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This study presents theoretical and experimental investigations into the electron and hole color centers in BaFBr crystals, characterizing their electronic and optical properties. Stoichiometric BaFBr crystals grown by the Steber method were used in the experiments. Radiation defects in BaFBr crystals were created by irradiation with 147 MeV 84Kr ions with up to fluences of 1010–1014 ions/cm2. The formation of electron color centers (F(F−), F2(F−), F2(Br−)) and hole aggregates was experimentally established by optical absorption spectroscopy. Performed measurements are compared with theoretical calculations. It allows us to determine the electron transition mechanisms and investigate the processes involved in photoluminescence emission in Eu-doped BaFBr materials to enhance the understanding of the fundamental electronic structure and properties of electron and hole color centers formed in BaFBr crystals. [ABSTRACT FROM AUTHOR]

Today, BaFBr crystals activated by europium ions are used as detectors that store absorbed energy in metastable centers. In these materials, the image created by X-ray irradiation remains stable in the dark for long periods at room temperature. As a result, memory image plates are created, and they are extended to other types of ionizing radiation as well. Despite significant progress towards X-ray storage and readout of information, the mechanisms of these processes have not been fully identified to date, which has hindered the efficiency of this class of phosphors. In this study, using photoluminescence (PL), optical absorption (OA), Raman spectroscopy (RS), and atomic force microscopy (AFM), the luminescence of oxygen vacancy defects to BaFBr crystals irradiated with 147 MeV 84Kr and 24.5 MeV 14N ions at 300 K to fluences (1010–1014) ion/cm2 was investigated. BaFBr crystals were grown by the Shteber method on a special device. Energy-dispersive X-ray spectroscopy (EDX) analysis revealed the presence of Ba, Br, F, and O. The effect of oxygen impurities present in the studied crystals was considered. The analysis of the complex PL band, depending on the fluence and type of ions, showed the formation of three types of oxygen vacancy defects. Macrodefects (tracks) and aggregates significantly influence the luminescence of oxygen vacancy defects. The creation of hillocks and tracks in BaFBr crystals irradiated with 147 MeV 84Kr ions is shown for the first time. Raman spectra analysis confirmed that BaFBr crystals were amorphized by 147 MeV 84Kr ions due to track overlap, in contrast to samples irradiated with 24.5 MeV 14N ions. Raman and absorption spectra demonstrated the formation of hole and electron aggregate centers upon swift heavy ions irradiation. [ABSTRACT FROM AUTHOR]

We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO2 nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions as a basis set, was combined with hybrid density functional theory (DFT). Our results show qualitative agreement in predicting the formation of stable point defects due to atom substitutions on the surface of the SnO2 nanowire. Doping induces substantial atomic relaxation in the nanowires, changes in the covalency of the dopant–oxygen bond, and additional charge redistribution between the dopant and nanowire. Furthermore, our calculations reveal a narrowing of the band gap resulting from the emergence of midgap states induced by the incorporated defects. This study provides insights into the altered electronic properties caused by Mg, Si, and Zn doping, contributing to the further design of SnO2 nanowires for advanced electronic, optoelectronic, photovoltaic, and photocatalytic applications. [ABSTRACT FROM AUTHOR]

Samples of ZrO2 ceramics with different concentrations of impurity titanium ions were synthesized by mixing zirconium and titanium oxide powders in different mass ratios. The X-ray diffraction analysis was used to determine the phase composition, lattice parameters, and crystallite size of the ceramics with varying dopant concentrations. Upon irradiation of the samples with 220 MeV Xe ions to a fluence of 1010 ions/cm2, a decrease in the intensity of the pulsed cathodoluminescence band at 2.5 eV was observed. Additionally, ion irradiation resulted in the emergence of a new thermoluminescence peak at 450–650 K attributed to radiation-induced traps of charge carriers. Further analysis revealed that the thermoluminescence curves of samples irradiated with electrons and ions comprise a superposition of several elementary peaks. Notably, a complex non-monotonic dependence of cathodo- and thermoluminescence intensity on titanium concentration was observed, suggesting the influence of concentration quenching and the presence of tunneling transitions. [ABSTRACT FROM AUTHOR]

A synthetic single crystal of magnesium-aluminate spinel was irradiated perpendicularly to the (111) plane with swift heavy xenon ions with an energy of 220 MeV. The modified layer was attested based on Raman scattering spectra recorded while focusing on the surface. A decrease in surface crystallinity was observed, reflected in the changes in fundamental optical characteristics such as the band gap and the energies of static and dynamic disorder. In this study, we demonstrate, along with the modification of optical characteristics and the formation of a disordered layer, the creation of new optically active centers. The luminescent properties of these centers were analyzed. The effect of temperature flare-up in the 3.4 eV band of the excitation spectrum was determined. The low sensitivity of Cr3+ luminescence to SHI is demonstrated. [ABSTRACT FROM AUTHOR]

In In this study, the optical properties of magnesium-aluminate spinel were examined after being irradiated with 220 MeV Xe ions. The research aimed to simulate the impact of nuclear fuel fission fragments on the material. The following measurements were taken during the experiments: transmission spectra in the IR region (190–7000) nm, optical absorption spectra in the range (1.2–6.5) eV, and Raman spectra were measured along the depth of ion penetration from the surface to 30 µm. A peak with a broad shape at approximately 5.3 eV can be observed in the optical absorption spectrum of irradiated spinel crystals. This band is linked to the electronic color centers of F+ and F. Meanwhile, the band with a maximum at ~(3–4) eV is attributed to hole color centers. Apart from the typical Raman modes of an unirradiated crystal, additional modes, A1g* (720 cm−1), and Eg* (385 cm−1), manifested mainly as an asymmetric shoulder of the main Eg mode, are also observed. In addition, the Raman spectroscopy method showed that the greatest disordering of crystallinity occurs in the near-surface layer up to 4 μm thick. At the same time, Raman scattering spectroscopy is sensitive to structural changes almost up to the simulated value of the modified layer, which is an excellent express method for certifying the structural properties of crystals modified by swift heavy ions. [ABSTRACT FROM AUTHOR]

Herein, the optical absorption, X‐ray diffraction (XRD) analysis data, and mechanical properties along the ion path are analyzed for gadolinium gallium garnet (Gd3Ga5O12 or GGG) single crystals irradiated with fast 84Kr ions to fluences of 1013–1014 ion cm−2. It is found that the optical absorption spectra of Czochralski‐grown unirradiated GGG crystal consist of relatively narrow lines in the UV spectral range associated with the 4f–4f transitions in Gd3+ ions. Transitions from the 6S7/2 ground state to the 6P, 6J, and 6D states in the Gd3+ cation are visible. An additional absorption band is also observed at 350 nm, which is associated with an uncontrolled Ca impurity. In irradiated GGG single crystals, a shift of the fundamental absorption edge by ≈30 nm to the long‐wavelength part of the spectrum is observed. The observed changes are caused by structural disturbances caused by depletion of the surface layer and an increase in the number of displaced atoms accompanied by an increase in the crystal lattice parameter. XRD analysis shows the presence of size effects and deformation of interplanar distances due to the displacement of atoms from the sites of the crystal lattice with subsequent migration. Hardness measurements show ion‐induced softening, which may be due to ion‐induced amorphization. [ABSTRACT FROM AUTHOR]

ZnSeO3 nanocrystals with an orthorhombic structure were synthesized by electrochemical and chemical deposition into SiO2/Si ion-track template formed by 200 MeV Xe ion irradiation with the fluence of 107 ions/cm2. The lattice parameters determined by the X-ray diffraction and calculated by the CRYSTAL computer program package are very close to each other. It was found that ZnSeO3 has a direct band gap of 3.8 eV at the Γ-point. The photoluminescence excited by photons at 300 nm has a low intensity, arising mainly due to zinc and oxygen vacancies. Photoluminescence excited by photons with a wavelength of 300 nm has a very low intensity, presumably due to electronic transitions of zinc and oxygen vacancies. [ABSTRACT FROM AUTHOR]

The synthesis of CdTe nanocrystals (NCs) is performed by electrochemical deposition into prepared ion tracks in a a‐SiO2/Si‐n template. As a result, CdTe NCs are obtained in a wurtzite (WZ) crystal phase. The measurement of the current–voltage characteristics shows that the CdTe (WZ NC)/SiO2/Si system obtained in this way has n‐type conductivity. Computer simulations using the CRYSTAL computer code show good agreement between experimental and calculated lattice parameters. The theoretical calculations also show that the crystal has a direct bandgap at the Γ point of the Brillouin zone. [ABSTRACT FROM AUTHOR]