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Collection of scientific works Nanosystems, nanomaterials, nanotechnologies Year 2025 Volume 23, Issue 2
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Fatemeh MOLLAAMIN

Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, Turkey

Smart Nanocomposites of ZnO & ZnS as Potent Semiconductors Through Hydrogen-Bonded Engineering in Transistors

449–465 (2025)

PACS numbers: 61.46.Bc, 68.43.Bc, 71.15.Mb, 73.20.Hb, 73.22.Lp, 81.07.Nb, 85.30.De

We employ first-principles calculations to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and zinc sulphide (ZnS) heteroclusters adsorbed with H2O molecule. A comprehensive investigation on H2O grabbing by ZnO/ZnS heteroclusters is carried out using DFT computations at the CAM–B3LYP–D3/6–311G(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 absorption phenomenon is confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and LOL for ZnO/ZnO–H2O or ZnS/ZnS–H2O. A vaster jointed area is 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 labelling 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 behaviour is recovered. Our results open up the possibility of tailoring the electronic properties by controlling the surface adsorption sites.

KEY WORDS: cubic ZnO/ZnS heteroclusters, semiconductor, H/OH adsorption, first-principles calculations

DOI:  https://doi.org/10.15407/nnn.23.02.0449

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