Surface Steps Research Articles

The impact of metal dopants on the properties of nZVI: a theoretical study

The substitution of Fe with metal dopants shows potential for enhancing the wastewater remediation performance of nanoscale zero-valent iron (nZVI). However, the specific roles and impacts of these dopants remain unclear. To address this knowledge gap, we employed density functional theory (DFT) to investigate metal-doped nZVI on stepped surfaces. Four widely used metal dopants (Ag, Cu, Ni, and Pd) were investigated by replacing Fe atoms at the edge of the stepped surface. Previous research has indicated that these Fe atoms exhibit chemical reactivity and are vulnerable to water oxidation. Our DFT calculations revealed that the replacement of Fe atoms on the edge of the stepped surface is energetically more favorable than that on the flat Fe(110) surface. Our results shed light on the effects of metal dopants on the surface properties of nZVI. Notably, the replacement of Fe atoms with a metal dopant generally led to weaker molecular and dissociated water adsorption across all systems. The results from this study enhance our understanding of the complex interplay between dopants and the surface properties of nZVI, offering theoretical guidance for the development and optimization of metal-doped nZVI for efficient and sustainable wastewater remediation applications.

New polishing concepts for optical components in flexible and efficient process chains

The flexible and efficient production of precise optical free-form surfaces requires advanced kinematic operating principles. Due to the complex surface geometries, polishing processes with point or linear contact are used. These generally result in longer polishing times due to the smaller footprint compared to large-area polishing tools. The creation of a high precision, polishable surface in the shaping steps of the process chain is therefore of great importance. This applies in particular to minimising the roughness, but also the depth of SSD (sub-surface damage) and the mid-spatial frequency errors before the polishing process. The article describes selected process chains for the production of free-form optics and presents options for optimising the required polishing steps.

Surface phase diagrams from nested sampling.

Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling (NS) algorithm allows for modeling phase equilibria at arbitrary temperatures by directly and efficiently calculating the partition function, whose relationship with free energy is well known. This work extends NS to calculate adsorbate phase diagrams, incorporating all relevant configurational contributions to the free energy. We apply NS to the adsorption of Lennard-Jones (LJ) gas particles on low-index and vicinal LJ solid surfaces and construct the canonical partition function from these recorded energies to calculate ensemble averages of thermodynamic properties, such as the constant-volume heat capacity and order parameters that characterize the structure of adsorbate phases. Key results include determining the nature of phase transitions of adsorbed LJ particles on flat and stepped LJ surfaces, which typically feature an enthalpy-driven condensation at higher temperatures and an entropy-driven reordering process at lower temperatures, and the effect of surface geometry on the presence of triple points in the phase diagrams. Overall, we demonstrate the ability and potential of NS for surface modeling.

On the effect of injection pressure on spray combustion and soot formation processes of gasoline/second generation biodiesel blend

70GB, which comprises 70% gasoline and 30% biodiesel, shows excellent potential for application in gasoline compression ignition due to its superior lubrication capability, renewability, environmental friendliness, high ignitability contributed by biodiesel namely as Hydrogenated catalytic biodiesel (HCB), and high volatility conferred by gasoline. However, the spray combustion and emission characteristics of 70GB fuel have not yet been quantitatively evaluated. In this work, we performed a comprehensive simulation focusing on the ignition delay, heat release rate, flame lift-off length, flame structure, and soot formation of 70GB in a constant volume chamber under various fuel injection pressure. Numerical results showed that, different injection pressure strongly impact the HRR without affecting the maximum temperature. Increasing the injection pressure from 80 to 120 Mpa, increased the heat release rates by 23. %. The ignition delay was marginally affected by increasing injection pressure, while a 5.7 mm increase in flame lift-off length observed with higher injection pressure. Additionally, 65% lower soot formation was typically predicted for higher injection pressure 120MPa. In particular, the soot mass is primarily controlled by enhancing the atomization and evaporation processes, as well as improving fuel-air mixing rate, which was achieved by increasing the injection pressure. Furthermore, the role of soot oxidation was insignificant in reducing soot with increasing injection pressure, while the soot initiation step and soot surface growth step play an important role in soot suppression with increasing injection pressure for 70G fuel.

Tailoring surface morphology on anatase TiO2 supported Au nanoclusters: implications for O2 activation.

Strong interaction between the support surface and metal clusters activates the adsorbed molecules at the metal cluster-support interface. Using plane-wave DFT calculations, we precisely model the interface between anatase TiO2 and small Au nanoclusters. Our study focusses on the adsorption and activation of oxygen molecules on anatase TiO2, considering the influence of oxygen vacancies and steps on the surface. We find that the plane (101) and the stepped (103) surfaces do not support O2 activation, but the presence of oxygen vacancies results in strong adsorption and O-O bond length elongation. Modifying the TiO2 surface with supported small Au n nanoclusters (n = 3-5) also significantly enhances O2 adsorption and stretches the O-O bond. We observe that manipulating the cluster orientation through discrete rotations results in improved O2 adsorption and promotes charge transfer from the surface to the molecule. We propose that the orientation of the supported cluster may be manipulated by making the cluster adsorb at the step-edge of (103) TiO2. This results in activated O2 at the cluster-support interface, with a peroxide-range bond length and a low barrier for dissociation. Our modeling demonstrates a straightforward means of exploiting the interface morphology for O2 activation under low precious metal loading, which has important implications for electrocatalytic oxidation reactions and the rational design of supported catalysts.

Deconvoluting the Role of Electrolyte pH, Structural Sensitivity, and Electric Field Effects on the Electrochemical Hydrogenation of Phenol

Traditional thermochemical hydrogenation (TCH) methods that are used in the U.S. chemical and petroleum industries to produce value-added fuels are highly energy intensive. To achieve hydrogenation, they require high temperature and pressure, along with an external source of hydrogen that usually comes from steam methane reformation. Electrochemical hydrogenation (ECH) is an attractive alternative that replaces the thermal driving force with an applied electrical potential, allowing ECH to operate near ambient conditions. The participating protons come from the aqueous electrolyte solution rather than externally produced hydrogen. These features of ECH lower its energy demand compared to TCH and result in less greenhouse gas emissions. ECH is also promising for the processing of biomass feedstocks and could be powered directly by renewable energy, further minimizing the environmental impact.The addition of an aqueous electrolyte and electric field means that insights from TCH should not be directly translated to ECH systems, however, this is often the case in the literature. Fundamental studies on ECH of aromatic hydrocarbons (AHs) are necessary to address current limitations including: competition with the hydrogen evolution reaction (HER) resulting in lower faradaic efficiency, low rates compared to TCH, and little control over selectivity and degree of hydrogenation. For instance, the role of electrolyte pH on phenol ECH remains poorly understood. While some groups have reported negligible phenol turnover rates in electrolytes of pH 10 and above on Pt/C and Pd/C catalysts [1], Song et al. have shown that turnover rates and efficiency are highest on Rh/C at pH 10 [2]. Yet, the idea that low pH (3-5) is best has persisted and the source of the pH dependence remains unknown.In this work we use phenol as a simple representative AH for lignocellulosic bio-oil. We have shown with rotating disk electrode voltammetry that the presence of phenol in electrolytes of pH ~10 enhances HER rates on Pt, Pd, and Au catalysts. Considering that the pKa of phenol is also 10.0, we propose that interfacial phenol molecules channel protons to the catalyst surface by way of facile proton dissociation/reassociation, lowering the barrier for adsorbed H formation in alkaline electrolytes. While this may explain, in part, the low phenol turnover rates observed at higher pH, we further investigate why the opposite is observed on Rh/C catalysts. The role of atomic surface structure is also critical to the adsorption geometry and coverage of AHs. We use well-defined, low-index Pt single crystals to identify the true structural sensitivity for the ECH of AHs. We show with select stepped single crystal surfaces that there is a synergetic role between terrace width/step density that defines activity, balancing coverage of AH molecules, formation of surface adsorbed H, and transfer of that H to AH reactants. We use a low-volume, membrane-separated flow cell for chrono-amperometry followed by product analysis to correlate pH, structural sensitivity, and applied potential to phenol ECH rates and faradaic efficiency. With an understanding of the role of atomic surface structure and the true source of pH dependence, we propose strategies for enhancing phenol turnover rates at lower overpotentials, improving faradaic efficiency, and controlling selectivity.

Engineering Interfacial Pt─O─Ti Site at Atomic Step Defect for Efficient Hydrogen Evolution Catalysis.

The hydrogen evolution reaction (HER) activity of defect-stabilized low-Pt-loading catalysts is closely related with defect type in support materials, while the knowledge about the effect of higher-dimensional defects on the property and activity of trapped Pt atomic species is scarce. Herein, small size (5-10nm) TiO2 nanoparticles with abundant surface step defects (one kind of line defect) are used to direct the uniform anchoring of Pt atomic clusters (Pt-ACs) via Pt─O─Ti linkage. The as-made low-Pt catalysts (Pt-ACs/S-TiO2-NP) exhibit exceptional HER intrinsic activity due to the unique step-site Pi-O-Ti species, in which the mass activity and turnover frequency are as high as 21.46AmgPt -1 and 21.69s-1 at the overpotential of 50mV, both far beyond those of benchmark Pt/C catalysts and other Pt-ACs/TiO2 samples with less step sites. Spectroscopic measurements and theoretical calculations reveal that the step-defect-located Pt─O─Ti sites can simultaneously induce the charge transfer from TiO2 substrate to the trapped Pt-ACs and the downshift of d-band center, which helps the proton reduction to H* intermediates and the following hydrogen desorption process, thus improving the HER. The work provides a deep insight on the interactions between high-dimensional defect and well-dispersed atomic metal motifs for superior HER catalysis.

Characterization of CO Adsorbed to Clean and Partially Oxidized Cu(211) and Cu(111).

Copper-based catalysts gain activity through the presence of poorly coordinated Cu atoms and incomplete oxidation at the surface. The catalytic mechanisms can in principle be observed by controlled dosing of reactants to single-crystal substrates. However, the interconnected influences of surface defects, partial oxidation, and adsorbate coverage present a large matrix of conditions that have not been fully explored in the literature. We recently characterized oxygen and carbon monoxide coadsorption on Cu(111), a nominally defect-free surface, and now extend our study to the stepped surface Cu(211). Temperature-programmed desorption of CO adsorbed to bare metal surfaces confirms that two sites dominate desorption from a saturated layer: atop terrace atoms of local (111) character and atop step edge atoms with CO bound more strongly to the latter. At low coverage, discrete CO resonances in reflection adsorption infrared spectra can be assigned to these sites: 2077 cm-1 for extended (111) terraces, 2093 cm-1 for step sites, and additional kink-adsorbed molecules at 2110 cm-1. With increasing coverage, in contrast to Cu(111), the infrared spectral features on Cu(211) evolve and shift as a consequence of dipole-dipole coupling between differentially occupied types of sites. Auger electron spectroscopy shows that exposure to background O2 oxidizes the (211) surface at a rate nearly 1 order of magnitude greater than (111); we argue that the resulting surface is stoichiometric Cu2O, as previously found for Cu(111). This oxide binds CO less strongly than the bare metal and the underlying crystal cut continues to influence the adsorption sites available to CO. On oxidized (111) terraces, broad absorption peaks at 2115-2120 cm-1; on oxidized Cu(211), CO adsorbed to step sites appears as a resolved secondary peak at 2144 cm-1. This suite of spectroscopic signatures, obtained under carefully controlled conditions, will help to determine the origin and fate of adsorbed species in future studies of reaction mechanisms on copper.

In situ surface evolution dynamics of external-electric-field-triggered structural oscillation on Au(111)

Surface nanostructures serve as an essential role in determining intrinsic physical features and device performance in solid materials. Here, this work systematically investigates the surface dynamical evolution at the nanoscale on Au(111) induced by a “tip-to-surface” external electric field through a scanning tunneling microscope (STM). The Au(111) steps exhibit a “compact to fractal” reconstruction under a relatively high electric field, in which the transition is strengthened with increasing the applied electric field. Inversely, a “fractal to compact” morphological transition enables to be self-triggered at Au(111) surface steps upon a normal STM imaging electric field (very low). These two reversible structural changes are attributed to the diffusion-limited aggregation mechanism where the diffusion barriers were quantified as 0.64–0.75 eV varied with the regularity in step edges. In addition, we further simulate a “terrace-edge-kink” model to trace the effect of atomic coordination on structural transition, determining the surface step edge stability. This study presents insight into morphological and structural transformation at surface steps induced by variant external electric fields, establishing a deep understanding in the nature of surface evolution dynamics.

Rational Regulation of the Defect Density in Platinum Nanocrystals for Highly Efficient Hydrogen Evolution Reaction.

Constructing structural defects is a promising way to enhance the catalytic activity toward the hydrogen evolution reaction (HER). However, the relationship between defect density and HER activity has rarely been discussed. In this study, a series of Pt/WOx nanocrystals are fabricated with controlled morphologies and structural defect densities using a facile one-step wet chemical method. Remarkably, compared with polygonal and star structures, the dendritic Pt/WOx (d-Pt/WOx) exhibited a richer structural defect density, including stepped surfaces and atomic defects. Notably, the d-Pt/WOx catalyst required 4 and 16 mV to reach 10 mA cm-2, and its turnover frequency (TOF) values are 11.6 and 22.8 times higher than that of Pt/C under acidic and alkaline conditions, respectively. In addition, d-Pt/WOx//IrO2 displayed a mass activity of 5158 mA mgPt -1 at 2.0 V in proton exchange membrane water electrolyzers (PEMWEs), which is significantly higher than that of the commercial Pt/C//IrO2 system. Further mechanistic studies suggested that the d-Pt/WOx exhibited reduced number of antibonding bands and the lowest dz2-band center, contributing to hydrogen adsorption and release in acidic solution. The highest dz2-band center of d-Pt/WOx facilitated the adsorption of hydrogen from water molecules and water dissociation in alkaline medium. This work emphasizes the key role of the defect density in improving the HER activity of electrocatalysts.

Surface properties of 1T-TaS2 and contrasting its electron-phonon coupling with TlBiTe2 from helium atom scattering.

We present a detailed helium atom scattering study of the charge-density wave (CDW) system and transition metal dichalcogenide 1T-TaS2. In terms of energy dissipation, we determine the electron-phonon (e-ph) coupling, a quantity that is at the heart of conventional superconductivity and may even "drive" phase transitions such as CDWs. The e-ph coupling of TaS2 in the commensurate CDW phase (λ = 0.59 ± 0.12) is compared with measurements of the topo-logical insulator TlBiTe2 (λ = 0.09 ± 0.01). Furthermore, by means of elastic He diffraction and resonance/interference effects in He scattering, the thermal expansion of the surface lattice, the surface step height, and the three-dimensional atom-surface interaction potential are determined including the electronic corrugation of 1T-TaS2. The linear thermal expansion coefficient is similar to that of other transition-metal dichalcogenides. The He-TaS2 interaction is best described by a corrugated Morse potential with a relatively large well depth and supports a large number of bound states, comparable to the surface of Bi2Se3, and the surface electronic corrugation of 1T-TaS2 is similar to the ones found for semimetal surfaces.

Mechanisms controlling friction and material transfer in sliding contacts between cemented carbide and aluminum during metal forming

Cold forming of aluminum alloys is frequently associated with problems related to severe adhesion and material transfer onto the forming tools which results in high friction forces and negatively affects the surface quality of the formed parts, a phenomenon frequently named galling. In the present study, well controlled laboratory tests using a scratch testing equipment have been performed to evaluate the friction characteristics and investigate the mechanisms controlling the initial transfer of aluminum in dry sliding contact with five different cemented carbide grades. In the tests, an aluminum pin (representing the work material) with a conical tip slides against a flat, fine-polished, cemented carbide surface (representing the tool). During sliding, the mechanical contact results in plastic deformation and flattening of the work material against the tool surface, thus simulating a metal forming contact. The small scale and well-defined tribo contact in combination with post-test surface characterization using optical surface profilometry, high resolution SEM and EDS makes it possible to evaluate the influence of material transfer on the friction characteristics.The results show that sub-μm surface irregularities in the cemented carbide surface trigger mechanical interaction with the softer aluminum surface which promotes aluminum transfer to the cemented carbide surface resulting in high friction. Common surface irregularities, promoting aluminum transfer, are sharp edges of slightly protruding carbide grains, surface steps in connection to binder phase pockets, surface steps in connection to surface pores, etc. It should be noted that even very small surface steps, < 20 nm in height, constitute efficient cutting edges able to effectively cut off the passing aluminum material and thus have a very strong impact on material transfer. In contrast, the effect of carbide composition, e.g. the presence of cubic carbides of different composition, seems to be of minor importance to reduce the adhesion and the tendency to material transfer.

Imaging Threading Dislocations and Surface Steps in Nitride Thin Films Using Electron Backscatter Diffraction.

Extended defects, like threading dislocations, are detrimental to the performance of optoelectronic devices. In the scanning electron microscope, dislocations are traditionally imaged using diodes to monitor changes in backscattered electron intensity as the electron beam is scanned over the sample, with the sample positioned so the electron beam is at, or close to the Bragg angle for a crystal plane/planes. Here, we use a pixelated detector instead of single diodes, specifically an electron backscatter diffraction (EBSD) detector. We present postprocessing techniques to extract images of dislocations and surface steps, for a nitride thin film, from measurements of backscattered electron intensities and intensity distributions in unprocessed EBSD patterns. In virtual diode (VD) imaging, the backscattered electron intensity is monitored for a selected segment of the unprocessed EBSD patterns. In center of mass (COM) imaging, the position of the center of the backscattered electron intensity distribution is monitored. Additionally, both methods can be combined (VDCOM). Using both VD and VDCOM, images of only threading dislocations, or dislocations and surface steps can be produced, with VDCOM images exhibiting better signal-to-noise. The applicability of VDCOM imaging is demonstrated across a range of nitride semiconductor thin films, with varying surface step and dislocation densities.

Transient to steady-state morphology evolution of carbon surfaces under ion bombardment: Monte Carlo simulations

Molecular dynamics (MD) simulations have established the sputtering yields of carbon under the low-energy bombardment of noble gas ions. Here, we upscale these MD results to account for the evolving surface morphology and sputtering yield with ion fluence using a Monte Carlo model, which considers the shadowing of the incident ion flux, redeposition of sputtered carbon material, and secondary sputtering induced by the surface impact of carbon sputterants. Results show that initially rough surface morphologies are consistently smoothened and flattened by a normal ion flux, resulting in sputtering yields that approach MD predictions. Under a highly oblique ion flux, however, the activation of multiple cooperative roughening and smoothening mechanisms at different scales lead to the formation of characteristic surface steps at the microscale, with steady-state sputtering yields that are up to an order-of-magnitude lower than MD predictions. While the observed surface features and the ensuing sputtering yield at steady-state are generally not sensitive to the initial surface morphology, the initial morphology controls the ion fluence to attain steady-state. We discuss surface design strategies to delay and abate sputtering.

Investigation of N-polar InGaN growth on misoriented ScAlMgO4 substrates

We report the growth of N-polar InGaN layers on misoriented ScAlMgO4 (SAM) substrates with offset of 0.3 to 5.8° toward the m-plane. The surface of N-polar InGaN with small-offset substrates exhibited hexagonal hillocks similar to those commonly observed in N-polar GaN layers. Larger misorientation angles resulted in smoother surfaces of the InGaN layers. In contrast, the crystalline quality of InGaN indicated an opposite trend with significantly improved quality observed at smaller misorientation angles. We obtained an unprecedented crystalline quality of N-polar InGaN using SAM substrates with a 0.5° offset, which exhibited a {000}overline{2} X-ray rocking curve full width at half maximum value of 223 arcsec. The crystalline quality and surface morphology of InGaN were significantly influenced by the step surface of substrates according to atomic force microscopy observations.

Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating.

Molecular dynamics (MD) was carried out to simulate the friction behavior of Ni-Cr alloy coating containing pores. The mechanical properties, displacement, abrasion depth, and defect change patterns of the coating under nano-friction were studied. It was found that the stacking fault would extend to the pores, and both tangential and normal forces decreased when the grinding ball was above the pores. Meanwhile, the pores changed the extension direction of shear strain inside the coating, and stress concentrations were generated at the pores. In addition, the deformation behavior inside the coating was influenced by the processing depth, the smaller the relative height of the grinding ball and the pore, the greater the atomic deformation around the pore. The pores changed the path of atomic movement, resulting in less deformation of the coating below the pores. The presence of pores promoted the generation of surface steps and increased the amount of wear on the coating. It was also found that pores facilitated energy release and provided space for dislocation extension, and the large accumulation of dislocations led to frictional strengthening near the pores, which enhanced the properties of the material below the pores. It was found that the increase of the pore size caused the normal force decrease and the wear performance of the coating decrease, but the thermal insulation performance would be improved. In this paper, nanoscale modeling was performed in the large-scale atomic/molecular parallel simulator (LAMMPS) simulation environment. The model was visualized and analyzed in three dimensions by Open Visualization Tool (OVITO), the common neighbor analysis (CNA) method was used to obtain the atomic structure information, and the dislocation analysis (DXA) method was applied to obtain the dislocations.

The Leaching Behavior of Potassium Extraction from Polyhalite Ore in Water.

The extraction of potassium from polyhalite ore (K2SO4·MgSO4·2CaSO4·2H2O) can help alleviate potassium resource shortages in China. In this study, the leaching behavior of potassium extracted from polyhalite ore in water was investigated using leaching experiments and kinetic analysis. The effects of various factors, such as liquid-to-solid ratio, leaching temperature, leaching time, and polyhalite ore particle size were comprehensively studied. It was found that high temperatures improved the reaction rate and efficiency at the beginning (1-15 min) but reduced the final leaching efficiency of potassium. And this phenomenon is discussed from the aspects of the dissolution-reprecipitation of potassium, newly formed solid products during the leaching process, and leaching thermodynamics. The leaching of potassium followed the Avrami model, with an apparent activation energy of 26.29 kJ/mol. Additionally, it was determined that the mixed controlled step (surface chemical reaction and diffusion) was the controlling step during potassium leaching. This study clarified the leaching mechanism of the polyhalite in water, and the causes of hindering the leaching of potassium were analyzed. The research results can provide theoretical reference and solutions for parameter design for the enhanced leaching process and selection of leaching agents in the future.

Simulation study on cuttings transport of the backreaming operation for long horizontal section wells

The backreaming operation plays a significant role in safe drilling for horizontal wellbores, while it may cause severe stuck pipe accidents. To lower the risk of the stuck pipe in backreaming operations, the mechanism of cuttings transport needs to be carefully investigated. In this research, a transient cuttings transport with multiple flow patterns model is developed to predict the evolution of cuttings transported in the annulus while backreaming. The established model can provide predictions of the distribution of cuttings bed along the wellbore considering the bulldozer effect caused by large-size drilling tools (LSDTs). The sensitivity analyses of the size of LSDTs, and backreaming operating parameters are conducted in Section 4. And a new theory is proposed to explain the mechanism of cuttings transport in the backreaming operation, in which both the bit and LSDTs have the “cleaning effect” and “plugging effect”. The results demonstrate that the cuttings bed in annuli is in a state of dynamic equilibrium, but the overall trend and the distribution pattern are obvious. First, larger diameters and longer drilling tools could lead to a higher risk of the stuck pipe. Second, we find that it is not the case that the higher flow rate is always better for hole cleaning, so three flow-rate intervals are discussed separately under the given conditions. When the “dangerous flow rate” (<33 L/s in Case 4) is employed, the cuttings bed completely blocks the borehole near the step surface and causes a stuck pipe directly. If the flow rate increases to the “low flow rate” interval (33–35 L/s in Case 4), a smaller flow rate instead facilitates borehole cleaning. If the flow rate is large enough to be in the “high flow rate” interval (>35 L/s in Case 4), the higher the flow rate, the better the cleaning effect of cuttings beds. Third, an interval of tripping velocity called “dangerous velocity” is proposed, in which the cuttings bed accumulation near the LSDTs is more serious than those of other tripping velocities. As long as the applied tripping velocity is not within the “dangerous velocity” (0.4–0.5 m/s in Case 5) interval in the backreaming operation, the risk of the stuck pipe can be controlled validly. Finally, through the factors analyses of the annular geometry, particle properties, and fluid properties in Section 5, it can be found that the “low flow rate”, “high flow rate” and “dangers flow rate” tend to decrease and the “dangerous velocity” tends to increase with the conditions more favorable for hole cleaning. This study has some guiding significance for risk prediction and parameter setting of the backreaming operation.

Scattering of low-energy Ne+ ions from the stepped surface of InGaP(001)&lt;110&gt; at the small angles of incidence

Scattering of Ne+ ions at small angles of incidence from a stepped InGaP(001) &lt;110&gt; surface by the E0=5 keV was simulated using computer simulation. The trajectories of dechanneled ions from defect surface, as well as their energies at the scattering and scattering angle, are studied. It is shown that before dechanneling, the frequency and amplitude of the trajectory of ions, which move the surface channel formed by the stepped atom, increase. The energy distributions of these ions are obtained and the part of the spectrum corresponding to these ions is determined. It has been established that the energetic dechanneled ions formed low intensity peaks on the low-energy part of the spectrum.

Parasitic AlxOyNz surface defects on high-temperature annealed AlN and their role in hillock formation

High quality AlN buffer layers on sapphire wafers are a prerequisite for further improving UV LEDs. In addition, AlN templates with low screw-dislocation density might be interesting for future power electronic devices. High-temperature annealing (HTA) has proven to be a viable route to improve the crystallinity of sputtered or thin metalorganic vapor-phase epitaxy (MOVPE) AlN layers. In this work, the influence of two different pretreatment conditions prior to the MOVPE regrowth on HTA AlN templates was analyzed. AFM studies found a hillock density of roughly 106 cm−2 in regrown AlN, whereby such hillocks could no longer be observed after introducing harsher bake conditions. The origin of the observed hillock defects was clarified by using different TEM-related measurement techniques. Based on the TEM and AFM findings, a double-spiral enhanced growth mode that emits concentric surface steps on top of γ-AlON islands is suggested as a underlying mechanism for hillock formation.