A straightforward approach to the fabrication of quantum‐dot (QD)‐in‐polymer solid composites with a tunable content of the nanoparticles is presented. This procedure includes the colloidal synthesis of QDs based on CuInS2 with their subsequent shelling with ZnS and ligand exchange with two molecules containing monomer units. These QDs, on the one hand, retain their bright photoluminescence after the exchange. On the other hand, their functionalized surface bears double‐bond‐containing groups that are copolymerizable with common monomers such as styrene and methyl methacrylate via free radical polymerization. The composites possess an enhanced photostability, in particular polystyrene‐based solids, being tested in a focus of a powerful irradiation. During this treatment, an interesting light‐soaking effect consisting in a significant enhancement of the photoluminescence is observed. Owing to their superior stability under the light irradiation, these composites are very promising for application in low‐cost solar‐energy devices such as photovoltaic windows, solar concentrators, spectral converters. Perspectives of the practical application of the composites are well supported by Monte Carlo simulations. The developed method of surface engineering can be applied to a wide range of other QDs to incorporate them into a polymer matrix and fabricate highly transparent and stable composites.

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Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO)n (n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)60 nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)12 nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)12 clusters with common quadrangle edges.

Gas sensing properties of metal oxide nanopowders (ZnO, TiO2, WO3, SnO2) with average diameters of 40–60 nm were analyzed by room-temperature photoluminescence spectroscopy. The influence of gas environment (O2, N2, H2, CO, CO2) on the emission intensity was investigated for metal oxide nanopowders with surface doped by impurities (Pt, Ag, Au, Sn, Ni or Cu). Established physicochemical regularities of modification of surface electronic states of initial and doped nanopowders during gas adsorption. The nature of metal oxide nanopowder gas-sensing properties (adsorption capacity, sensitivity, selectivity) has been established and the design and optimal materials for the construction of the multi-component sensing matrix have been selected.