monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

Predicted by Landau in 1933, the self-trapped electron in PbCl ₂ , for the first time was experimentally detected by Nistor et al . and Hirota et al . in 1993, and computationally modelled by Mastrikov et al . in 2021.

Recent experimental findings suggest that strontium titanate SrTiO₃ (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, the model for faceted nanoparticles was created. The multifaceted nanoparticles’ surface is considered by us as a combination of flat and “stepped” facets. Ab initio calculations of the adsorption of water and oxygen evolution reaction (OER) intermediates were performed. Our findings suggest that the “slope” part of the step showed a natural similarity to the flat surface, whereas the “ridge” part exhibited significantly different adsorption configurations. On the “slope” region, both molecular and dissociative adsorption modes were possible, whereas on the “ridge”, only dissociative adsorption was observed. Water adsorption energies on the “ridge” ( $-1.50$ eV) were significantly higher than on the “slope” ( $-0.76$ eV molecular; $-0.83$ eV dissociative) or flat surface ( $-0.79$ eV molecular; $-1.09$ eV dissociative).