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We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin–orbit splitting of 1.2 eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin–orbit splitting of 1.2 eV. [ABSTRACT FROM AUTHOR]

The (electro)chemical stability of undoped and Zn-doped 0.94Na1/2Bi1/2TiO3–0.06BaTiO3 lead-free piezoceramics (NBT–6BT) was studied. For this purpose, the Fermi level at the interface between NBT–6BT and Sn-doped In2O3 (ITO) electrode is varied by gradually reducing the ITO film either by annealing in vacuum or by applying a voltage across a Pt/NBT–6BT/ITO. The chemical and electronic changes are monitored in situ by x-ray photoelectron spectroscopy. The experiments reveal the formation of metallic Bi when the Fermi level is reaching a value of 2.23 ± 0.10 eV above the valence band maximum, while no reduction of Ti is observed. The electrochemical reduction of Bi constitutes an upper limit of the Fermi level at ≈1 eV below the conduction band minimum. High electron concentrations in the conduction band and a contribution of free electrons to the electrical conductivity of NBT–6BT can, therefore, be excluded. The reduction occurs for an ITO work function of 4.2–4.3 eV. As typical electrode materials such as Ag, Cu, Ni, or Pt have higher work functions, an electrochemical instability of the electrode interfaces in ceramic capacitors is not expected. Under the given experimental conditions (350 °C, electric fields <40 V/mm), no degradation of resistance and no enrichment of Na at the interface are observed. [ABSTRACT FROM AUTHOR]

Carbonyl groups (C=O) play crucial roles in the photophysics and photochemistry of biological systems. O1s x-ray photoelectron spectroscopy allows for targeted investigation of the C=O group, and the coupling between C=O vibration and O1s ionization is reflected in the fine structures. To elucidate its characteristic vibronic features, systematic Franck–Condon simulations were conducted for six common biomolecules, including three purines (xanthine, caffeine, and hypoxanthine) and three pyrimidines (thymine, 5F-uracil, and uracil). The complexity of simulation for these biomolecules lies in accounting for temperature effects and potential tautomeric variations. We combined the time-dependent and time-independent methods to efficiently account for the temperature effects and to provide explicit assignments, respectively. For hypoxanthine, the tautomeric effect was considered by incorporating the Boltzmann population ratios of two tautomers. The simulations demonstrated good agreement with experimental spectra, enabling differentiation of two types of carbonyl oxygens with subtle local structural differences, positioned between two nitrogens (O1) or between one carbon and one nitrogen (O2). The analysis provided insights into the coupling between C=O vibration and O1s ionization, consistently showing an elongation of the C=O bond length (by 0.08–0.09 Å) upon O1s ionization. [ABSTRACT FROM AUTHOR]

In this study, we integrated an Indium Gallium Zinc Oxide (IGZO) channel with a superlattice of HfO2/ZrO2 (HZO) under low-thermal-budget microwave annealing to produce nearly wake-up-free ferroelectric capacitors. To eliminate the impact of trap-charges during the atomic layer deposition process, we conducted H2 plasma treatment to eliminate leak defects induced by carbon contamination and maintain neutrality to achieve high-quality IGZO/HZO interfaces, confirmed by x-ray photoelectron spectroscopy. The H2 plasma treatment improved polarization (Pr) and coercive field (Ec), reaching 2Pr: 40 μC/cm2 and Ec: 2.33 MV/cm, enabling a low-power writing speed of 30 ns with eight states (three bits per cell). The defect engineering method ensures endurance of up to 108 cycles and retains ten-year data storage at 90 °C. This research provides a new avenue for improving emerging oxide interfaces controlled by ferroelectric polarization. [ABSTRACT FROM AUTHOR]

This work aims to validate the feasibility of device-level analysis to reflect the effects of fabrication processes and operations, as contrasted with the conventional method of x-ray photoelectron spectroscopy (XPS), which is widely employed in amorphous oxide semiconductor thin-film transistors (TFTs) but analyzes film-level specimens. First, an analysis setup was introduced to determine the optimal x-ray target position for device-level XPS, where the intensity of channel components is maximized, through imaging XPS. Then, to demonstrate the effectiveness of this approach, the impact of channel composition and bias-stress was investigated through the implementation of device-level XPS on bottom-gate InGaZnO TFTs. The cationic composition ratios of the fabricated TFTs varied from 0.27:1:1.33 (In:Ga:Zn) and 0.28:1:2.21 when the subcycle of the Zn precursor increased by a factor of 1.5 in the atomic-layer deposition process. The device with a higher Zn ratio exhibited a more negative turn-on voltage and a twice larger subthreshold swing. These characteristics were validated from the comparisons in the relative amount of oxygen vacancies in O 1s of the channel and interface regions by 8.4%p and 5.6%p, respectively, between the devices. Furthermore, the electron trapping effect was verified for the devices subjected to a positive gate bias-stress of 3 MV/cm, as evidenced by the changes in the binding energy difference (0.35 eV) between the channel and gate insulator layers, in comparison to the non-stressed device. Consequently, this work demonstrates that device-level XPS can be an effective tool for understanding TFTs' characteristics in various ways beyond film-level analysis. [ABSTRACT FROM AUTHOR]

Low power, high sensitivity, and selectivity chemiresistive gas sensors are in urgent demand for hydrogen sulfide (H2S) detection to protect human health and the world's ecosystem. In this study, multiwalled carbon nanotubes (MWCNTs) and copper oxide (CuO) submicrometer size particles' compositions were utilized to fabricate low-temperature H2S gas sensors, which were prepared using a screen-printing technique on inter-digited patterned SiO2/Si substrates. The heterostructure of MWCNT@CuO was confirmed through high-resolution transmission electron microscopy analysis and x-ray diffraction patterns. The x-ray photoelectron spectroscopy analysis reveals the chemical states, binding energies, and oxygen vacancy (Ov). Brunauer–Emmett–Teller analysis of nitrogen physisorption analysis was conducted on the samples to analyze sensor surface areas and pore size distribution. The as-fabricated MWCNT@CuO sensor shows a relative response (ΔR/R%) of 73% toward 10 ppm H2S at 50 °C temperature in a selective manner, which is 1.6 times higher than that of devices based on bare CuO. The MWCNT@CuO interface modifies the morphology and also constructs a p–p heterojunction. This leads to the reforming of the band structure and results in a low resistance of the matrix, as well as a high chemisorbed oxygen content. The use of metal oxide semiconductors with MWCNTs offers a promising approach for the development of high-performance gas sensors that are energy-efficient. [ABSTRACT FROM AUTHOR]

X-ray photoelectron spectroscopy, reflection-absorption infrared spectroscopy, and temperature-programmed reaction/desorption have been employed to investigate the reaction of CH3–CHCl–C(=O)Cl on Cu (100), with the aid of density functional theory (DFT) calculations. Experimentally, CH3–CH=C=O (methylketene) is found to be the product from the dechlorination of CH3–CHCl–C(=O)Cl on Cu(100) at 120 K. The CH3–CH=C=O generated on the surface would dimerize to form 2,4-dimethylcyclobutane-1,3-dione below 180 K. In agreement with the experimental findings, our DFT molecular dynamics simulations demonstrate that the dechlorination of CH3–CHCl–C(=O)Cl, resulting in CH3–CH=C=O and two Cl atoms, occurs readily, completing within 0.6 ps at 300 K. The simulations also indicate that the cleavage of the CH–Cl bond precedes that of the C(=O)–Cl bond. The static DFT calculations suggest that the dimerization of CH3–CH=C=O primarily occurs through the coupling of two C=C bonds, which has a lower barrier of 38.08 kJ mol−1 compared to the 69.05 kJ mol−1 barrier for C=C + C=O coupling. [ABSTRACT FROM AUTHOR]

The ability to controllably chlorinate metal-oxide surfaces can provide opportunities for designing selective oxidation catalysts. In the present study, we investigated the surface chlorination of IrO2(110) by HCl using temperature programmed reaction spectroscopy (TPRS), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. We find that exposing IrO2(110) to HCl, followed by heating to 650 K in ultrahigh vacuum, produces nearly equal quantities of on-top and bridging Cl atoms on the surface, Clt and Clbr, where the Clbr atoms replace O-atoms that are removed from the surface by H2O formation. After HCl adsorption at 85 K, only H2O desorbs at low Cl coverages during TPRS, but HCl begins to desorb in increasing yields as the Cl coverage is increased above about 0.5 monolayer (ML). The desorption of Cl2 was not observed under any conditions, in good agreement with the high barrier for this reaction predicted by DFT. A maximum Cl coverage of 1 ML, with nearly equal coverages of Clt and Clbr atoms, could be generated by reacting HCl with IrO2(110) in UHV. Our results suggest that a kinetic competition between recombinative HCl and H2O desorption under the conditions studied limits the saturation Cl coverage to a value less than the 2 ML maximum predicted by thermodynamics. XPS further shows that the partitioning of Cl between the Clt and Clbr states can be altered by subjecting partially chlorinated IrO2(110) to reductive or oxidative treatments, demonstrating that the Cl site population can change dynamically in response to the gas environment. Our results provide insights for understanding the chlorination of IrO2(110) by HCl and can enable future experimental studies to determine how Cl-modification alters the surface chemical reactivity of IrO2(110) and potentially enhances selectivity toward partial oxidation chemistry. [ABSTRACT FROM AUTHOR]

Recent studies including our own report (I) have revealed that heavily phosphorus (P) doped Czochralski-silicon (HP-Cz-Si) exhibits peculiar defect behaviors during crystal growth. HP-Cz-Si crystals with a low resistivity of around 0.6 mΩ cm (P concentration of 1.3 × 1020 P cm−3) have interstitial-type stacking faults (SFs) and dislocations, which degrade device characteristics. The purpose of this paper is to clarify what causes the defect behavior in HP-Cz-Si through theoretical calculations. The thermal equilibrium concentrations of substitutional P (Ps), interstitial P (Pi), and (Ps)n-vacancy (V) clusters (n = 1−4) were determined by using density functional theory (DFT) calculations. The concentrations of Pi ([Pi]) and (Ps)nV ([(Ps)nV]) balanced with the given Ps concentration ([Ps]) were obtained as a function of the total P concentration ([P]) and the temperature. On the basis of the calculated results those can quantitatively explain our experimental results in the report (I), we propose a defect model that accurately represents HP-Cz-Si crystal growth. The main feature of the model is that the incorporated Pi atoms at the solid/liquid interface around [Pi] = 1017 Pi cm−3 cause the formation of SFs and dislocations during the HP-Cz-Si crystal growth with around [P] = 1020 P cm−3. Furthermore, DFT calculations were performed for Pi segregation on the SF and for the photoelectron spectra of P 1s measured by hard x-ray photoelectron spectroscopy to explain the other experimental results in the report (I). [ABSTRACT FROM AUTHOR]

The valence and conduction band offsets at the interfaces between NiO/AlN, SiO2/AlN, Al2O3/AlN, and ITO/AlN heterointerfaces were determined via x-ray photoelectron spectroscopy using the standard Kraut technique. These represent systems that potentially would be used for p-n junctions, gate dielectrics, and improved Ohmic contacts to AlN, respectively. The band alignments at NiO/AlN interfaces are nested, type-I heterojunctions with a conduction band offset of −0.38 eV and a valence band offset of −1.89 eV. The SiO2/AlN interfaces are also nested gap, type-I alignment with a conduction band offset of 1.50 eV and a valence band offset of 0.63 eV. The Al2O3/AlN interfaces are type-II (staggered) heterojunctions with a conduction band offset of −0.47 eV and a valence band offset of 0.6 eV. Finally, the ITO/AlN interfaces are type-II (staggered) heterojunctions with conduction band offsets of −2.73 eV and valence band offsets of 0.06 eV. The use of a thin layer of ITO between a metal and the AlN is a potential approach for reducing contact resistance on power electronic devices, while SiO2 is an attractive candidate for surface passivation or gate dielectric formation on AlN. Given the band alignment of the Al2O3, it would only be useful as a passivation layer. Similarly, the use of NiO as a p-type layer to AlN does not have a favorable band alignment for efficient injection of holes into the AlN. [ABSTRACT FROM AUTHOR]

The development of water electrolysis catalysts that accelerate the oxygen evolution reaction (OER) is a crucial challenge. Ni-based oxides are promising OER catalysts; however, quantitative studies of Ni-based oxides remain unexplored. In this study, we quantitatively evaluated the OER activity of LiNi0.5Mn1.5O4 as a thin-film electrode catalyst. The LiNi0.5Mn1.5O4 thin film fabricated using a sputtering method exhibited a current density of 6.6 and ∼2.6 mAcm−2 for geometric and estimated areas, respectively, at 1.78 V vs. a reversible hydrogen electrode. X-ray photoelectron spectroscopy indicated the presence of Ni3+ in the as-grown and post-OER LiNi0.5Mn1.5O4 thin films. These results suggest that Ni3+ plays a key role in the OER of LiNi0.5Mn1.5O4. [ABSTRACT FROM AUTHOR]

One of the challenges in the semiconductor industry is to find new barrier materials and copper (Cu) alternative solutions in interconnects. In this work, we focused to find alternative diffusion barrier materials. Different binary (CoMo, CoRu, CoTa, CoW, MoRu, RuTa, RuW) and ternary (CoMoTa, CoRuTa, MoRuTa) metal alloys were evaluated theoretically with the Miedema model to find the amorphous phase composition range. Afterward, thin films of the alloys with various compositions were deposited by magnetron sputtering and theoretical values were compared to the experimental results. From the experimental measurements, which included grazing incidence x-ray diffraction analysis and resistivity measurements, suitable binary and ternary alloys were chosen for diffusion analysis. By annealing thin film stacks at temperatures ranging from 500 to 675 ° C, diffusion was induced and detected by x-ray photoelectron spectroscopy depth profiles. Seventeen alloys were evaluated by their diffusion barrier effectiveness, and five of those, which include Ru 60 Ta 40 , Ru 45 W 55 , Mo 47 Ru 53 , Mo 36 Ru 50 Ta 14 , and Co 40 Mo 35 Ta 25 , showed excellent barrier properties against copper diffusion. Furthermore, all of the stated materials have a lower resistivity than TaN. Last, the adhesion of the best performing alloys to SiCOH and Cu was evaluated by the modified edge lift-off test. Only Ru 45 W 55 had reasonable adhesion at both interfaces. The other materials showed low adhesion strength to Cu, which would make an adhesion promoter (liner), such as cobalt, necessary for the integration. [ABSTRACT FROM AUTHOR]

Understanding core level shifts in aromatic compounds is crucial for the correct interpretation of x-ray photoelectron spectroscopy (XPS) of polycyclic aromatic hydrocarbons (PAHs), including acenes, as well as of styrenic polymers, which are increasingly relevant for the microelectronic industry, among other applications. The effect of delocalization through π aromatic systems on the stabilization of valence molecular orbitals has been widely investigated in the past. However, little has been reported on the impact on the deeper C1s core energy levels. In this work, we use first-principles calculations at the level of many body perturbation theory to compute the C1s binding energies of several aromatic systems. We report a C1s red shift in PAHs and acenes of increasing size, both in the gas phase and in the molecular crystal. C1s red shifts are also calculated for stacked benzene and naphthalene pairs at decreasing intermolecular distances. A C1s red shift is in addition found between oligomers of poly(p-hydroxystyrene) and polystyrene of increasing length, which we attribute to ring–ring interactions between the side-chains. The predicted shifts are larger than common instrumental errors and could, therefore, be detected in XPS experiments. [ABSTRACT FROM AUTHOR]

The interaction between ammonia (NH3) and (alumino)silicates is of fundamental and applied importance, yet the specifics of NH3 adsorption on silicate surfaces remain largely unexplored, mainly because of experimental challenges related to their electrically insulating nature. An example of this knowledge gap is evident in the context of ice nucleation on silicate dust, wherein the role of NH3 for ice nucleation remains debated. This study explores the fundamentals of the interaction between NH3 and microcline feldspar (KAlSi3O8), a common aluminosilicate with outstanding ice nucleation abilities. Atomically resolved non-contact atomic force microscopy, x-ray photoelectron spectroscopy, and density functional theory-based calculations elucidate the adsorption geometry of NH3 on the lowest-energy surface of microcline, the (001) facet, and its interplay with surface hydroxyls and molecular water. NH3 and H2O are found to adsorb molecularly in the same adsorption sites, creating H-bonds with the proximate surface silanol (Si–OH) and aluminol (Al–OH) groups. Despite the closely matched adsorption energies of the two molecules, NH3 readily yields to replacement by H2O, challenging the notion that ice nucleation on microcline proceeds via the creation of an ordered H2O layer atop pre-adsorbed NH3 molecules. [ABSTRACT FROM AUTHOR]

This paper describes a three-step process to remediate surface and sub-surface defects on chemo-mechanically polished SiC surfaces. In this process, a CF4-based inductively coupled plasma with reactive ion etch was used to remove material to a depth, which is unaffected by surface and subsurface polishing damage. This produced a planarized but carbon-rich fluorinated surface. This surface was then exposed to a 2 min rapid thermal oxidation in air at 1000 °C to oxidize and volatilize the excess carbon and fluorinated species, respectively. The resulting surface oxide was then stripped using a dilute hydrofluoric acid in water solution. This process, referred to as plasma assisted remediation, reproducibly yielded planarized, stoichiometric surfaces with low levels of carbon and oxygen contamination suitable for subsequent device fabrication. In the supporting studies described here, 4H- and 6H-SiC(0001) surfaces were remediated and characterized by x-ray photoelectron spectroscopy and atomic force microscopy at each stage of the process. Experimental studies under ion-rich and radical-dominant conditions are also reported which provide greater insight into the underlying chemistry and physics of the process. [ABSTRACT FROM AUTHOR]

Borazine is a well-established precursor molecule for the growth of hexagonal boron nitride (h-BN) via chemical vapor deposition on metal substrates. To understand the formation of the h-BN/Rh(111) moiré from borazine on a molecular level, we investigated the low-temperature adsorption and thermally induced on-surface reaction of borazine on Rh(111) in situ using synchrotron radiation-based high-resolution x-ray photoelectron spectroscopy (XPS), temperature-programmed XPS, and near-edge x-ray absorption fine structure measurements. We find that borazine adsorbs mainly as an intact molecule and have identified a flat-lying adsorption geometry. Borazine multilayers are observed to desorb below 200 K. Starting at about 300 K, dehydrogenation of the remaining borazine and borazine fragments takes place, and disordered boron nitride starts to grow. Above 600 K, the formation of the h-BN sets in. Finally, at 1100 K, the conversion to h-BN is complete. The h-BN formed by deposition and post-annealing was compared to the h-BN grown by an established procedure, proving the successful preparation of the desired two-dimensional material. [ABSTRACT FROM AUTHOR]

MnO(001) thin films were grown on commercial MgO(001) substrates at 520 °C by reactive molecular beam epitaxy (MBE) using Mn vapor and O2-seeded supersonic molecular beams (SMBs) both with and without radio frequency (RF) plasma excitation. For comparison, MnO(001) films were grown by reactive MBE using O2 from a leak valve. X-ray photoelectron spectroscopy confirmed the Mn2+ oxidation state and 10%–15% excess oxygen near the growth surface. Reflection high-energy electron diffraction and x-ray diffraction evidenced that the films were rock salt cubic MnO with very strong (001) orientation. High-angle annular dark field scanning transmission electron microscopy with energy-dispersive x-ray spectroscopy demonstrated abrupt MnO/MgO interfaces and indicated [(001)MnO||(001)MgO] epitaxial growth. Ex situ atomic force microscopy of films deposited without RF excitation revealed smooth growth surfaces. An SMB-grown MnO(001) film was converted to Mn3O4 with strong (110) orientation by post-growth exposure to an RF-discharge (RFD) SMB source providing O atoms; the surface of the resultant film contained elongated pits aligned with the MgO 110 directions. In contrast, using the RFD-SMB source for growth resulted in MnO(001) films with elongated growth pits and square pyramidal hillocks aligned along the MgO 110 and 100 directions, respectively. [ABSTRACT FROM AUTHOR]

Alloying CdTe absorbers with Se is a critical advancement for the fabrication of highly efficient CdTe thin-film solar cells. Herein, the role of the Se concentration gradient in CdSexTe1−x/CdTe solar cells is stressed in addition to the decreased bandgap and passivation effect of Se. The buried graded CdSexTe1−x at the front interface of the device was stripped and analyzed by quasi in situ x-ray photoelectron spectroscopy depth profiling. A serial shift of Fermi level toward the valence band was probed as the Se concentration decreased in the graded CdSexTe1−x absorber, revealing the presence of n-type CdSexTe1−x region near the front contact. Kelvin probe force microscopy characterizations and voltage-dependent photocurrent collection analysis further confirmed the existence of a buried junction in the graded CdSexTe1−x absorber. The CdS-free CdTe solar cell with a graded CdSexTe1−x/CdTe absorber fabricated in this study showed an efficiency of 17.6%. These results indicated that the non-uniform distribution of Se introduced a built-in field in the graded CdSexTe1−x absorber and enabled efficient separation of photogenerated carriers, yielding high-performance CdTe solar cells in the absence of a conventional n-type CdS window layer. This study deepened the understanding of the performance enhancement in Se-containing CdTe solar cells and provided new ideas for further performance optimization. [ABSTRACT FROM AUTHOR]

As initiated Chemical Vapor Deposition (iCVD) finds increasing application in precision industries like electronics and optics, defect prevention will become critical. While studies of non-ideal morphology exist in the iCVD literature, no studies investigate the role of defects. To address this knowledge gap, we show that the buildup of short-chain polymers or oligomers during normal operation of an iCVD reactor can lead to defects that compromise film integrity. We used atomic force microscopy to show that oligomer aggregates selectively prevented film growth, causing these hole-like defects. X-ray diffraction and optical microscopy demonstrated the crystallinity of the aggregates, pointing to a flat-on lamellar or mono-lamellar structure. To understand the origin of the aggregates, spectroscopic ellipsometry showed that samples exposed to the reactor consistently accrued low-volatility contaminants. X-ray photoelectron spectroscopy revealed material derived from polymerization in the contamination, while scanning electron microscopy showed the presence of defect-causing aggregates. We directly linked oligomeric/polymeric contamination with defect formation by showing an increased defect rate when a contaminant polymer was heated alongside the sample. Most importantly, we showed that starting a deposition at a high sample temperature (e.g., 50 °C) before reducing it to the desired setpoint (e.g., 9 °C) unilaterally prevented defects, providing a simple method to prevent defects with minimal impact on operations. [ABSTRACT FROM AUTHOR]

Ultrawide bandgap ZnGa2O4 (ZGO) thin films were grown on sapphire (0001) substrates at various growth temperatures with a perspective to investigate the electrical and optical characteristics required for high-power electronic applications. Due to the variation in the vapor pressure of Zn and Ga, severe loss of Zn was observed during pulsed laser deposition, which was solved by using a zinc-rich Zn0.98Ga0.02O target. A pure phase single-crystalline ZGO thin film was obtained at a deposition temperature of 750 °C and an oxygen pressure of 1 × 10−2 Torr. The out-of-plane epitaxial relationship between the sapphire and ZGO thin film was obtained from φ-scan. The x-ray rocking curve of the ZGO thin film grown at 750 °C exhibits a full width at half maximum of ∼0.098°, which indicates a good crystalline phase and quality of the thin film. Core-level x-ray photoelectron spectroscopy of ZGO grown at 750 °C indicated that Zn and Ga were in the 2+ and 3+ oxidation states, respectively, and the atomic ratio of Zn/Ga was estimated to be ∼0.48 from the fitted values of Zn-2p3/2 and Ga-2p3/2. The high-resolution transmission electron microscopy images revealed a sharp interface with the thickness of the ZGO film of ∼265 nm, and the signature of minor secondary phases was observed. The bandgap of the ZGO film at different growth temperatures was calculated from the ultraviolet-diffuse reflectance spectroscopy spectra, and its value was obtained to be ∼5.08 eV for the 750 °C grown sample. The refractive index (n) and the extinction coefficient (k) were determined to be ∼1.94 and 0.023 from the ellipsometric data, respectively, and the real dielectric function (ɛr) was estimated to be ∼6.8 at energy 5 eV. The ultrawide bandgap and dielectric function of ZGO recommend its possible potential applications in deep-ultraviolet optoelectronic devices and high-power electronics. [ABSTRACT FROM AUTHOR]

In this work, three atomic layer deposition (ALD) approaches are used to deposit an Al2O3 gate insulator on n-GaN for application in vertical GaN power switches: thermal ALD (ThALD), plasma-enhanced ALD (PEALD), and their stacked combination. The latter is a novel method to yield the most ideal insulating layer. Also, the influence of an in situ NH3 or H2 plasma pre-treatment is studied. Planar MIS capacitors are used to investigate the electrical properties and robustness of the gate insulators. In vacuo x-ray photoelectron spectroscopy (XPS) is used to study the changes in chemical composition after every surface treatment. XPS shows that all plasma pre-treatments efficiently remove all carbon contamination from the surface, but only NH3 plasma is observed to additionally remove the native oxide from the n-GaN surface. The water precursor step in the ThALD process does not completely remove the CH3 ligands of the trimethylaluminum precursor step, which might electrically be associated with a reduced forward bias robustness. The O2 plasma step in the PEALD process is associated with the removal of carbon and a tremendous increase of the O content in the GaN surface region. Electrically, this strongly correlates to an enhanced forward bias robustness and an increased forward bias hysteresis, respectively. The ThALD/PEALD stack method mitigates the shortcomings of both ALD processes while maintaining its advantages. Electrical measurements indicate that the stack method alongside NH3 plasma pretreatment provides the best characteristics in terms of hysteresis, threshold voltage, forward bias robustness, and interface trap density of states. [ABSTRACT FROM AUTHOR]

As water pollution is increasing due to industrialization, there is a high demand for easy-processing photocatalytic materials to clean wastewater. Here, the improvement in the photocatalytic dye degradation effect of graphene oxide (GO) surfaces, made of ultra-sonication assisted modified Hummer's method, is demonstrated with increasing alumina (Al2O3) concentration in the range of 4–30 wt. %. Scanning electron microscopy and x-ray diffraction results suggest a gradual increment in crystalline Al2O3 nanoparticles (NPs) by reducing GO, in good agreement with the first-principles calculations. Moreover, x-ray photoelectron spectroscopy reveals the appearance of oxygenated functional groups with increasing Al2O3 concentration, leading to the formation of defect-rich GO as demonstrated by Raman spectroscopy. Ultraviolet-visible spectroscopy further reflects a maximum reduction in the optical bandgap from 1.88 to 1.56 eV up to a concentration of 15 wt. % Al2O3. Interestingly, the methylene blue degradation efficiency of GO under ultraviolet irradiation is also found to be improved from 45% to 64% with 15 wt. % Al2O3, whereas the formation of Al2O3 NPs in the range of 100–300 nm with 30 wt. % Al2O3 is found to be detrimental for photocatalytic activity. [ABSTRACT FROM AUTHOR]

Atmospheric plasma etching (APE) has been used to texture Si surfaces due to anisotropic material removal capability. Controlling features and size of the light-trapping structure are keys to improving the reflection performance of silicon (Si) solar cells, which need to fully understand the interfacial etching behavior and the microscopic topography formation mechanism of the Si surface. In this study, microwave plasma with a temperature below 100 °C is employed to investigate the dependence of microstructure evolution on the O/F atom ratios in plasma. The results show that as the O/F atom ratios increase, the microstructure of the Si surface changes from square opening pits to spherical opening pits. High-resolution transmission electron microscopy and x-ray photoelectron spectroscopy analyses indicate that the exciting F atoms dominate the orientation-selective etching process, causing the formation of square opening pits. The CFx and C2 radicals induce the generation of the Si interface reactive layer, resulting in the occurrence of amorphous layers and termination of the non ⟨111⟩-crystal face in APE. The exciting O atoms preferentially occupy the active site of Si surfaces, causing the isotropic etching and then the formation of spherical opening pits. In addition, the richer O atoms will weaken the anisotropic etching ability of F atoms, resulting in the etched surface trends' flattening. The insight into anisotropic etching behavior and topography formation mechanism of the silicon surface textured by atmospheric plasma is valuable for developing a new texturing approach to silicon solar cells. [ABSTRACT FROM AUTHOR]

TiO2 and SrTiO3 are stable and efficient materials for photoelectrochemical (PEC) water splitting. PEC activity is influenced by carrier recombination in crystals of these materials. In this study, we analyzed the effect of dislocations on carrier recombination in TiO2 and SrTiO3 using microwave photoconductive decay measurements on polished and unpolished faces. The apparent slow decay in the unpolished face implies that dislocations trap minority carriers. Based on the different dependences of the injected photon density and temperature, the recombination processes in the polished and unpolished faces differ. A high concentration of oxygen vacancies or hydroxyl in the unpolished face of SrTiO3 was observed by x-ray photoelectron spectroscopy, and dislocations in the unpolished faces of both materials were observed using transmission electron microscopy. Additionally, we found that the photocurrent duration in the unpolished faces was shorter than that in the polished faces for both TiO2 and SrTiO3, confirming that dislocations inhibited photoelectrochemical activity. [ABSTRACT FROM AUTHOR]

The discovery of strontium niobate (SNO) as a potentially new transparent electrode has generated much interest due to its implications in various optoelectronic devices. Pristine SNO exhibits exceptionally low resistivity (∼10−4 Ω cm) at room temperature. However, this low resistivity occurs due to large number of carrier concentration in the system, which significantly affects its optical transparency (∼40%) in the visible range and hinders its practical applications as a transparent electrode. Here, we show that modulating the growth kinetics via oxygen manipulation is a feasible approach to achieve the desired optoelectronic properties. In particular, epitaxial (001) SNO thin films are grown on (001) lanthanum aluminate by pulsed laser deposition at different oxygen partial pressures and are shown to improve the optical transparency from 40% to 72% (λ = 550 nm) at a marginal cost of electrical resistivity from 2.8 to 8.1 × 10−4 Ω cm. These changes are directly linked with the multi-valence Nb-states, as evidenced by x-ray photoelectron spectroscopy. Furthermore, the defect-engineered SNO films exhibit multiple electronic phases that include pure metallic, coexisting metal-semiconducting-like, and pure semiconducting-like phases as evidenced by low-temperature electrical transport measurements. The intriguing metal-semiconducting coexisting phase is thoroughly analyzed using both perpendicular and angle-dependent magnetoresistance measurements, further supported by a density functional theory-based first-principles study and the observed feature is explained by the quantum correction to the conductivity. Overall, this study shows an exciting avenue for altering the optical and transport properties of SNO epitaxial thin films for their practical use as a next-generation transparent electrode. [ABSTRACT FROM AUTHOR]

Ti-doped In 2 O 3 thin films with varying Ti contents are prepared by partial reactive co-sputtering using ceramic In 2 O 3 and metallic Ti targets and characterized by in situ x-ray photoelectron spectroscopy, electrical conductivity, and Hall-effect measurements. For a substrate temperature of 400 ° C , the carrier concentration increases faster than the Ti content and saturates at ≈ 7.4 × 10 20 c m − 3 . Based on these results, it is suggested that Ti does not directly act as donor in In 2 O 3 but is rather forming TiO 2 precipitates and that the related scavenging of oxygen generates oxygen vacancies in In 2 O 3 as origin of doping. Neutralization of oxygen vacancies is, therefore, suggested to be origin of the limitation of the carrier concentration in Ti-doped In 2 O 3 films. [ABSTRACT FROM AUTHOR]

Transition metal oxides provide opportunities to induce and modulate the superconducting state, due to the delicate interplay between charge, spin, orbital, and lattice order. In this work, 5d transition metal oxide SrTaO3 films were deposited by pulsed laser deposition, and an anomalous negative resistance was observed. The negative resistance can be ascribed to the nonuniform conductivity, associated with nonuniform electronic states in the SrTaO3 thin films, as confirmed by conductive atomic force microscopy and x-ray photoelectron spectroscopy. Moreover, a sharp drop in the resistance together with a decrease in magnetization was observed at around 40 K. This might imply a possible superconducting state. The negative resistance can be well explained based on an equivalent circuit comprising normal and superconductive states, also supporting the possible superconducting state in SrTaO3 thin films. This work promotes the exploring and revealing of the mechanism in tantalates superconductivity. [ABSTRACT FROM AUTHOR]

We investigate a synaptic device with short-term memory characteristics using IGZO/SnOx as the switching layer. The thickness and components of each layer are analyzed by using x-ray photoelectron spectroscopy and transmission electron microscopy. The memristor exhibits analog resistive switching and a volatile feature with current decay over time. Moreover, through ten cycles of potentiation and depression, we demonstrate stable conductance modulation, leading to high-accuracy Modified National Institute of Standards and Technology pattern recognition. We effectively emulate the learning system of a biological synapse, including paired-pulse facilitation, spiking-amplitude-dependent plasticity, and spiking-rate-dependent plasticity (SRDP) by pulse trains. Ultimately, 4-bit reservoir computing divided into 16 states is incarnated using a pulse stream considering short-term memory plasticity and decay properties. [ABSTRACT FROM AUTHOR]

Silicene, a 2D hexagonal structure of silicon, has shown great promise for next-generation advanced electronic devices due to recent progress. However, one major obstacle to its application and integration into devices is its strong tendency of rapid oxidation in an ambient environment. Enhancing the chemical inertness by means of chemical modification without comprising its unique structure and properties is vital. Here, we report the fabrication of hydrogenated silicene grown on polycrystalline Ag films by means of plasma-enhanced chemical-vapor deposition (PECVD) with proper hydrogen dilution. Our Raman spectroscopy and x-ray diffraction results show the existence of typical monolayer and few-layer silicene. The x-ray photoelectron spectroscopy demonstrates its oxidation resistance after a few minutes of air exposure in a class 100 clean room. We propose that PECVD silicene can be an alternative to molecular-beam-epitaxy silicene for potential low-cost and large-area silicene applications. [ABSTRACT FROM AUTHOR]

This study investigated the improvement of the electro-optical properties of a liquid crystal (LC) cell fabricated through brush coating using graphene oxide (GO) doping. The physical deformation of the surface was analyzed using atomic force microscopy. The size of the groove increased as the GO dopant concentration increased, but the direction of the groove along the brush direction was maintained. X-ray photoelectron spectroscopy analysis confirmed that the number of C–C and O–Sn bonds increased as the GO concentration increased. Since the van der Waals force on the surface increases as the number of O–metal bonds increases, we were able to determine why the anchoring energy of the LC alignment layer increased. This was confirmed by residual DC voltage and anchoring energy measurements that were later performed. As the GO concentration increased, the width of the hysteresis curve decreased, indicating that the residual DC voltage decreased. Additionally, the 15% GO-doped sample exhibited a significant increase in its anchoring energy up to 1.34 × 10−3 J/m2, which is similar to that of rubbed polyimide. It also secured a high level of electro-optical properties and demonstrated potential as a next-generation thin-film display despite being produced via a simple brush-coating process. [ABSTRACT FROM AUTHOR]

The beamline optics and endstations at branch B of the Versatile Soft X-ray (VerSoX) beamline B07 at Diamond Light Source are described. B07-B provides medium-flux X-rays in the range 45-2200 eV from a bending magnet source, giving access to local electronic structure for atoms of all elements from Li to Y. It has an endstation for high-throughput X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) measurements under ultrahigh-vacuum (UHV) conditions. B07-B has a second endstation dedicated to NEXAFS at pressures from UHV to ambient pressure (1 atm). The combination of these endstations permits studies of a wide range of interfaces and materials. The beamline and endstation designs are discussed in detail, as well as their performance and the commissioning process.

TiO2 nanoparticles, as a typical inert metal oxide, were added into Pb 2 + plating solutions to prepare Ti/PbO2+nano-TiO2 composite coatings. The effect of TiO2 nanoparticles on the electrodeposition process of PbO2 was investigated by voltammetric studies. The composition, structure and morphology of the obtained composite coatings were characterized by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and scanning electron microscopy (SEM), respectively. Cyclic voltammetry was employed to study the effect of nano-TiO2 particles on the PbO2 electrodeposition process. It is found that high doping (2–8 g/L) of TiO2 nanoparticles significantly decreased the crystallite size which can be attributed to a crystallite-refining effect of nano-TiO2 during the electrodeposition of PbO2. [ABSTRACT FROM AUTHOR]

[Display omitted] • The Zn 0.7 Cd 0.3 S@15 %Ni 2 P enables synergistic reaction of H 2 evolution and BA oxidation. • This nanosheet structure of Ni 2 P allows the reflection and scattering of light between the nanosheets. • The ZIF-8-derived Zn 1-x Cd x S retains high porosity and large specific surface area of ZIF-8, exposing abundant active sites. Coupling light-driven hydrogen (H 2) evolution with benzyl alcohol (BA) oxidation is regard as a prospective strategy for obtaining value-added fuels as well as chemicals to deal with energy and environment crisis. In this contribution, a series of dual-functional noble metal-free S-scheme heterojunctions (Zn 1-x Cd x S@yNi 2 P) with spatially separated and precise redox sites were constructed by synthesizing Zn 1-x Cd x S with regular morphology uniformly coated on Ni 2 P nanosheets via the template method for coupling H 2 evolution with BA oxidation. The optimized Zn 0.7 Cd 0.3 S@15 %Ni 2 P photocatalytic produced H 2 (40.33 mmol g−1 h−1) and benzaldehyde (BAD) (43.38 mmol g−1 h−1), remarkably exceeding pure Ni 2 P and Zn 0.7 Cd 0.3 S. Notably, the Zn 0.7 Cd 0.3 S@15 %Ni 2 P gave a significant advantage in coupling H 2 evolution and BA oxidation performance than the catalysts reported previously. The S-scheme heterojunction constructed between Zn 0.7 Cd 0.3 S and Ni 2 P was demonstrated by Density functional theory (DFT) calculations, in-situ radiation X-ray photoelectron spectroscopy (XPS), Kelvin probe force microscope (KPFM) and electron paramagnetic resonance (EPR). The effect of S-scheme heterointerfaces and internal electric field promoted photo-induced charge separation and transfer efficiency, greatly enhancing the photocatalysis performance. This work emphasizes the significance of rational engineering of heterojunctions, providing an enlightening guidance on synthesis of dual-functional photo-redox catalysts to improve economical solar fuel exploitation and production of value-added chemicals. [ABSTRACT FROM AUTHOR]

This study synthesizes quantum dots Ni/SnSe nanoparticles (NPs) using the precipitation technique with Ni-ion variations named NSS1, NSS2, NSS3, NSS4, NSS5, and NSS6 NPs. The synthesized NPs are characterized through different experimental methods. The scanning electron microscopy (SEM) and transmission electron microscopy (TEM) confirm the star-like flower and heterostructure nanospherical shapes of NSS1, NSS2, and NSS3 NPs. The X-ray photoelectron spectroscopy (XPS) shows the binding energy of Sn, Se, and Ni elements confirming the successful doping of Ni ions to the lattice of the SnSe compound. The Brunauer-Emmett-Teller (BET) analysis determines the increase in the surface area from 79 m2/g to 171 m2/g for NSS4 to NSS5 NPs making it suitable for supercapacitor and data storage devices. The increasing trend of specific capacity, capacitive retention, and coulombic efficiency of 84 % for quantum dot Ni/SnSe electrodes determine its ability for supercapacitor application. Further, the Raman and Fourier-transform infrared (FTIR) spectroscopy peaks observed for the NSS5 electrode after the cyclic stability explain its stability used as the symmetrical supercapacitor electrodes. The increased ferromagnetic behavior of the NSS1, NSS2, NSS3, NSS4, NSS5, and NSS6 NPs determines its tendency toward data storage applications. [Display omitted] • Quantum dots of Ni/SnSe were successfully synthesized via the precipitation method. • Morphology has a significant effect on electrochemical and magnetic performance. • Ni/SnSe electrodes determine its tendency toward future supercapacitor electrodes. • The increase in the magnetization of Ni/SnSe NPs is suitable for data storage devices. [ABSTRACT FROM AUTHOR]

ZnO/Ag hollow particles were synthesized via a one-step spray pyrolysis method for enhanced antibacterial activity and wound healing applications. The hollow structure and uniform distribution of Ag nanoparticles within the ZnO matrix were confirmed by X-ray diffraction (XRD), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). UV-Vis spectroscopy and Tauc plot analysis revealed a reduction in the bandgap, attributed to the surface plasmon resonance (SPR) of Ag, improving light absorption in the visible range. Antibacterial tests against Escherichia coli (E. coli) and methicillin-resistant Staphylococcus aureus (MRSA) showed that ZnO/Ag composites exhibited significantly enhanced antibacterial efficacy under visible light compared to pure ZnO. The antibacterial mechanism was investigated using electron paramagnetic resonance (EPR) spectroscopy, which confirmed the generation of reactive oxygen species (˙OH and ˙O2−). These results indicate that ZnO/Ag hollow composites are promising candidates for antibacterial coatings and wound healing applications, especially under visible light activation. [ABSTRACT FROM AUTHOR]

In this study, a straightforward method was employed to synthesize HNTs@PDA/SA/ZIF-8 gel beads, which involved the in situ formation of ZIF-8 on halloysite nanotubes coated with polydopamine/sodium alginate (HNTs@PDA/SA). The resultant beads were analyzed using Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy and energy-dispersive X-ray spectrometry (SEM-EDS), and X-ray photoelectron spectroscopy (XPS). The effects of pH, contact time, and initial concentration were investigated in binary adsorption systems for heavy metals. The adsorption kinetics were best described by the pseudo-second-order model, in contrast to the pseudo-first-order and intraparticle diffusion models. Furthermore, the adsorption isotherms were effectively modeled using the extended Langmuir (EL), extended Langmuir–Freundlich (ELF), and modified competitive Langmuir (MCL) isotherm models, which all provided reasonable fits to the experimental data. Notably, the HNTs@PDA/SA@ZIF-8 gel beads demonstrated excellent resistance to co-existing ion interference and exhibited robust regeneration capabilities over four adsorption–desorption cycles. Overall, the HNTs@PDA/SA@ZIF-8 gel beads proved to be highly effective for the adsorption of heavy metals in binary systems, making them promising candidates for wastewater treatment applications. [ABSTRACT FROM AUTHOR]

In this work, Yb3+, Ho3+, and Pr3+ co-doped Ca 3 NbGa 3 Si 2 O 14 (Yb:Ho:Pr:CNGS) single crystal was grown by the Czochralski (Cz) method. The properties of the crystal are regulated by doping of rare earth elements. Powder X-ray diffraction (PXRD) was exhibited and the cell parameters were calculated. The dielectric, elastic compliance, and piezoelectric constants were measured and calculated at room temperature, the good performance parameters such as ε ij / ε 0 , d 11 , and s 11 were presented. In addition, the temperature dependence of the full set of electroelastic properties in the range of 25 °C–700 °C was provided, and the high temperature stability were also presented. The temperature stability of ε 11 / ε 0 , k 12 , d 11 and s 11 in the range of 25 °C–700 °C were 3.37 %, 10.97 %, 21.08 % and 11.43 %, respectively. The binding energy of metal-oxygen bond in the crystal was characterized by X-ray photoelectron spectroscopy (XPS). It is also confirmed that the crystal has good optical properties, the fluorescence emission spectrum of 2 μm is obtained, and this crystal could be a potential multifunctional material for the applications of high temperature piezoelectric sensors and flowmeters. [ABSTRACT FROM AUTHOR]