In this study, the structural, electronic, and elastic properties of cubic zirconium dioxide (c-ZrO₂) were investigated using the Density Functional Theory (DFT) approach. Lattice parameter optimization revealed that the lattice constant is 5.107 Å, the Zr–O bond length is 2.21 Å, and the unit cell density is 6.075 g/cm³ for the B3LYP functional. The bandgap width was determined to be 5.1722 eV. The investigation of the elastic properties of the cubic ZrO₂ crystal determined the Young’s modulus, bulk modulus, Poisson’s ratio, and hardness, which were found to be 315.91 GPa, 241 GPa, 0.282, and 13 (Hv), respectively, under zero external pressure. These results confirm the mechanical stability of ZrO₂.

Spectroscopic and thermoactivation methods were used to study the processes of accumulation of electron and hole trapping centers and energy transfer of electronic excitations to impurities in ${\mathrm{C}\mathrm{a}\mathrm{S}\mathrm{O}}_4\text{-}\mathrm{M}\mathrm{n}$ and ${\mathrm{B}\mathrm{a}\mathrm{S}\mathrm{O}}_4\text{-}\mathrm{M}\mathrm{n}$. It is shown that electronic trapping centers are created during the excitation of an anionic complex as a result of charge transfer from ${\mathrm{O}}^{2-}\to {\mathrm{S}\mathrm{O}}_4^{2-}$ to closely spaced anionic complexes ${\mathrm{S}\mathrm{O}}_4^{2-}$ in ${\mathrm{C}\mathrm{a}\mathrm{S}\mathrm{O}}_4$ and ${\mathrm{B}\mathrm{a}\mathrm{S}\mathrm{O}}_4$. In ${\mathrm{C}\mathrm{a}\mathrm{S}\mathrm{O}}_4$ and ${\mathrm{B}\mathrm{a}\mathrm{S}\mathrm{O}}_4$, energy transfer from the host to impurities occurs at the moment of charge transfer from the excited anionic complex to the combined radiative electronic state at 2.95–3.1 eV. This combined state is formed from electronic trapping centers ${\mathrm{M}\mathrm{n}}^{+}\text{-}{\mathrm{S}\mathrm{O}}_4^{-}$ and ${\mathrm{S}\mathrm{O}}_4^{3-}\text{-}{\mathrm{S}\mathrm{O}}_4^{-}$. It was found that the emerging combined radiative states at 2.95–3.1 eV of sulfates, which are formed as a result of charge transfer from the excited anionic complexes to the excited state of impurities, ${\mathrm{T}\mathrm{l}}^{+},{\mathrm{C}\mathrm{u}}^{+},{\mathrm{a}\mathrm{n}\mathrm{d} \mathrm{M}\mathrm{n}}^{2+}$, occupy the same energy levels as the intrinsic electronic trapping center ${\mathrm{S}\mathrm{O}}_4^{3-}$ of the host at 2.95–3.17 eV. Experimental results show that during UV photon irradiation, anionic complexes are excited mainly near impurities in sulfates.

The creation of a combined radiative state at 2.95–3.1 eV in the phosphor ${CaSO}_4-{Dy}_{ }^{3+}$ has been investigated using vacuum ultraviolet and thermoactivation spectroscopy methods. It is shown that the combined radiative electronic state is formed from the radiative electronic states of the impurity electronic trapping centers ${Dy}_{ }^{2+}-{ SO}_4^{-}$ and the intrinsic electronic radiative states ${SO}_4^{3-}-{SO}_4^{-}$ during the excitation of the anion complex ${SO}_4^{2-}$, as a result of charge transfer from the excited anion complex $O_{ }^{2-}-{Dy}_{ }^{3+}$ to the impurities and the neighboring anion complex $O^{2-}-{ SO}_4^{2-}$. In the ${CaSO}_4-Dy$ phosphor, the combined radiative electronic state and impurity emission of ${Dy}_{ }^{3+}$, 2.16 eV and 2.56 eV are excited by photons with energies of 3.95–4.0 eV and 4.5–4.6 eV. Energy transfer from the matrix to the ${Dy}_{ }^{3+}$ impurities is revealed upon thermal exposure as a result of the ionization of the electronic capture centers of ${Dy}^{2+}$ and ${SO}_4^{3-}$.

This work presents a theoretical investigation of ionic conductivity in cubic zirconia (c-ZrO₂) doped with magnesium, using density functional theory (DFT) with the hybrid B3LYP functional as implemented in the CRYSTAL23 software package. It was found that the spatial arrangement of magnesium atoms and oxygen vacancies significantly affects the energy barriers for oxygen ion migration. Configurations with magnesium located along and outside the migration path were analyzed. The results show that when Mg²⁺ is positioned along the migration trajectory and near an oxygen vacancy, stable defect complexes are formed with minimal migration barriers ranging from 0.96 to 1.32 eV. An increased number of Mg atoms can lead to a further reduction in the barrier, although in certain configurations the barriers increase up to 3.0–4.6 eV. When doping occurs outside the migration path, the energy profile remains symmetric and moderate (0.9–1.1 eV), indicating only a weak background influence. These findings highlight the critical role of coordinated distribution of Mg atoms and oxygen vacancies along the migration pathway in forming efficient ion-conducting channels. This insight offers potential for designing high-performance zirconia-based electrolytes for solid oxide fuel cells and sensor applications.

Quantum-confined CdTe nanoplatelets (NPL) are synthesized in colloidal solutions. The formation, growth, and transformation of 2D NPLs are monitored using UV-visible absorption PL spectroscopy and transmission electron microscopy. The luminescence intensity of NPL dependences on the temperature and injection of precursors is shown. It is found that the luminescence spectra shift to the long-wavelength region with increasing temperature due to an increase in the thickness of the NPL. The dependence of the band gap on the thickness of the NPL is shown. The band gap is determined by the thickness and number of layers. The dependence of the concentration of precursors in the reaction mass and the kinetics of NPL growth are shown. The excitation of defect states luminescence depends on the coordinating oleic ligand. The crystal structure of the CdTe NPL was analyzed via the electron diffraction pattern (ED), which allows a comparative conclusion about the crystal structure of the obtained NPL samples.

Colloidal quasi-two-dimensional cadmium chalcogenide nanoplatelets have attracted considerable interest due to their narrow excitonic emission and absorption bands, making them promising candidates for advanced optical applications. In this study, the synthesis of quasi-two-dimensional CdSe NPLs with a thickness of 3.5 monolayers was investigated to understand the effects of synthesis temperature on their stoichiometry, morphology, and optical properties. The NPLs were synthesized using a colloidal method with temperatures ranging from 170 °C to 210 °C and optimized precursor ratios. Total reflection X-ray fluorescence (TXRF) analysis was employed to determine stoichiometry, while high-resolution transmission electron microscopy (HRTEM) and UV-Vis spectroscopy and photoluminescence spectroscopy were used to analyze the structural and optical characteristics. The results showed a strong correlation between increasing synthesis temperature and the enlargement of nanoscroll diameters, indicating dynamic growth. The best results in terms of uniformity, stoichiometry, and optical properties were achieved at a growth temperature of 200 °C. At this temperature, no additional optical bands associated with secondary populations or hetero-confinement were observed, indicating the high purity of the sample. Samples synthesized at lower temperatures exhibited deviations in stoichiometry and optical performance, suggesting the presence of residual organic compounds.