Introduction Of Impurities Research Articles

Waxberry‐Shaped Ordered Mesoporous P‐TiO2−x Microspheres as High‐Performance Cathodes for Lithium–Sulfur Batteries

As a candidate for a new generation of inexpensive and high‐performance energy storage systems, lithium–sulfur (Li–S) batteries have attracted widespread research. However, the development and application of Li–S batteries are limited by severe polysulfide dissolution and slow reaction kinetics. Herein, a type of ordered mesoporous P‐TiO2−x microsphere with a waxberry‐like shape as the sulfur host material for Li–S batteries is put forward, which combines the radially arranged mesoporous structure with oxygen defects in the mesoporous framework. In addition, the introduction of phosphorus impurities greatly improves the conductivity of the sulfur electrode, enhances electron mobility, and promotes the interaction between the sulfur species and P‐TiO2−x microspheres. Finally, S/P‐TiO2−x cathodes have achieved a high capacity of 1174.9 mAh g−1 at 0.2C and stable cycling (the average capacity attenuation is only 0.086% per cycle at 1C after 600 cycles).

Numerical simulation on the impurity photovoltaic (IPV) effect in c-Si wafer-based dual-heterojunction solar cell

The impurity photovoltaic effect (IPV) with thallium (TI) impurity has theoretically been investigated in crystalline silicon (c-Si) wafer reigned dual-heterojunction (DH) solar cell that ensures an extended absorption of longer wavelength light with zinc selenide (ZnSe) window and aluminium antimonide (AlSb) back surface layers. The results imply that the incorporation of impurity enhances the photocurrent while the dual-heterojunction ensures the higher V OC of the proposed solar cell structure. The pristine Si (150 µm wafer) solar cell exhibits a power conversion efficiency (PCE) of 35.04% with J SC = 38.85 mA/cm 2 and V OC = 1.05 V, respectively. On the contrary, the introduction of Tl impurity within the bandgap of absorber enhances the PCE to 44.47%, with a J SC = 48.95 mA/cm 2 , V OC = 1.063 V and FF= 85.46%, respectively. This augmentations of the V OC and J SC and hence PCE is originated from the DH structure and longer wavelength light absorption due to impurity-assisted two-step photon upconversion phenomena in the solar cell. • IPV effect in an n + -p-p + Si DH solar cell with Tl impurity has been simulated. • ZnSe and AlSb have been used as window and BSF layers, respectively. • The optimized metal contacts Ti (cathode) and Ni (anode) has been established. • A maximum J SC of 48.95 mA/cm 2 and PCE= 44.47% with V OC = 1.063 V has been achieved. • n + - ZnSe /p- Si /p + - AlSb DH solar cell with Tl impurity shows potential in future.

Design of chemically modified bacteriorhodopsin films for information protection systems

The object of this study is the processes of interaction of fragments of purple membranes with certain chemicals, which affect the photochromic properties of bacteriorhodopsin films. This paper considers the possibility of modifying the properties of bacteriorhodopsin films by changing their chemical composition, which will make it possible to use such films to protect information. For this purpose, it has been determined which optical properties of bacteriorhodopsin are most important for its use in the field of information protection; films were made using various chemicals as impurities. It was shown that the introduction of impurities does not affect the absorption spectrum of bacteriorhodopsin, which indicates that it retains its properties. It has been established that impurity substances are evenly distributed in films. By studying the dynamics of photoinduced changes in films with different concentrations of chemical components, the effect of chemical modification on the photocycle of bacteriorhodopsin and the properties of film structures based on it was studied. Based on the results of experimental studies, it was found that by changing the chemical composition of films, it is possible to change the time of storage of the information recorded on them in the range from several to hundreds of seconds continuously. The sensitometric sensitivity of film structures also depends on the chemical composition and can vary in the range from 3.9·10–3 to 54·10–3 m2/J. At the same time, chemical modification is simpler from a technological point and cheaper from a financial point of view compared to other methods that make it possible to achieve similar results. The reported results suggest that chemically modified films based on bacteriorhodopsin have great potential for practical application in the field of information protection and access control

Cost analysis of implementing a vial-sharing strategy for chemotherapy drugs using intelligent dispensing robots in a tertiary Chinese hospital in Sichuan.

IntroductionChemotherapy drug wasting is a huge problem in oncology that not only results in excessive expenses on chemotherapy drugs but also increases the cost of disposing of chemotherapy waste and the risk of occupational exposure in the environment. The main objective of this study was to evaluate the potential for hospitals in China to employ a real-time vial-sharing strategy that can save drug costs.MethodThis study was conducted retrospectively at Pharmacy Intravenous Admixture Services (PIVAS), People's Hospital of Sichuan Province, China, from September to November 2021. Data on prescription drugs wasted were collected from the Hospital Information System (HIS). To assess the real-time vial-sharing strategy, we estimated drug wastage and drug waste costs using intelligent robots that dispense multiple prescriptions simultaneously.Results24 of the 46 wasted drugs were cost-saved. The vial-sharing strategy saved 186,067 mg of drugs, or ~59.08% of the total amount wasted, resulting in savings of 150,073.53 China Yuan (CNY), or 47.51% of the cost of the total waste.ConclusionOur investigation established that employing a real-time vial-sharing strategy using an intelligent robot to dispense multiple prescriptions simultaneously is cost-effective. Additionally, this approach presented no safety issue concerns, such as the introduction of impurities to sterile compounding via repeated interspersing or the incorrect registration of information during drug storage, often encountered with traditional vial-sharing strategies.

A DFT study of gas molecules adsorption on intrinsic and Cu-doped graphene gas nanosensors

In this study, first-principles calculations are performed to investigate the sensitivity of intrinsic graphene sheet (GS) and Cu-doped graphene sheet (Cu-GS) gas nanosensors for adsorbing CO, H2, and H2S gas molecules using QUANTUM ESPRESSO package. The density of states (DOS), net charge transfer, adsorption energy, partial density of states (PDOS), and the most stable adsorption configuration of these molecules on GS and Cu-GS are studied. The results show the weak physical adsorption of the three gas molecules on GS. The strength of interaction between the Cu-GS system and adsorbed gas molecules is higher due to the Cu doping. It is expected that the significant increase in charge transfer and adsorption energy leads to fundamental improvement in the electrical conductivity of the Cu-GS system. The results indicate that the introduction of Cu impurity can improve the gas sensing properties of graphene-based gas nanosensors. Therefore, Cu-GS is more appropriate for detecting gas molecules compared to pure GS. The results in this study are useful for developing the design of gas nanosensors.

Effects of Cobalt Doping on the Structural, Optical, and Electrical Properties of SnO2 Nanostructures Synthesized by SILAR Method

Undoped and cobalt (Co) doped tin oxide (SnO2) films were prepared onto glass slides via the successive ionic layer adsorption and reaction (SILAR). Variable characterization methods were applied to examine the effects of cobalt impurities on physical properties of SnO2 films. The performed characterization measurements were X-ray diffraction, Ultraviolet–visible spectrometer, Photoluminescence, and Raman. No peak ascribed to Co, SnO, or Sn was found in the XRD spectrum which may indicate the integration of cobalt in SnO2 crystal lattices. And the obtained XRD peaks may be related to the tetragonal rutile phase of pure SnO2. SEM images exposed that the Co dopant atoms affectedthe sample morphologies. The optical analyses showed that the transmittance and reflectance percentages dropped by the introduction of impurities to the SnO2 system as the absorbance values of doped SnO2 samples increased. Thus,a red shift (2.6–1.8 eV) occurred in the bandgapsas Co concentration changed in the films. The Raman spectra of pure SnO2 and Co:SnO2 samples exhibited major peaksaround 481 cm−1, 571 cm−1 and 602 cm−1. In photoluminescence spectrum, it was noted that the emission intensity can both increase or decrease due to the different cobalt doping ratios in the SnO2 nanostructures. Resistance measurements displayed that the resistivity increased with the increment of doping concentration. However, it was shown that the electrical conductivities could be increased after the heat treatment of glass substrates up to 500 oC, a common behavior of semiconductor materials.

PECVD-derived graphene saturable absorber mirror for 2.8 μm pulsed Er:ZBLAN fiber laser

Graphene has been emerging as an ideal mid-infrared saturable absorber (SA) due to its broadband absorption, ultrafast nonlinear optical response, high stability and thermal tolerance. However, the current routes (e.g. chemical vapor deposition and spin coating) for constructing graphene SAs are suffering from the limited flexibility in substrate choice and the introduction of impurities during the transfer process, resulting in poor film quality and unstable laser modulation. Here, we demonstrate a high-quality graphene SA mirror (GSAM) grown directly on calcium fluoride (CaF2) substrate by a low-temperature plasma enhanced chemical vapor deposition (PECVD) method for mid-infrared pulse modulation. The controllable growth of high-quality graphene film on the nickel-modified CaF2 substrate is realized by adjusting the growth time and hydrocarbon ratio during PECVD process. Consequently, the GSAM shows excellent nonlinear optical absorption with the modulation depth of 11.2%. By inserting the GSAM into the Er:ZBLAN fiber laser, a stable passive Q-switched (QS) operation can be achieved with an average output power of 142 mW and a pulse width of 300.2 ns. The slope efficiency of QS laser is up to 17.4% and the peak power is 7.76 W. Our strategy paves the way for developing high quality and modulation stability GSAM towards industrial applications of pulsed mid-infrared lasers.

In-Situ Doping B4C Nanoparticles in Mesophase Pitch for Preparing Carbon Fibers with High Thermal Conductivity by Boron Catalytic Graphitization.

The boron carbide (B4C) nanoparticles doping mesophase pitch (MP) was synthesized by the in-situ doping method with tetrahydrofuran solvent, and the corresponding MP−based carbon fibers (CFs) were successfully prepared through the melt−spinning, stabilization, carbonization and graphitization processes. The structural evolution and properties of boron−containing pitches and fibers in different processes were investigated for exploring the effect of B4C on mechanical, electrical and thermal properties of CFs. The results showed that the B4C was evenly dispersed in pitch fibers to provide active sites of oxygen, resulting in a homogeneous stabilization and ameliorating the split−ting microstructures of CFs. Moreover, the thermal conductivity of B1−MP−CF prepared with 1 wt.% B4C increased to 1051 W/m•K, which was much higher than that of B0−MP−CF prepared without B4C (659 W/m•K). While the tensile strength of B4C−doped CFs was lower than that of pristine CFs. In addition, a linear relationship equation between the graphite microcrystallite parameter (ID/IG) calculated from Raman spectra and the thermal conductivity (λ) calculated according to the electrical resistivity was found, which was beneficial to understand the thermal properties of CFs. Therefore, the doping B4C nanoparticles in MP did play a significant role in reducing the graphitization temperatures due to the boron catalytic graphitization but decreasing the mechanical properties due to the introduction of impurities.

Band alignment of monolayer MoS2/4H-SiC heterojunction via first-principles calculations and x-ray photoelectron spectroscopy

2D/3D heterostructures have received extensive attention due to their unique structures and outstanding properties. In this work, the structural and electronic properties of monolayer MoS2/4H-SiC(Si-face) heterojunctions are systematically investigated through density functional theory calculation and experimental analysis. The calculated results show that the monolayer MoS2/4H-SiC heterostructure is a van der Waals heterojunction because of low formation energy and shows a type-II band alignment with a valence band offset of 1.43 eV. Then the type-II band alignment of the MoS2/4H-SiC heterostructure is verified by x-ray photoelectron spectroscopy. However, there is a deviation of 0.44 eV in the valence band offset between the calculated results and the experimental data, which may be caused by the underestimation of the bandgap by the Perdew–Burke–Ernzerhof method and the introduction of impurities at the interface. Our experimental results reveal the type of band alignment and the combination of the MoS2/4H-SiC heterostructure interface, which is an effective way to understand and design photocatalysts and electronic devices.

First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

The effect of S/Se/Te-doped ZnO system on photocatalytic performance has been extensively studied. However, theoretical computational studies on S/Se/Te-doped ZnO systems containing O or Zn vacancies are lacking. Previous theoretical computational studies have also ignored the problem of unintentional introduction of H-interstitial impurities in the semiconductor fabrication process in a vacuum environment. In this paper, first-principle study is used to investigate S/Se/Te-doping and the vacancy (VO or VZn) and H gap coexistence on the photocatalytic properties of ZnO. The results showed that the Zn35SHiO35 system has the best hole life, strong activity, obvious red shift of absorption spectrum, and strong oxidation reaction. This has good theoretical reference value to be used as a photocatalyst for oxidative reaction to decompose water to produce H2.

Synthesis, characterization, and applications with the manifestation of antifungal activity and seed germination properties of nickel doped zinc oxide nano platform by biochemical contrivance

In the recent era, nanotechnology, a rapidly emerging field, has been explored as the most studied field worldwide. The goal of this study is to use neem leaves extract as an effective ‘reducing agent’ and ‘stabilizing agent’ in the green synthesis of bio-medically important Zn1-XNiXO (X = 0.00, 0.04, 0.08, 0.12) nanoparticles. The molar concentrations of nickel nitrate and zinc nitrate are varied to produce nickel-doped ZnO nanoparticles. Color change is the first indicator of nanoparticle formation during this biosynthesis. The hexagonal wurtzite structure with good crystallinity is confirmed by X-ray diffraction. FTIR analysis reveals the fact that the Zn–O stretching vibration shifts with the introduction of impurities into the ZnO matrix. UV–Vis spectra show the typical surface plasma resonance around 370 nm and the hydrodynamic diameter is larger than the size calculated from the XRD value, according to DLS. The main finding of this study is that Ni0.12Zn0.88O has a strong antifungal activity against and a significant growth rate after treating wheat seeds with biologically synthesized Ni0.12Zn0.88O nanoparticles.

A Facile Method for Fabricating a Monolithic Mullite Fiber-Reinforced Alumina Aerogel with Excellent Mechanical and Thermal Properties.

Alumina aerogels are considered to have good application prospects in the high-temperature field. In this study, monolithic mullite fiber-reinforced alumina aerogels with excellent mechanical and thermal properties were synthesized via a facile method without the use of any chelating agents. This method successfully avoids the introduction of impurities during the use of catalysts and chelating agents while greatly reducing gelation time, and thus helps mullite fibers to uniformly disperse in the sol. The compressive stress at 80% strain of the obtained mullite fiber-reinforced alumina aerogels was as high as 16.04 MPa—426% higher than that of the alumina aerogel without the addition of mullite fibers. Regarding thermal properties, the shrinkage of the mullite fiber-reinforced alumina aerogels (AM) samples was less than 1% after heat treatment at 1300 °C for 2 h. Furthermore, the rear-surface temperature of the AM samples burned by a butane blow torch was only 68 °C. These outstanding properties make AM samples promising for application in thermal insulation materials in high-temperature fields such as aerospace and industrial thermal protection in the future.

Transport phenomena in copper doped cadmium telluride: calculation from the first principles

In the presented work, the method of determining the energy spectrum, the wave function of the heavy hole and the crystal potential in CdTe at an arbitrarily given temperature is considered. Using this approach within the framework of the supercell method the temperature dependences of the ionization energies of various types of defects caused by the introduction of copper impurity in cadmium telluride are calculated. Also the proposed method makes it possible to define the temperature dependence of the optical and acoustic deformation potentials, as well as the temperature dependence of the scattering parameters of heavy holes on ionized impurities, polar optical, piezooptical and piezoacoustic phonons. Within the framework of short-range scattering models, the temperature dependences of the heavy hole mobility and Hall factor are considered.

Ab Initio Study on Dopant Relaxation Mechanism in Ti and Ce Cationically Substituted in Wurtzite Gallium Nitride.

The changes in properties of materials upon introduction of impurities is well documented but less is known about the location of foreign atoms in different hosts. This study is carried out with the motivation to explore dopant location in hexagonal GaN using density functional theory based calculations. The dopant site location of the individual dopants Ti, Ce, and Ti-Ce codoped wurtzite GaN was investigated by placing the dopants at cationic lattice sites as well as off-cationic sites along the c-axis. The geometry optimization relaxed individual dopants on cationic Ga sites but in the case of codoping Ce settled at site 7.8% away along and Ti adjusted itself at site 14% away along from regular cationic sites. The analysis of the results indicates that optimized geometry is sensitive to the starting position of the dopants. The magnetic exchange interactions between Ti and Ce ions are responsible for their structural relaxation in the matrix.

Control of NV, SiV and GeV centers formation in single crystal diamond needles

Single-crystal diamond needles in the form of micrometer-scale sharp pyramids were produced using a combination of chemical vapor deposition and thermal oxidation processes. These diamond needles with atomic-sized fluorescent defects (color centers) attract great interest for practical applications as a platform for creation of optical quantum sensing probes and optical quantum communication elements. Particular color centers localization providing suitable luminescence characteristics is required for these applications. Here we report about formation of nitrogen-vacancy (NV), silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in the single-crystal diamond needles during direct current discharge plasma enhanced chemical vapor deposition (PE CVD). Luminescent characteristics of the needles were observed by confocal photoluminescence mapping. Analysis of experimental results allows us proposing possible mechanisms of impurities introduction into the crystal lattice during needles growth. These mechanisms include gas decomposition and etching of substrate material during CVD. The proposed mechanisms were approved by realization of CVD process protocols resulting in controllable formation of NV, SiV and GeV centers in single-crystal diamond needles including formation of thin NV- and SiV- enriched layers by tuning deposition process parameters. The proposed experimental approaches in combination with revealed mechanisms for introduction of favorable impurities make single-crystal diamond needles promising candidates for scanning quantum sensing, quantum communication and hyperpolarization experiments.

Effects of Different Point Defects on the Electronic Properties of III–V Al0.5Ga0.5N Photocathode Nanowires

AlxGa1−xN nanowires are the key materials for next-generation ultraviolet (UV) detectors. However, such devices have a low quantum efficiency caused by the introduction of defects and impurities throughout the preparation process of nanowires. Herein, the effects of different interstitial defects and vacancy defects on the electronic structure of Al0.5Ga0.5N nanowires are investigated using density functional theory calculations. Our results successfully discovered that only the formation of an N interstitial defect is thermally stable. In addition, the introduction of different defects makes the different nanowires exhibit n-type or p-type characteristics. Additionally, different defects lead to a decrease in the conduction band minimum in band structures, which is the major cause for the decrease in work function and increase in electron affinity of Al0.5Ga0.5N nanowires. What is more, the calculation of the partial density of states also proved that the interstitial defects contribute to a re-hybridization of local electron orbitals and then cause more significant movement of the electron density. Our investigations provide theoretical guidance for the pursuit of higher-quantum-efficiency ultraviolet (UV) detectors.

First-principles DFT insights into the mechanisms of CO2 reduction to CO on Fe (100)-Ni bimetals

Iron and nickel are known active sites in the enzyme carbon monoxide dehydrogenases which catalyzes CO2 to CO reversibly. The presence of nickel impurities in the earth abundant iron surface could provide a more efficient catalyst for CO2 degradation into CO, which is a feedstock for hydrocarbon fuel production. In the present study, we have employed spin-polarized dispersion-corrected density functional theory calculations within the generalized gradient approximation to elucidate the active sites on Fe (100)-Ni bimetals. We sort to ascertain the mechanism of CO2 dissociation to carbon monoxide on Ni deposited and alloyed surfaces at 0.25, 0.50 and 1 monolayer (ML) impurity concentrations. CO2 and (CO + O) bind exothermically i.e., − 0.87 eV and − 1.51 eV respectively to the bare Fe (100) surface with a decomposition barrier of 0.53 eV. The presence of nickel generally lowers the amount of charge transferred to CO2 moiety. Generally, the binding strengths of CO2 were reduced on the modified surfaces and the extent of its activation was lowered. The barriers for CO2 dissociation increased mainly upon introduction of Ni impurities which is undesired. However, the 0.5 ML deposited (FeNi0.5(A)) surface is promising for CO2 decomposition, providing a lower energy barrier (of 0.32 eV) than the pristine Fe (100) surface. This active 1-dimensional defective FeNi0.5(A) surface provides a stepped surface and Ni–Ni bridge binding site for CO2 on Fe (100). Ni–Ni bridge site on Fe (100) is more effective for both CO2 binding or sequestration and dissociation compared to the stepped surface providing the Fe–Ni bridge binding site.

Highly Transparent, Flexible, and Hydrophobic Polytetrafluoroethylene Thin Film Passivation for ITO/AgPdCu/ITO Multilayer Electrodes

AbstractTransparent and flexible polytetrafluoroethylene (PTFE) thin film passivation for ITO/AgPdCu (APC)/ITO (IAI) electrodes is developed to prevent severe degradation and maintain the reliable performance of the flexible IAI electrodes. Also, oxygen ion beam treatment (IBT) on the surface of the IAI electrode improves the adhesion between the top ITO and PTFE passivation layer, as well as the performance of the passivation layer. The IAI electrode with PTFE passivation exhibits constant sheet resistance, transmittance, and flexibility, even after the 85 °C and 85% RH test. However, the bare IAI electrode shows a significant increase in sheet resistance and a decrease in transmittance and flexibility, owing to the incorporation of moisture and impurities into the IAI layer, and agglomeration of the APC layer. To demonstrate the feasibility of PTFE passivation, the performance of flexible and transparent thin film heaters (TFHs) with the bare IAI and PTEF/IAI samples are compared. The better stability and reliability of the PTFE/IAI‐based TFHs than the bare IAI‐based TFHs indicate that the PTFE film effectively prevents the introduction of moisture and impurities. The performance of the TFH with PTFE/IAI electrode implies that sputtered PTFE film is a promising transparent and flexible thin film passivation for high‐quality oxide‐metal‐oxide multilayer electrodes.

Para-hexaphenylene (p-6P) nanofibers grown on a silver surface for polarization-insensitive surface plasmon polariton excitation

Surface plasmon polariton excitation was demonstrated by fluorescent light from organic para-hexaphenylene (p-6P) nanofibers grown directly on a silver thin film surface. We show results of both photoluminescence lifetime measurements and angle-resolved leakage radiation spectroscopy in the excitation range 420–620 nm, which corresponds to the material photoluminescence band. The optical characteristics of randomly oriented p-6P nanofibers assembled directly on the metal surface are remarkably comparable to those of fibers grown on crystalline substrate surfaces. In addition, compared to mica-transferred fibers, the photoluminescence lifetime is longer. More importantly, they show polarization-insensitive plasmonic activity and are entirely consistent with theoretical predictions. Both analytical and numerical finite-difference time-domain simulations support the experimental data. Our findings open a new avenue for incorporating organic nanofibers into optoelectronic applications by directly depositing the p-6P material onto selected substrates. This direct deposition significantly reduces the deformation of the fiber structure and the impurity introduction, usually implied by the transfer process.

Simultaneous separation of Fe & Al and extraction of Fe from waste coal fly ash: Altering the charge sequence of ions by electrolysis.

A significant amount of coal fly ash is generated and this type of waste material causes severe environmental hazards. Metal (Al and Fe) extraction from coal fly ash is beneficial to the resource utilization of waste coal fly ash. However, the coexistence of Al and Fe in coal fly ash means that the separation of Al and Fe is required, which is a key and difficult step to prepare high value-added products from coal fly ash. This work presents a novel electrolysis method to alter the charge sequence of Al3+, Fe3+, and H2O, leading to a process different from their natural tendency for simultaneous separation of Fe3+ and Al3+, and extraction of Fe. The single iron removal efficiency was 43.48%, and the aluminum extraction efficiency was <0.30% under optimal conditions. The iron product had a purity of 98.3wt% Fe, 0.45wt% Al, and 0.18wt% S. This process occurs without chemical additions and expensive membranes, avoiding impurity introduction, slag generation, and membrane limitations. Fe(s), H2(g), Al2(SO4)3(aq), and O2(g) are the main products during the electrolysis. Flake Fe is selectively produced instead of colloidal Fe(OH)3. Fe is a magnetic substance and is easier to remove from the solution by magnets than colloidal Fe(OH)3. H2 is a green fuel. Wastewater (Al2(SO4)3(aq)) can be directly used to further extract alumina. Therefore, this study provides an alternative method of zero pollution discharge for simultaneous separation of Fe3+ and Al3+, and extraction of Fe from coal fly ash leachate.