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This paper explores the fundamental structural origins of the 0.7 eV band emission peak, known as D07. The increased attention on these d-band emission lines originates mainly from the correlation between crystal defect and the intensified recombination of less dominant charge carriers. This association holds substantial importance, impacting not just the electronics sector but also raising concerns about reduced efficiency in silicon solar cells. By employing hyperspectral photoluminescence imaging, we pinpointed regions manifesting high D07 peak emissions on a microscopic scale. Subsequently, we conducted a structural investigation utilizing scanning electron microscopy and electron backscatter diffraction. Following this, we used a focused ion beam to extract areas of interest, allowing for a detailed characterization of the sample using high-resolution scanning transmission electron microscopy at the atomic scale. This approach aids in identifying defects and determining grain boundary orientation. In areas of high D07 band emission, we found Σ 3 { 114 } { 101 } grain boundaries decorated with two-layer fault twin and/or an extrinsic two-layer stacking faults. In addition, density functional theory calculations suggest oxygen impurities as a possibility for substitutional segregation to these types of defects. It is therefore plausible that the D07 line might be attributed to stacking faults featuring oxygen agglomerates. [ABSTRACT FROM AUTHOR]

Defects in high performance multi-crystalline silicon wafers can be detrimental to the lifetime of the solar cell. It is, therefore, important to study and understand the underlying structure and chemical elements present at these defective areas in order to suppress them. The underlying cause of the D-band emission line " v e r y i n t e n s e D 3 " (VID3) has not yet been understood, although many theories have been proposed. In this paper, we have investigated the underlying causes of the d-band emission peak VID3 by hyperspectral photoluminescence imaging, scanning electron microscopy, electron backscatter diffraction, scanning transmission electron microscopy, and density functional theory (DFT) to understand the defect structure in areas of a VID3 emission peak in more detail. We found a high VID3 peak intensity at sub-grain and Σ 3 twin boundaries bordering to grains with a small misorientation, which suggests higher stress in these regions. Defects close to the twin boundary indicate a light element dopant in the area, such as oxygen. DFT calculations show that oxygen is prone to segregate to this boundary. [ABSTRACT FROM AUTHOR]

The role of hydrogen on intergranular (IG) fracture in hydrogen-assisted fatigue crack growth (HAFCG) of a pure iron at low stress intensity was discussed in terms of the microscopic deformation structures near crack propagation paths. The main cause of IG fracture was assumed to be the hydrogen-enhanced dislocation structure evolution and subsequent microvoids formation along the grain boundaries. Additionally, the impact of such IG cracking on the macroscopic FCG rate was evaluated according to the dependency of IG fracture propensity on the hydrogen gas pressure. It was first demonstrated that the increased hydrogen pressure results in the larger area fraction of IG and corresponding faster FCG rate. Moreover, gaseous hydrogen environment also had a positive influence on the FCG rate due to the absence of oxygen and water vapor. The macroscopic crack propagation rate was controlled by the competition process of said positive and negative effects.

Hydrogen effect on fatigue performance at relatively high values of stress intensity factor range, ΔK, of pure BCC iron has been studied with a combination of various electron microscopy techniques. Hydrogen-assisted fatigue crack growth rate is manifested by a change of fracture features at the fracture surface from ductile transgranular in air to quasi-cleavage in hydrogen gas. Grain reference orientation deviation (GROD) analysis has shown a dramatic suppression of plastic deformation around the crack wake in samples fatigued in hydrogen. These results were verified by preparing site-specific specimens from different fracture features by using Focused Ion Beam (FIB) technique and observing them with Transmission Electron Microscope (TEM). The FIB lamella taken from the sample fatigued in air was decorated with dislocation cell structure indicating high amount of plasticity, while the lamella taken from the quasi-cleavage surface of the sample fatigued in hydrogen revealed a distribution of dislocation tangles which corresponds to smaller plastic strain amplitude involved at the point of fracture. These results show that a combination of critical hydrogen concentration and critical stress during fatigue crack growth at high ΔK values triggers cleavage-like fracture due to reduction of cohesive force between matrix atoms.

The atomic structure and composition of noninterfacial ITO and ITO-Si interfaces were studied with transmission electron microscopy and x-ray photoelectron spectroscopy (XPS). The films were deposited by dc magnetron sputtering on monocrystalline p-type (100) Si wafers. Both as deposited and heat treated films consisted of crystalline ITO. The ITO/Si interface showed a more complicated composition. A thin layer of SiOx was found at the ITO/Si interface together with In and Sn nanoclusters, as well as highly oxygen deficient regions, as observed by XPS. High energy electron exposure of this area crystallized the In nanoclusters and at the same time increased the SiOx interface layer thickness. [ABSTRACT FROM AUTHOR]

The reactivity of BaZr1−xYxO3−δ (x = 0–0.2) ceramics under 1 atm CO2 at 650 °C for up to 1000 h was investigated in order to elucidate possible degradation processes occurring when the material is applied as a proton-conducting electrolyte in electrochemical devices. The annealed ceramics were characterized by a range of techniques (SEM, TEM, GIXRD, XPS and SIMS) with respect to changes in the phase composition and microstructure. Formation of BaCO3 was observed on the surfaces of the annealed samples and the amount increased with time and was higher for the Y-doped compositions. The subsurface regions were found to be deficient in Ba and, in the case of the Y-doped compositions, enriched in Y in two distinct chemical states as identified by XPS. First-principles calculations showed that they were Y residing on the Zr and Ba-sites, respectively, and that local enrichment of Y both in bulk and on the surface attained a structure similar to Y2O3. Overall, it was substantiated that the reaction with CO2 mainly proceeded according to a defect chemical reaction involving transfer of Y to the Ba-site and consumption of BaZrO3 formula units. It was suggested that a similar degradation mechanism may occur in the case of Ba(OH)2 formation under high steam pressure conditions. [ABSTRACT FROM AUTHOR]

The defect chemistry of foreign transition metals in perovskite oxides was investigated by first-principles calculations with focus on Ni and Zn in Y-doped BaZrO3. Additional transition metals (Cu, Fe, Pd, Pt, and Ag) and perovskites (SrZrO3 and SrTiO3) were considered for comparison. The octahedral interstice coordinated with square-planar oxygen could accommodate smaller cations and Ni2+ was found to be the most stable, particularly in the presence of barium vacancies. Significant solubility of Ni was substantiated only for nominally A-site deficient materials under oxidizing conditions. The computational results were corroborated by experimental studies on BaZr0.85Y0.15O3−δ with 4 mol% NiO or ZnO sintering additives. While synchrotron radiation X-ray powder diffraction of the Ni containing sample showed the presence of a BaY2NiO5 secondary phase, it could not account for the nominal amount of Ni in the sample. STEM and EDS analyses of both the Zn and Ni containing samples showed that Zn accumulated in the grain boundaries while Ni was evenly distributed within the grains and grain boundaries indicating that Ni was dissolved in the BaZrO3 structure. Furthermore, metallic Ni particles appeared on the sample surface after treatment under reducing conditions in accordance with computational predictions. The influence of interstitially dissolved Ni on proton conductivity was evaluated based on trapping of protons. Barium vacancies were found to be strong proton traps, with a binding energy of −0.80 eV, while the binding energy of protons associated with adjacent Ni interstitials was reduced to −0.20 eV. [ABSTRACT FROM AUTHOR]

Thin films of homogeneous mixture of amorphous silicon and aluminum were produced with magnetron sputtering using 2-phase Al-Si targets. The films exhibited variable compositions, with and without the presence of hydrogen, aSi1-xAlx and aSi1-xAlxHy. The structure and optical properties of the films were investigated using transmission electron microscopy, X-ray photoelectron spectroscopy, UV-VisNIR spectrometry, ellipsometry, and atomistic modeling.We studied the effect of alloying aSi with Al (within the range 0-25 at. %) on the optical band gap, refractive index, transmission, and absorption. Alloying aSi with Al resulted in a non-transparent film with a low band gap (<1 eV). Hydrogenation of the films increased the band gap to values >1 eV. Variations of the Al and hydrogen content allowed for tuning of the optoelectronic properties. The films are stable up to a temperature of 300 °C. At this temperature, we observed Al induced crystallization of the amorphous silicon and the presence of large Al particles in a crystalline Si matrix. [ABSTRACT FROM AUTHOR]