Institute of Fundamental Technological Research

Hybrid-density-functional-theory calculations are used to evaluate the structural and electronic properties and formation energies of N-doped β-Ga2O3. Altogether, eleven interstitial (Ni) and three substitutional (NOI,II,III) impurity positions are investigated. Since direct evidence of N2 formation following the annealing of Ga2O3 and ZnO matrixes is revealed experimentally earlier, four complexes comprising two N atoms are also considered. It is determined that substitutional nitrogen defects act as deep acceptors, whereas the interstitial defects and N2-like complexes act as deep donors. Under Ga-rich growth conditions, substitutional nitrogen defects exhibit lower formation energies, with NOII defects being the most favorable. Under Ga-poor conditions, interstitial defects are more energetically desirable for a wide Fermi energy range, with Ni9 defect being the most favorable. The formation of the N2-like considered here at solely interstitial positions is energetically very expensive regardless of growth conditions. Finally, the Ni9–NOI complex is the most desirable one under Ga-rich conditions. This knowledge can serve as a basis for the development of optimal doping strategies, potentially leading to improved performance in future β-Ga2O3-based electronic devices.

This work aims to study a possible modification in the electronic structure of scandia-ceria-stabilized zirconia (10Sc1CeSZ) ceramics sintered at different temperatures. In addition to using X-ray diffraction (XRD), scanning electron microscopy (SEM) and impedance spectroscopy to investigate the structural and electrical properties, we employed X-ray photoelectron spectroscopy (XPS) to determine the chemical state information of the atoms involved, along with compositional analysis. As expected, a significant increase in grain ionic conductivity with the sintering temperature was present. This increase was accompanied by a decrease in the porosity of the samples, an increase in the grain size, and a transformation from the rhombohedral to the cubic phase. The phase transformation was detected not only using XRD, but also using XPS and, for this type of ceramic, XPS detected this transformation for the first time. In addition to the changes in the structural characteristics, the increase in the ionic conductivity was accompanied by a modification in the electronic structure of the ceramic surface. The XPS results showed that the surface of the ceramic sintered at the lower temperature of 1100 °C had a higher amount of Zr–OH bonds than the surface of the ceramic sintered at the higher temperature of 1400 °C. The existence of these Zr–OH bonds was confirmed using Fourier-transform infrared spectroscopy (FTIR). From this result, taken together with the difference between the oxygen/zirconium ratios in these ceramics, also identified using XPS, we conclude that there were fewer oxygen vacancies in the ceramic sintered at the lower temperature. It is argued that these two factors, together with the changes in the structural characteristics, have a direct influence on the conductive properties of the studied ceramics sintered at different temperatures.

XPS, zirconia, scandia-ceria-stabilized zirconia, ScCSZ, SOFC

In this work, hybrid density functional theory calculations are used to evaluate the structural and electronic properties and formation energies of Si-doped β-Ga2O3. Overall, eight interstitial (Sii) and two substitutional (SiGa) positions are considered. In general, our results indicate that the formation energy of such systems is significantly influenced by the charge state of the defect. It is confirmed that it is energetically more favorable for the substitution process to proceed under Ga-poor growth conditions than under Ga-rich growth conditions. Furthermore, it is confirmed that the formation of SiGaI with a tetrahedral coordination geometry is more favorable than the formation of SiGaII with an octahedral one. Out of all considered interstitial positions, due to the negative formation energy of the Si +3 charge state at i8 and i9 interstitial positions over the wide range of Fermi energy, this type of defect can be spontaneously stable. Finally, due to a local distortion caused by the presence of the interstitial atom as well as its charge state, these systems obtain a spin-polarized ground state with a noticeable magnetic moment.

Virgin and Yb-implanted epitaxial ZnO films grown using atomic layer deposition (ALD) were investigated by X-ray absorption spectroscopy (XAS). XAS study revealed a strong polarization dependence of films determined by the orientation of the polarization vector of the synchrotron radiation to the sample surface. It also indicated that the implantation and subsequent annealing have an important influence on the native point defect complexes in the ZnO. Comparison of experimental spectra with the modelled ones, which are computed based on the linear combination of model spectra corresponding to the selected point defects and their complexes, confirmed the presence of donor-acceptor complexes (mVZn - nVO, m = 1,4; n = 1,2) in the samples under study. The mechanism of vacancy complexes formation is unclear as it takes place under non-equilibrium conditions, for which any theoretical method has not been well established. Exploring the 3 d → 4 f absorption, it was found that oxidation state of Yb in ZnO is 3+, which is consistent with the XPS findings and previously conducted Resonant Photoemission Spectroscopy (RPES) investigations. The inversion of the polarization dependence for samples with different Yb fluences visible in Yb M5 spectra can be associated with a tilt of the oxygen pseudo octahedra or/and with their distortion. The analysis of the presented data suggests that the donor-acceptor complexes are present both in as grown and implanted films and may influence their electrical properties. This suggestion was confirmed by previous Hall measurements showing that the resistivity of annealed ZnO:Yb film with a fluence of 5e15 ions/cm2 decreases by about one order compared to the one with a fluence of 5e14 ions/cm2.

Creation and development of a new diagnostics useful for future thermonuclear reactors and helpful in studying impurity profiles, MHD modes/localization, and imaging are among urgent tasks in plasma research field. Global SXR imaging for DTT device in support of power exhaust programme and its consecutive impact for plasma core is an example of applicability of such diagnostics. This contribution presents the results of the ongoing development of the elaborated plasma X-ray imaging technology focusing on the design of the relevant structure of readout electrode. In order to achieve that, the details on the expected plasma radiation for the selected scenario for DTT machine were assessed. Then, the spatial distribution of plasma radiation intensity flux that will be reaching the detector window of the GEM based detector was simulated. Taking it into account along with the physical properties of the detector, the spatial and temporal distributions of charge cloud that will be reaching the readout plane were evaluated. The special design of the readout structure has been proposed that fulfil critical conditions originated from technological and physical constraints. The final effectiveness of the GEM based detector was evaluated proving that such detector is well suited for an effective plasma radiation imaging.

X-ray detectors, GEM detector simulations, gas-electron multiplier (GEM) detector, SXR plasma imaging, DTT device

The structural, electronic, and magnetic properties of low-energy rhenium implanted c-Si are examined for the first time. The damage created by rhenium ions and the following partial reconstruction of the silicon host matrix after rapid thermal annealing (RTA) are investigated as a function of the fluence. Rutherford backscattering spectrometry (RBS) results reveal that the implanted ions are located in the near-surface region with the distribution maximum at about 23 nm below the surface. The analysis of rhenium-depth distribution using the McChasy code shows that the implanted Re-ions are located in the interstitial lattice positions. The RTA leads to a partial recovery of the silicon crystal structure. According to the RBS results, the formed inclusions are not coherent with the silicon host matrix causing an increase of the lattice distortion. Analysis of channeled RBS/c spectra carried out by the McChasy code revealed different levels of bent channels in damaged regions suggesting bimodal distribution of inclusions in the silicon. Studies of high-resolution X-ray photoelectron spectroscopy (XPS) conducted after the RTA showed the shift of Re 4f7/2 binding energy (BE) by +0.68 and + 0.85 eV with respect to metallic rhenium for the samples with lower/higher fluencies, respectively. Complex XPS, density functional theory (DFT) simulations, and transmission electron microscopy (TEM) data analysis allowed us to conclude that the near-surface layer of the sample (~10 nm) consists of nanoinclusions with cubic and/or hexagonal ReSi. In the middle area of the samples, much larger nanoinclusions (>10/20 nm for higher/lower fluencies, respectively) containing pure metallic rhenium inside are formed. The RTA increases the magnetic moment of the sample with the lower dose nearly 20-fold, whereas in the sample with the higher dose a 3-fold increment is observed only. The magnetic response of the examined systems after the RTA indicates a presence of magnetic interactions between the nanoinclusions resulting in the system exhibiting super-spin glass or super-ferromagnetism.

rhenium-implanted silicon, RBS, XPS, RTA, TEM, DFT

After the problem of high-temperature plasma confinement, construction of diagnostics that is able to identify plasma contamination with impurities and to determine impurity distribution is another critically important issue. Solution of this problem would enable progress towards the success in controlled thermonuclear fusion. A new diagnostics, based on Gas Electron Multiplier (GEM) technology, has been recently developed for poloidal tomography focused on radiation of the metal impurities by monitoring in Soft X-Ray (SXR) region. GEM based detectors would undergo much less damage by neutrons than standard semiconductor diodes which results in better operational stability. This paper emphasizes the results of the latest examination of this type of detectors, showing influence of the charging-up effect on the detector performance and its physical properties for expected plasma radiation intensity. In addition, an undesired influence of aging of the detector window's material on the performance of the GEM detector is also shown: regular (moderate or active) usage could lead to changes of material's morphology as well as its composition. This study confirms the importance of further research into material’s optimization of GEM detectors used as a base for SXR tomographic diagnostics aimed to work under different plasma radiation conditions.

nuclear instruments for hot plasma diagnostics, X-ray detectors, electron multipliers (gas), micropattern gaseous detectors, charging-up effect, detector window's material

Resonant photoemission spectroscopy (RPES), which is a useful tool for extracting photoemission response of the localized Rare Earth (RE) impurity levels from the host electronic band structure, was used to study ZnO:Yb films. The resonant enhancement of the photoemission signal at binding energy around 7.5 and 11.7 eV was observed when photon energy was tuned to the Yb 4d-4f absorption threshold (182 eV). It was found that the 4f and the valence band (VB) maximum binding energies do not depend on the Yb dose, suggesting that the measurement of only one concentration is sufficient to determine the binding energies of the Yb 4f in the examined system. Subsequent annealing did not change the arrangements of implanted ytterbium atoms in host matrix: the majority of them remain in 3 + state having pseudo-octahedral local arrangement similar to Yb2O3.

X-ray photoelectron spectroscopy (XPS) studies of Au/Co/Au(0.3 nm)/MgO and Au/Co/MgO systems were conducted in order to monitor the electronic structure modification at Co/MgO interface with/without gold interlayer. A detailed analysis of Co 2p states revealed that the amount of minor oxygen contribution at Co/MgO interface decreased after the Au interlayer was added. The obtained XPS results together with density functional theory (DFT) allowed explanation of the increase of surface anisotropy energy in the sample with the gold interlayer in terms of (i) noble and transitional metal d-d orbital hybridization; (ii) interfacial Co 3d and O 2p; and (iii) interface imperfection.

Ultrathin Si/Nb/Si trilayer is an excellent example of a system for which dimensionality effects, together with other factors like type of a substrate material and growth method, influence strongly its superconducting properties. This study offers some important insights into experimental investigation of density of states of such a system with the aim to identify an electronic structure of the interface as a function of niobium layer thickness. For that, two Si/Nb/Si trilayers with 9.5 and 1.3 nm thick niobium layer buried in amorphous silicon were studied using high-resolution (HR) XPS depth-profile techniques. Strong influence of sputtering was observed, which resulted in severe intermixture of Si and Nb atoms. Nevertheless, a sharp top interface and metallic phase of niobium were detected for the thicker layer sample. On the contrary, a Nb-rich mixed alloy at top interface was observed for the thinner layer sample.

High-resolution X-ray photoelectron spectroscopy, XPS, Si/Nb/Si, NbSi, Depth profiling

The electronic structure of Yb implanted ZnO has been studied by the resonant photoemission spectroscopy. The contribution of the Yb 4f partial density of states is predominant at binding energy about 7.5 and approximate to 11.7 eV below the VB maximum. At photon energy about 182 eV the multiplet structure around 11.7 eV shows the strongest resonance that corresponds to the I-1 multiplet which is almost exclusively responsible for this resonance, while H-3 and F-3 states are responsible for the resonance around 7.5 eV. It was also found that the Yb 4f partial density of states distribution shows some similarity to Yb2O3.