Peak Profiles Research Articles

Self-Supervised Learning for Generic Raman Spectrum Denoising.

Raman and surface-enhanced Raman scattering (SERS) spectroscopy are highly specific and sensitive optical modalities that have been extensively investigated in diverse applications. Noise reduction is demanding in the preprocessing procedure, especially for weak Raman/SERS spectra. Existing denoising methods require manual optimization of parameters, which is time-consuming and laborious and cannot always achieve satisfactory performance. Deep learning has been increasingly applied in Raman/SERS spectral denoising but usually requires massive training data, where the true labels may not exist. Aiming at these challenges, this work presents a generic Raman spectrum denoising algorithm with self-supervised learning for accurate, rapid, and robust noise reduction. A specialized network based on U-Net is established, which first extracts high-level features and then restores key peak profiles of the spectra. A subsampling strategy is proposed to refine the raw Raman spectrum and avoid the underlying biased interference. The effectiveness of the proposed approach has been validated by a broad range of spectral data, exhibiting its strong generalization ability. In the context of photosafe detection of deep-seated tumors, our method achieved signal-to-noise ratio enhancement by over 400%, which resulted in a significant increase in the limit of detection thickness from 10 to 18 cm. Our approach demonstrates superior denoising performance compared to the state-of-the-art denoising methods. The occlusion method further showed that the proposed algorithm automatically focuses on characterized peaks, enhancing the interpretability of our approach explicitly in Raman and SERS spectroscopy.

A Kernel-Based Calibration Algorithm for Chromatic Confocal Line Sensors.

In chromatic confocal line sensors, calibration is usually divided into peak extraction and wavelength calibration. In previous research, the focus was mainly on peak extraction. In this paper, a kernel-based algorithm is proposed to deal with wavelength calibration, which corresponds to the mapping relationship between peaks (i.e., the wavelengths) in image space and profiles in physical space. The primary component of the mapping function is depicted using polynomial basis functions, which are distinguished along various dispersion axes. Considering the unknown distortions resulting from field curvature, sensor fabrication and assembly, and even the inherent complexity of dispersion, a typical kernel trick-based nonparametric function element is introduced here, predicated on the notion that similar processes conducted on the same sensor yield comparable distortions.To ascertain the performance with and without the kernel trick, we carried out wavelength calibration and groove fitting on a standard groove sample processed via glass grinding and with a reference depth of 66.14 μm. The experimental results show that depths calculated by the kernel-based calibration algorithm have higher accuracy and lower uncertainty than those ascertained using the conventional polynomial algorithm. As such, this indicates that the proposed algorithm provides effective improvements.

Video head impulse gain is impaired in myotonic dystrophy types 1 and 2.

This study was undertaken to examine vestibulo-ocular reflex (VOR) characteristics in myotonic dystrophy type 1 (DM1) and type 2 (DM2) using video head impulse testing (vHIT). VOR gain, refixation saccade prevalence, first saccade amplitude, onset latency, peak velocity, and duration were compared in DM1, DM2, age-matched normal controls, and patients with peripheral and central vestibulopathies. Fifty percent of DM1 and 37.5% of DM2 patients demonstrated reduced VOR gain. Refixation saccade prevalence for horizontal canal (HC) and posterior canal (PC) was significantly higher in DM1 (101 ± 42%, 82 ± 47%) and DM2 (70 ± 45%, 61 ± 38%) compared to controls (40 ± 28% and 43 ± 33%, p < 0.05). The first saccade amplitudes and peak velocities were higher in HC and PC planes in DM1 and DM2 compared to controls (p < 0.05). HC slow phase eye velocity profiles in DM1 showed delayed peaks. The asymmetry ratio, which represents the percentage difference between the first and second halves of the slow phase eye velocity response, was therefore negative (-22.5 ± 17%, -2.3 ± 16%, and - 4.7 ± 8% in DM1, DM2, and controls). HC VOR gains were lower and gain asymmetry ratio was larger and negative in patients with DM1 with moderate to severe ptosis and a history of imbalance and falls compared to the remaining DM1 patients (p < 0.05). In peripheral vestibulopathies, saccade amplitude was larger, peak velocity was higher, and onset latency was shorter (p < 0.05) than in DM1. In central vestibulopathy (posterior circulation strokes), saccade peak velocity was higher, but amplitude and onset latency were not significantly different from DM1. VOR impairment is common in DM1 and DM2. In DM1, refixation saccade characteristics are closer to central than peripheral vestibulopathies. Delayed peaks in the vHIT eye velocity profile observed in patients with DM1 may reflect extraocular muscle weakness. VOR impairment and VOR asymmetry in DM1 are associated with imbalance and falls.

Shock-induced twinning/detwinning and spall failure in Cu-Ta nanolaminates at atomic scales

Abstract This study provides new insights into the role of interfaces on the deformation and failure mechanisms in shock-loaded Cu-Ta-Cu trilayer system. The thickness of the Ta layer, piston velocities, and shock pulse durations were varied to explore the impact of impedance mismatch and loading conditions on spallation behavior and twin formation. It was found that the interfaces play a crucial role in the dynamic response of these multilayered systems since secondary reflection waves generated at the interfaces significantly affected the peak stress and pressure profiles, influencing void nucleation and failure modes. In the trilayer systems, failure predominantly occurred at interfaces and within the Ta layer, with void nucleation sites and twinning behavior being markedly different compared to single-crystal Cu and Ta. Increasing the Ta layer thickness modified the wave interactions, leading to different failure locations. Higher piston velocities were associated with increased spall strength by enhancing wave interactions and void formation, particularly at the interfaces and within the Ta layer, under specific configurations. Additionally, shorter shock pulse durations facilitated earlier initiation of the release fan, reducing twin formation and altering the failure dynamics by accelerating twin annihilation and pressure release.

Microstructure and residual stress gradient evolution mechanism of electronic copper strip for lead frame

The miniaturization of integrated circuits has led to a shift in lead frame fabrication methods from physical stamping to chemical etching. However, this process is highly sensitive to residual stress. We investigated the gradient distribution of residual stress, microstructure, and macroscopic texture in electronic copper foils using a layer-by-layer peeling method, and proposed a novel strategy for evaluating residual stress levels. Our findings reveal that the rolling-induced residual stress exhibits a gradient distribution along the thickness direction. Specifically, from the surface to the central layer, the stress transitions gradually from tensile to compressive, with the stress type primarily influenced by metal flow during rolling. Additionally, we observed gradient variations in the S and Cube texture. Tensile stress favors the formation of Cube-texture, while compressive stress promotes S-texture development. Notably, Cube-texture can lead to strain localization during rolling, directly impacting the local residual stress levels and distribution. Furthermore, quantitative analysis of dislocation density using peak profile methods revealed a consistent trend between {111} plane dislocation density and lateral residual stress. Further investigation highlighted that dislocations and precipitates associated with {111} planes in face-centered cubic metals significantly influence residual stress, with their combined effects determining the overall stress magnitude in relation to texture, dislocations, and precipitates.

Determination of Structural Elements of Hydrothermally Synthesized CeO₂ Nanoparticles by Monshi, Williamson–Hall, Halder–Wagner, and Size–Strain Plot Methods, and Effect of Annealing Temperature

AbstractCeO₂ nanoparticles are synthesized hydrothermally using CTAB as a surfactant, cerium nitrate hexahydrate (Ce(NO3)3·6H₂O) as a precursor and urea. The synthesized CeO₂ nanoparticles are characterized by Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction peak profile analysis (XRD), Scanning electron microscopy (SEM), and UV–vis. The X‐ray diffraction results revealed that the sample is crystalline with a face centered cubic (fcc) phase having cubic fluorite structure. The structural elements of prepared samples have been investigated by various methods. The Monshi, W–H analysis, size–strain plot, and H–W methods are used to study crystallite sizes and lattice strain on the peak broadening of CeO₂ nanoparticles. Further, the lattice constant of the cubic fluorite has also been estimated from the Nelson–Riley plot. The parameters, including strain, stress, and energy density value, are calculated for all the reflection peaks of X‐ray diffraction corresponding to cubic fluorite phase of CeO₂ lying in the range 20°–80° and at different temperatures.

Electronic angle focusing for neutron time-of-flight powder diffractometers.

A neutron time-of-flight (TOF) powder diffractometer with a continuous wide-angle array of detectors can be electronically focused to make a single pseudo-constant wavelength diffraction pattern, thus facilitating angle-dependent intensity corrections. The resulting powder diffraction peak profiles are affected by the neutron source emission profile and resemble the function currently used for TOF diffraction.

Comprehensive characterization of volatile compounds in Iranian black teas using chemometric analysis of GC-MS fingerprints

Black tea, a widely popular non-alcoholic beverage, is renowned for its unique aroma and has attracted significant attention due to its complex composition. However, the chemical profile of Iranian tea remains largely unexplored. In this research, black tea samples from key tea cultivation regions in four geographical areas in northern Iran were firstly analyzed using headspace solid-phase microextraction followed by gas chromatography–mass spectrometry (HS-SPME-GC–MS) to separate, identify, and quantify their volatile organic compounds. Subsequently, employing a robust investigative strategy, we utilized for the first time the well-known multivariate curve resolution-alternating least square (MCR-ALS) method as a deconvolution technique to analyze the complex GC–MS peak clusters of tea samples. This approach effectively addressed challenges such as severe baseline drifts, overlapping peaks, and background noise, enabling the identification of minor components responsible for the distinct flavors and tastes across various samples. The MCR-ALS technique significantly improved the resolution of spectral and elution profiles, enabling both qualitative and semi-quantitative analysis of tea constituents. Qualitative analysis involved comparing resolved peak profiles to theoretical spectra, along with retention indices, while semi-quantification was conducted using the overall volume integration (OVI) approach for volatile compounds, providing a more accurate correlation between peak areas and concentrations. The application of chemometric tools in GC–MS analysis increased the number of recognized components in four tea samples, expanding from 54 to 256 components, all with concentrations exceeding 0.1 %. Among them, 32 volatile compounds were present in every tea sample. Hydrocarbons (including alkenes, alkanes, cycloalkanes, monoterpenes and sesquiterpenes), esters and alcohols were the three major chemical classes, comprising 78 % of the total relative content of volatile compounds. Analyzing black teas from four distinct regions revealed variations not only in their volatile components but also in their relative proportions. This integrated approach provides a comprehensive understanding of the volatile chemical profiles in Iranian black teas, enhances knowledge about their unique characteristics across diverse geographical origin, and lays the groundwork for quality improvement.

Moment analysis method for the determination of permeation kinetics of coumarin at lipid bilayers of liposomes by using capillary electrophoresis.

A method was developed for studying mass transfer kinetics at lipid bilayers of liposomes. Elution peaks of coumarin were measured by liposome electrokinetic chromatography (LEKC). Four types of phospholipids having different alkyl chains were used for preparing liposomes, which were used as pseudo-stationary phases in LEKC systems. Rate constants of permeation across lipid bilayers of liposomes or of adsorption at lipid membranes were determined by analyzing the first absolute and second central moments of the elution peaks measured by LEKC. The rate constants of permeation or adsorption tend to decrease with an increase in the carbon number of the alkyl chains of phospholipids. It was demonstrated that the moment analysis of elution peak profiles measured by LEKC is effective for determining lipid membrane permeability or adsorption kinetics. Compared with other conventional techniques, the method has some advantages for studying mass transfer kinetics at lipid bilayers. Solute permeation across or solute adsorption at real lipid bilayers of liposomes is analyzed. The principle of the method is the analysis of separation behavior in LEKC, which is different from that of the other ones. It is expected that the method contributes to the kinetic study of mass transfer at lipid bilayers from various perspectives.

The effect of ion implantation and annealing temperatures on the migration behavior of ruthenium in glassy carbon

Nuclear waste storage materials are inevitable in nuclear industry for preventing the release of radioactive waste products. Glassy carbon has been considered being beneficial to be used in the dry cask needed for nuclear waste storage. Thus, we studied the migration of ruthenium implanted in glassy carbon upon annealing. Our investigations show that ruthenium implantation caused defects in the glassy carbon structure, with more defects observed in the room temperature as-implanted samples compared to those implanted at 200 °C. Annealing the as-implanted samples from 500 to 800 °C showed no significant change in the ruthenium depth profiles, indicating the non-diffusivity of ruthenium in glassy carbon at these temperatures. However, annealing at higher temperatures (from 900 and 1300 °C) resulted in an increase in the maximum depth profile peaks, accompanied by a shift towards the surface, and a decrease in the full-width at half-maximum. These changes indicate the aggregation of ruthenium atoms in the near-surface region. Additionally, more ruthenium aggregation was observed in room temperature implanted samples compared to those implanted at 200 °C. This difference is attributed to the higher concentration of defects in room temperature implanted samples, which promotes ruthenium aggregation. Moreover, the migration and aggregation of ruthenium in the near-surface region contributed to an increase in the surface roughness of the glassy carbon.

Numerical study on the inner spray and combustion of active pre-chamber jet ignition for achieving higher performance of a hybrid engine under ultra-lean conditions

The mechanism of active pre-chamber (APC) inner fuel-air mixing, initial flame kernel formation, and jet flame evolution is still not clear. In this study, different APC inner geometry structures coulped with different mixture status were designed to synthetically analyze the inner gas flow, spray mixing, and hot jet flame evolution. The results showed that the APCs with small cone angles of 45° and 50° could promote the fuel-air mixing and spray atomization in a wider APC top space compared to APCs with large cone angles of 60° and 65°. An appropriate APC cone angle of 55° could reduce rich mixture zone and facilitate rapid flame kernel formation, fast flame propagation, and high jet activity, which was good for igniting the in-cylinder ultra-lean mixture. APCs with real fuel injection showed one heat release rate (HRR) peak, while APCs filled with homogeneous mixture showed the typical two peaks in the HRR profiles, the suitable mixture in APC duct section burned and formed the second HRR peak. The short thick APC induced the rich mixture distributed around the spark plug to form the initial flame kernel and showed a faster concentrated combustion process along with a higher pressure difference between APC and MC.

Preparation and InVitro Evaluation of Protective Effects of Quercetin-Loaded Solid Lipid Nanoparticles on Human Hair Against UV-B Radiation.

The aim of this study was to investigate the protective effect of quercetin loaded on solid lipid nanoparticles (SLN) in protecting human hair from ultraviolet-B (UV-B) light invitro. In this study, solvent-emulsified diffusion method was used to fabricate nanoparticle formulations and then particle size, loading, and drug release tests were performed from different formulations. Variables include oily part proportion, liquid to solid oil part ratio, and surfactant to lipid ratio. The optimal formulation was prepared by examining the eight formulations and optimizing them. Six groups of hair with different treatments were exposed to UV light for 600 h and the changes were investigated by examining four factors: RMS (root mean square average, the microscopic profile peaks and valleys), peak to valley roughness, the amount of chemical changes by Fourier transform infrared spectroscopy (FTIR), and the amount of protein loss. The selected formulation had a suitable particle size, loading percent, and release rate for penetration to hair. Quercetin-loaded SLN controlled RMS factor, peak to valley roughness, and reduced chemical changes and protein loss compared to other treatments. The optimize formulation showed positive effects in protecting the hair strands from UV-B radiation.

Spectral evolution of RX J0440.9+4431 during the 2022–2023 giant outburst observed with Insight-HXMT

In 2022–2023, the Be/X-ray binary X-ray pulsar RX J0440.9+4431 underwent a Type II giant outburst, reaching a peak luminosity of LX ∼ × 1037 erg s−1. In this work, we utilized Insight-HXMT data to analyze the spectral evolution of RX J0440.9+4431 during the giant outburst. By analyzing the variation in the X-ray spectrum during the outburst using standard phenomenological models, we find that as the luminosity approaches the critical luminosity, the spectrum becomes flatter, with the photon enhancement predominantly concentrated around ∼2 keV and 20–40 keV. The same behavior has also been noted in Type II outbursts from other sources. While the phenomenological models provide good fits to the spectrum, it is sometimes difficult to gain insight into details of the fundamental accretion physics using this approach. Hence, we also analyzed spectra obtained during high and low phases of the outburst using a new, recently developed physics-based theoretical model that allows us to study the variations in the physical parameters during the outburst, such as the temperature, density, and magnetic field strength. Application of the theoretical model reveals that the observed spectrum is dominated by Comptonized bremsstrahlung emission emitted from the column walls in both the high and low states. We show that the spectral flattening observed at high luminosities results from a decrease in the electron temperature, combined with a compactification of the emission zone, which reduces the efficiency of bulk Comptonization. We also demonstrate that when the source is at maximum luminosity, the spectrum tends to harden around the peak of the pulse profile, and we discuss possible theoretical explanations for this behavior. We argue that the totality of the behavior in this source can be explained if the accretion column is in a quasi-critical state at the time of maximum luminosity during the outburst.

The Evolution of Surfaces on Medium-Carbon Steel for Fatigue Life Estimations

Early in fatigue life, fatigue cracks are often initiated at persistent slip bands (PSBs), which play the main role in surface evolution when the components are subjected to cyclic loading. Therefore, this paper aims to study the behavior of the surface development of medium-carbon steel, specifically 42CrMo4 (SAE 4140). Tests were conducted using tension–compression fatigue testing with stress amplitudes set at 30%, 40%, and 50% of the ultimate tensile strength (UTS); a load ratio of R = −1; and a frequency of f = 10 Hz. The ultimate number of test cycles was 2 × 105. The fatigue test specimens with as-machined surface quality (Ra &lt; 100 nm) were tested on a servo-hydraulic push–pull testing machine, and the tests were interrupted a few times to bring the specimens out for surface measuring with a confocal microscope. The linear roughness values of the arithmetic mean deviation (Ra), maximum height (Rz), maximum profile peak height (Rp), and maximum profile valley depth (Rv) were investigated and further used to determine the roughness evolution during cyclic loading (REC) by analyzing the inclinations of the fitting curves of roughness and number-of-cycles diagrams. REC could then be used to estimate and classify the fatigue lifetime.

Size-strain distribution analysis from XRD peak profile of (Mg, Fe) co-doped SnO2 nanoparticles fabricated using chemical co-precipitation route

In this study, we synthesize pristine and (Mg, Fe) co-doped SnO2 nanoparticles using the chemical co-precipitation method, where the Mg doping amount is fixed (2 mol%) and the amount of Fe is varied between 2 and 6 mol%. The narrow and sharp natures of intense XRD peaks notify that the crystallinity is pretty well. The formation of the single-phase tetragonal rutile type structure of all prepared compounds has been identified by Rietveld refinement, Fourier-transform infrared spectroscopy (FTIR), and Raman spectroscopy. Moreover, the well incorporation of Fe and Mg in SnO2 and absence of any other unexpected elements are confirmed by the energy dispersive X-ray spectroscopy. How the co-doping of Mg and Fe alter the crystallite size, microstrain, and dislocation density of the prepared samples have been investigated by Scherrer method with various modified version of it, Williamson-Hall method (W–H) in three factions (UDM, USDM, and UDEDM), Size strain plot (SSP) method, Halder-Wagner (H–W) method, Wagner-Aqua (W-A) method, and Warren-Averbach (WA) method. The obtained crystallite size using the WA method is smaller than the other methods and Scherrer-based methods show much comparable (except SLMSE) sizes. Additionally, the W–H, H–W, SSP, and W-A plots show almost similar tendency of decreasing crystal size, increasing dislocation density and lattice strain with increasing doping. The scanning electron microscopy (SEM) profiles revealed that the synthesized nanoparticles are agglomerated in nature, where the agglomeration increases with decreasing crystal size. The magnetic response of the prepared samples revealed a weak ferromagnetic (or soft magnetic) nature, where saturation magnetization increased due to doping, and a reducing trend of remanent magnetization and coercivity was explored which indicates the phase transition from ferromagnetic to paramagnetic. However, this soft magnetic nature was modified with the influence of defects like changes in lattice parameters, strain, and oxygen vacancy. This phase transition at higher doping concentration makes our nanomaterial as a suitable contender for memory devices, hyperthermia treatment, and photothermal effect.

Simplified Physics-Based Battery Model for Stationary Energy-Storage Applications

To perform safe battery operation and avoid unnecessary degradation, battery models are needed. How complex, or close to reality the model should be, depends on the purpose of the model and the computational power available. The possibility for accurate parameterization before model implementation is another crucial aspect for the validity. Physics-based models have the advantage to solve for internal battery states, which includes important information to avoid accelerated degradation and to evaluate state of health. But the parameterization effort can be extensive and the computational cost too high to solve for in real time. Identifying the most essential processes and if possible, simplify the model is therefore motivated.Parameter sensitivity is a powerful tool to investigate how much certain parameters and the related processes effect the output signal, i.e. battery voltage. Under normal operating conditions the cells are rarely completely discharged, and as a result the diffusion processes show low sensitivity during operation [1]. In this work we therefore explore the utilization of a physics-based model solving for the electrolyte dynamics, rather than the solid phase diffusion commonly applied in the so-called single particle model. By neglecting the diffusion processes, the second dimension in the pseudo-two-dimensional (P2D) model can be ignored and the computational complexity simplified. The parameterization strategy and validation of the model is further discussed.We evaluate our model by comparing simulations with experimental data from batteries subjected to stationary energy storage applications. The cells are commercial 18650-type NMC/Graphite cells with 2.6 Ah capacity. Different service cycles have different needs in terms of current and voltage, see examples in Figure 1. Capturing these behaviours with a physics-based model might pose different challenges and will further affect the degradation of the cells [2]. A wide range of models exist in literature to capture degradation mechanisms during battery operation [3]. To keep the computational and parameterization effort as low as possible, our methodology is not to include more physics, but instead update the parameters to the processes already included in the model [4]. We explore this strategy comparing the behaviour from different types of services, as well as batteries where the application changes, to see the model response and analyse the battery state of health, see Figure 2. Electrochemical techniques such as differential voltage analysis and electrochemical impedance spectroscopy is included to support our conclusions.Our results highlight the value of application considerations when designing battery models, rather than only focusing on physical extreme points. We present an alternative physics-based model with the ability to capture crucial degradation phenomena and validate it against operational data. We believe our findings can be of value for smarter battery operating strategies and a greater understanding of application dependant lithium-ion battery degradation.Figure 1. Some of the application duty cycles part of the experimental study. a) Current profile peak shaving b) Current profile frequency regulation c) Voltage response peak shaving d) Voltage response frequency regulation.Figure 2. Degradation trends from the experimental study. Purple cell initially performing PS following application change to FR_high cycling a) Capacity evolution of the cycled cells b) tortuosity parameter evolution obtained from model parameter fitting c) Measured impedance response during cell reference performance tests d) Calculated charge transfer resistance from measured impedance data.

Quantifying Covalency and Environmental Effects in RASSCF-Simulated O K-Edge XANES of Uranyl.

A RASSCF approach to simulate the O K-edge XANES spectra of uranyl is employed, utilizing three models that progressively improve the representation of the local crystal environment. Simulations successfully reproduce the observed three-peak profile of the experimental spectrum and confirm peak assignments made by Denning. The [UO2Cl4]2- model offers the best agreement with experiment, with peak positions (to within 1 eV) and relative peak separations accurately reproduced. Establishing a direct link between a specific electronic transition and peak intensity is complicated, as a large number of possible transitions can contribute to the overall peak profile. Furthermore, a relationship between oxygen character in the antibonding orbital and the strength of the transition breaks down when using a variety of orbital composition approaches at larger excitation energy. Covalency analysis of the U-O bond in both the ground- and excited-state reveals a dependence on the crystal environment. Orbital composition analysis reveals an underestimation of the uranium contribution to ground-state bonding orbitals when probing O K-edge core-excited states, regardless of the uranyl model employed. However, improving the environmental model provides core-excited state electronic structures that are better representative of that of the ground-state, validating their use in the determination of covalency and bonding.

Developing Analytical ion Exchange Chromatography Methods for Antibody Drug Conjugates Containing the Hydrolysis-Prone Succinimide-Thioether Conjugation Chemistry

Charge variants are one of the most important quality attributes for protein therapeutics, including antibody drug conjugates (ADCs). ADCs are conjugation products between monoclonal antibodies (mAbs) and highly potent payloads. After attaching a payload, the charge profile of a mAb can be modified due to the change in net charge or surface charge. In this study, we present a unique challenge of charge assay development that arises from a desirable engineering of ADCs that incorporates the hydrolysis-prone succinimide-thioether conjugation chemistry. This engineered hydrolysis at conjugation sites is usually not complete during conjugation process and continuously progressing during mild stress. This hydrolysis also creates a carboxylic functional group, which manifests as acidic peaks in the ADC charge profiles. As a result, ion exchange chromatograms become sensitive measurements of this hydrolysis, which often masks the charge profile change due to other important post-translational modifications. In this study, two approaches were explored to address this unique challenge: to remove the hydrolysis heterogeneity by incubating ADCs under high pH conditions to drive complete hydrolysis; and to analyze charge variants at the subunit level after IdeS digestion. Acceptable charge profiles and quantitative integration results were successfully obtained by both approaches.

Effect of Sb2S3 sacrificial layer thickness on structural, optical and electrical properties of CuSbS2 films and investigation of diode parameters of CuSbS2/CdS heterojunctions

The ternary copper chalcogenides CuSbS2 (CAS) is found to have appealing optical and photovoltaic properties to be used as absorber layer in thin film solar cells. However, the difficulty to grow good quality CuSbS2 layer of micrometer thickness by chemical bath deposition method holds a big challenge. In this work, we reported the effect of incorporating Sb2S3 sacrificial layer of different thickness on structural, optical and electrical properties of CAS films. The X-ray diffraction results and Raman spectroscopic analysis confirm the formation of single-phase orthorhombic crystal structure for CuSbS2. The increase of Sb content in CAS films with the increase in deposition time of Sb2S3 layer has been reflected in the change in relative intensity ratio of characteristic Raman peaks as well as in diffraction peak profiles. The magnitude of defect states in terms of Urbach energy is decreased drastically by increasing Sb percentage in the films. A clear improvement in electrical properties of CAS films is observed with the decrease in Cu/Sb ratio. The carrier density is increased by one order of magnitude from 1016 to 1017 cm−3 and hole mobility increases from 1.14 to 4.87 cm2/Vs. The impact of Sb concentration on Scottky diode parameters of CAS/CdS heterojunction was studied by using thermionic emission model. Both the ideality factor and series resistance are decreased with the increase in Sb content. The J-V measurements reveal that the integration of Sb2S3 sacrificial layer improves the PV parameters such as fill factor, open circuit voltage, photocurrent and efficiency. The overall improvement in diode parameters can be ascribed to decrease in defect states, better film quality, absorber layer thickness and improved stoichiometry of CAS films.

Effect of anion α-functionalization on the water affinity of thermo-responsive phosphonium acetate-derived ionic liquids

This study presents a facile method for assessing the effect of anion functional group substitution on the water affinity of phosphonium-acetate ionic liquids. By combining the same cation with three different α-substituted carboxylate anions, the effect of anion functional group substitution on the IL miscibility with water and hygroscopicity was experimentally evaluated and rationalized using COSMO-RS sigma profile analysis. Lower critical solution temperature (LCST) phase separation experiments and water vapor partial pressure measurements revealed that there is a stark α-substitution dependency on the affinity of water for acetate [AcO], pivalate [PivO], and trifluoroacetate [TFA] derived tributyl(octyl)phosphonium [P4448] ILs. It was found that the IL water affinities varied as: [P4448][AcO] > [P4448][PivO] > [P4448][TFA]. With the lowest water partial pressure and no LCST driven phase separation, [P4448][AcO] exhibited a high affinity for water. On the other hand, [P4448][PivO] and [P4448][TFA] exhibited LCST-driven phase separation and room temperature immiscibility, respectively, with higher water partial pressures, as a result of relatively weak water affinities. COSMO-RS sigma profile analysis revealed that the aliphatic carboxylate anions should incorporate apolar interactions commensurate with or greater than the polar hydrogen bond acceptor interactions for phase immiscibility of the corresponding IL with water. It was found that the relative magnitudes of apolar and polar interactions, assessed using the anion sigma profile peak intensity ratio (Ir), are directly correlated with the IL water affinity, and inversely correlated with the solution water activity coefficient. Therefore, it was concluded that Ir forms a quantitative link between the structural changes at the molecular level and the bulk water affinity exhibited by the ionic liquid as a whole.