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Efficient and air‐stable molecular dopants are critical for optimizing the performance of thermoelectric devices. Despite significant advancements in developing p‐dopants for organic semiconductors, the quest for efficient and air‐stable n‐dopants remains challenging. Here, viologen‐tetraarylborate (VT) is introduced as a promising n‐dopant for thermoelectric applications, demonstrating its remarkable photo‐activation efficiency. After just 1 min of light exposure, a maximum power factor of 8.6 µW m−1 K−2, with a conductivity of 0.86 S cm−1 and a Seebeck coefficient of −346 µV K−1, is achieved for the VT doped PNDI2TEG‐2Tz film. Furthermore, VT exhibits excellent air stability, simplifying the device preparation process by allowing films to be prepared in ambient conditions. Additionally, the unique doping mechanism imparts good air stability to the stock solution of VT and the conjugated polymer, ensuring that the storage time of the stock solution does not affect thermoelectric performance. This innovative approach not only highlights the potential of VT as an efficient n‐dopant but also paves the way for developing novel air‐stable dopants and advancing doping methodologies in thermoelectric material research. [ABSTRACT FROM AUTHOR]

The metal doping is an effective strategy to adjust catalytic performance for indium oxide catalyst in CO2 hydrogenation. In current work, a series dopant, Co, Fe, Ni, Pd, Pt, Rh, and Ru, are selected and examined in CO2 hydrogenation to formic acid by DFT based microkinetic simulation. It is found that substitutional doping is local effect, which mainly promotes the reactivity of adjacent oxygen atoms. The calculations of both CO2 adsorption and hydrogen molecule dissociation certify the positive effects induced by doping, and the adsorption energy of CO2 has a linear relation with the transferred charges for all investigated catalysts which helps to explain the C─O bond activation mechanism. Two pathways, formate and carboxyl, are investigated under same footing. It is noted that doping significantly reduces the hydrogenation barriers on two pathways compared with undoped surfaces. Moreover, the calculated TOF of formic acid formation is greatly increased on doped surfaces and Pt, Pd, and Ru are identified as the most active dopants. In the end, it is concluded that reaction obeys carboxyl mechanism and a valid descriptor of trans‐HCOOH* and H* formation energy is proposed for the screening of effective dopants. [ABSTRACT FROM AUTHOR]

Doping divalent metal cations into Ga2O3 films plays a key role in adjusting the conductive behavior of the film. N-type high-resistivity β-Ga2O3:Mg films were prepared using electron beam evaporation and subsequent postannealing processing. Various characterization methods (X-ray diffraction, X-ray photoelectron spectroscopy, photoluminescence, etc.) revealed that the Mg content plays an important role in affecting the film quality. Specifically, when the Mg content in the film is 3.6%, the S2 film's resistivity, carrier content, and carrier mobility are 59655.5 Ω·cm, 1.95 × 1014 cm3/C, and 0.53682 cm2/Vs. Also, the film exhibits a smoother surface, more refined grains, and higher self-trapped exciton emission efficiency. The Mg cation mainly substitutes the Ga+ cation at a tetrahedral site, acting as a trap for self-trapped holes. [ABSTRACT FROM AUTHOR]

Lithium tetraborate (Li2B4O7) was synthesized using the precipitation-aided high-temperature solid state technique followed by heating at various sintering temperatures. Then, Li2B4O7 was doped with Mn using several concentrations to find the optimum composition. Manganese-doped lithium tetraborate (Li2B4O7: Mn) was characterized using XRD, SEM, and TL techniques. Li2B4O7: Mn was irradiated using Sr-90 at several irradiation doses to investigate how the material responded to the β radiation. Based on this experiment, the TL dose response is linear for the absorbed dose from 10 to 30 mGy. Such a feature makes this synthesized material a promising material for dosimetry applications. [ABSTRACT FROM AUTHOR]

Organic materials have found widespread applications but require doping to overcome their intrinsically low carrier concentration. Doping injects free carriers into the polymer, moving the position of the Fermi level, and creates coulombic traps, changing the shape of the electronic density of states (DOS). We develop equations to explicitly map the DOS parameters to the Seebeck vs conductivity relationship. At low carrier concentrations, this relationship is a universal slope - k B / q , while at higher carrier concentrations, the slope becomes dependent on the shape of the DOS. We conclude that, at high doping, a heavy-tailed DOS leads to higher thermoelectric power factors. [ABSTRACT FROM AUTHOR]

Non-equilibrium Green's function (NEGF) and density functional theory (DFT) calculations are used to explore the impact of doping on the electron transport properties in a single tetracene molecule linked to gold electrodes using isocyanide anchoring groups. Boron (B) and Nitrogen (N) atoms are used for doping and co-doping (BN) of the carbon atoms placed at the edge of the tetracene molecule. It was found that the chemical doping of tetracene molecules mainly impacts the rectification trends compared to non-doped molecules. Our findings indicate that B doping significantly improves the rectification ratio compared to other dopants because of a greater difference between the current values under positive and negative biases as a result of asymmetric I-V characteristics. These inferences have also been assessed in terms of MPSH and transmission spectra. In addition, novel characteristic of negative differential resistance (NDR) is attained in single dopant molecular junctions. [ABSTRACT FROM AUTHOR]

Recently, the challenges pertaining to the recycling of metal-based electrode materials and the resulting environmental pollution have impeded the advancement of battery technology. Consequently, biomass-derived carbon materials, distinguished by their eco-friendliness and consistent performance, stand as a pivotal solution to this predicament. Researchers have made significant strides in the integration of porous carbon materials derived from biomass into battery systems. Nevertheless, these materials face issues such as limited efficiency, modest yields, and a complex fabrication process. This paper endeavors to summarize the recent advancements in the utilization of biomass-derived carbon materials within the realm of batteries, offering a comprehensive examination of their battery performance from three distinct perspectives: synthesis, structure, and application. We posit that composite materials composed of biomass-derived carbon align with the trajectory of future development and present extensive potential for application. Ultimately, we will expound upon our profound outlook regarding the furtherance of biomass-derived carbon materials.

Doping–dedoping chemistry lays the cornerstone for converting heteroatom dopants into intrinsic defects as the emerging active sites of carbon catalysts, but the defect content is yet hindered by inadequate doping efficiencies. Comprehending crucial factors behind the doping of pristine carbon and their correlation to the catalytic properties of dedoped carbon is thus of high significance. Here, the overlooked impact of native defects in pristine carbon on dopant‐mediated defect engineering of carbon catalysts is explicitly unveiled. Intact fullerene (C60), C60‐derived carbon, and carbon black in distinct pentagon/edge defect states are employed as respective precursors to undergo a nitrogen doping–dedoping treatment. Theoretical and experimental evidence consistently indicates that native pentagons change the preferred N doping site from the edge to the basal plane, leading to a substantially higher doping level. Importantly, in addition to pentagons from the removal of zigzag‐edged pyridinic N, N dopants in in‐plane pentagons are more easily dedoped than those in hexagons, generating even more pentagons in a new pentagon–heptagon–pentagon structure as oxygen reduction active sites. The optimized defect‐rich carbon gives an outstanding half‐wave potential of 0.834 V (0.846 V for Pt/C) via the four‐electron pathway, excellent long‐term durability, and prospective applicability in zinc–air batteries. [ABSTRACT FROM AUTHOR]

The effect of doublet state metalloradical complex in a solar cell inside the common active layer poly(3-hexylthiophene)/[6,6]-phenyl-C61-butyric acid methyl ester (P3HT/PC60BM) is explored. In this work, it is demonstrated that the role of the bis-[1,3-bis-(2,6-diisopropylphenyl)-4,5-dichloroimidazol-2-ylidene]palladium(I) hexafluoridophosphate dopant, [Pd(IPrCl)2][PF6], is crucial because the presence of a stable unpaired electron in the molecule significantly improves the optoelectronic performance of the device. We f the optimal concentration of this molecule in the active layer and demonstrate that the presence of this additive in the active layer helps to significantly improve the morphology of the device. The improvements in optoelectronic and morphological parameters are associated with a remarkable increase in photocurrent generation due to more favorable mechanisms of charge separation at the donor/acceptor (D/A) interfaces of the active layer and reduced recombinations. Moreover, the presence of this additive improves the stability of the unencapsulated solar cell against photochemical degradation produced by sunlight. [ABSTRACT FROM AUTHOR]

Conductive polymers (CPs) are widely studied for their ability to influence a myriad of tissue systems. While their mixed ionic/electronic conductivity is commonly considered the primary driver of these benefits, the mechanisms by which CPs influence cell fate remain unclear. In this study, CP‐biomaterial interactions are investigated using collagen, due to its widespread prevalence throughout the body and in tissue engineering constructs. Collagen is functionalized with both electrostatically and covalently bound derivatives of the CP poly(3,4‐ethylenedioxythiophene) (PEDOT) doped via backbone‐tethered sulfonate groups, which enable high solubility and loading to the collagen biomatrix. Intrinsically doped scaffolds are compared to those incorporated with a commercially available PEDOT formulation, which is complexed with polyanionic polystyrene sulfonate (PSS). Low loadings of intrinsically doped PEDOT do not increase substrate conductivity compared to collagen alone, enabling separate investigation into CP loading and conductivity. Interestingly, higher PEDOT loading bolsters human mesenchymal stromal (hMSC) cell gene expression of Oct‐4 and NANOG, which are key transcription factors regulating cell stemness. Conductive collagen composites with commercial PEDOT:PSS do not significantly affect the expression of these transcription factors in hMSCs. Furthermore, it is demonstrated that PEDOT regulates cellular fate independently from physical changes to the material but directly to the loading of the polymer. [ABSTRACT FROM AUTHOR]

Single stabilizer-doped ZrO 2 has drawbacks such as inferior mechanical properties and thermal stability, making it difficult to obtain ZrO 2 ceramics with good density and high crystallinity. Thus, it is expected that ZrO 2 is doped and modified by two or more stabilizers. In this paper, the Sc 2 O 3 –Y 2 O 3 –ZrO 2 nanocomposite ceramic powders were prepared using ZrOCl 2 ⋅8H 2 O, ScCl 3 ⋅6H 2 O, and YCl 3 ⋅6H 2 O as raw materials and polyvinylpyrrolidone as dispersant. They calcined at diverse temperaturesby the pressureless sintering-assisted co-precipitation method after being pressed into disc shape. Sc 2 O 3 and Y 2 O 3 were added as ZrO 2 stabilizers to ameliorate the lack of insufficient mechanical properties and high-temperature stability of ZrO 2 ceramics caused by single doping. To study the stability of the phases at high temperatures, the specimens were characterized by TG-DTG, XRD, Raman, SEM, FT-IR, etc. The effects of different pH valuesand different calcination temperatures on the Sc 2 O 3 –Y 2 O 3 –ZrO 2 nanocomposite ceramics were investigated. It was demonstrated that ternary doping has very excellent phase stability. After calcination no monoclinic phase appeared, and the precursor samples were transformed from amorphous to a large amount of tetragonal phases and a few cubic phases. The samples at pH = 10 and calcination temperature of 1000 °C showed the best stabilization, the most uniform grain development, the best crystallinity, the most regular morphology, the highest tetragonal phase content of 89.2 %, the stabilization rate of 94.58 %, and the highest relative density of 98.75 %. The results show that this nanocrystalline powder can be used to prepare high-density nanoceramics. Furthermore, the activation energy for grain growth of Sc 2 O 3 –Y 2 O 3 –ZrO 2 nanocomposite ceramics was calculated as 13.87 kJ/mol. This paper provides a theoretical and experimental research basis for the controlled synthesis of Sc 2 O 3 –Y 2 O 3 –ZrO 2 nanocomposite ceramics using a pressureless sintering-assisted co-precipitation method. [ABSTRACT FROM AUTHOR]

Novel CoZnO2 and SnO2 doped CoZnO2 nanocomposites (NCs) were synthesized by the co‐precipitation method successfully and analyzed using UV‐Vis, FT‐IR, XRD and SEM analysis etc. The UV‐Vis studies confirmed the absorption values of CoZnO2 and SnO2 doped CoZnO2 at 359 and 365 nm respectively and the obtained FT‐IR peaks at 569 and 538 cm−1 revealed the presence of metal‐oxygen bonds successfully. The crystalline size was found to be 21.46 and 40.35 nm. In SEM analysis, CoZnO2 showed the densified un‐uniform particles whereas SnO2 doped CoZnO2 NCs seemed to be bunch of particles combined together. The synthesized NCs have proved the photocatalytic property by confirming the degradation efficiency of 72.22 and 82.22 % against methylene blue (MB) under sunlight irradiation as natural source at the time interval of 120 mins. It is revealed by the enhancement in the reduction of 4‐nitrophenol by changing the parameters and the efficiency percentage of 89.46 and 94.52 % at 18 and 16 mins respectively. The adsorption study was carried out by changing different concentrations of targeted pesticide like glyphosate and the percentage (%) efficiency was calculated to be 90.90, 83.53, 78.49 %, and 91.02, 88.23, 80.64 % for CoZnO2 and SnO2 doped CoZnO2 effectively. The high inhibition against DPPH was found to be 42.7 and 53.7 % at 500 μg mL−1 and the maximum zone of inhibition was found to be 22 mm against to 240 μg mL−1 of E. coli. Therefore, the current study proposed that the CoZnO2 and SnO2 doped CoZnO2 have good capability for bio‐chemical catalytic applications. [ABSTRACT FROM AUTHOR]

We successfully synthesized a bifunctional alkaline catalyst (Co@CTS-1), on the one hand, which demonstrates exceptional catalytic performance in the aerobic oxidation of alkenes, particularly in the epoxidation of styrene, in the absence of both an initiator and a co-reducing agent, achieving a conversion rate of 74.94%, a selectivity of 71.84% for styrene oxide; on the other hand, the catalyst maintained its high activity throughout a cyclic reaction run lasting up to 2500 min, demonstrating exceptional stability in the epoxidation of styrene. The Co@CTS-1 catalyst utilizes TS-1 as the carrier, and it is modified with cobalt and cerium elements. Through the embedding of cobalt elements within the TS-1 cage, the catalyst gains the ability to activate O2, and by inserting cerium elements into the atomic positions of silicon, the conversion rate is further enhanced. This encapsulated structure stabilizes cobalt nanoparticles, overcoming the short lifespan issues caused by sintering and leaching in conventional supported catalysts. This work provides practical clues for the development and application of novel catalysts, and will inspire the advancement of olefin air epoxidation. [ABSTRACT FROM AUTHOR]

This study examines the effects of Mn2+ doping on the microstructure, morphology, and thermoresistive properties of the Znx-1MnxO system (x = 0.8, 0.15 mol), synthesized via a combustion reaction. After uniaxial pressing (191 MPa) and sintering (1373 K), the samples exhibited NTC thermistor characteristics without a second phase. The decrease in the energy gap to 2.9 eV (Mn08) and 2.69 eV (Mn15), along with average particle sizes of 8.79 µm and 2.91 µm, respectively. The parameters α, β, A, B, C, and SF highlight the influence of Mn2+ doping on the properties of these materials, with potential applications in NTC thermistor devices. [ABSTRACT FROM AUTHOR]

Ti, V, Cr, Mn, Co, and Cu, have been investigated as a third dopant in NiFe sulfide for enhanced oxygen evolution reaction (OER)/oxygen reduction reaction (ORR). The effects of dopant on surface electronic structure, conductivity, and thermodynamic barrier of reaction are addressed and discussed. For the OER, X‐ray photoelectron spectroscopy analysis shows that electron transferring from the Ni to the dopants enhances the catalytic performance of the sulfide. Cu doped NiFe sulfide exhibits the best OER performance. For the ORR, density functional theory calculation indicates that Ti, V, Mn, Co, and Cu upshift the d‐band center (ɛd), while Cr downshifts the ɛd. Among the dopants, V leads to optimized electronic structure modification, giving optimized adsorption energy of *O on the Ni, the lowest rate determining step ΔG1, and the best ORR activity. By considering E10‐E1/2 together with the maximum current density of the OER and limited diffusion current density of the ORR, NiFeVS exhibits the best OER/ORR bifunctionality. The performance of NiFeVS as a cathodic catalyst has also been evaluated in a zinc air battery, demonstrating a specific capacity of 698 mAh g−1, maximum power density of 190 mW cm−2, and a superior cycle stability of 2400 cycles (400 h). [ABSTRACT FROM AUTHOR]

The electrolytic water of oxygen evolution reaction is a four-electron transport process, which results in a slow kinetic process coupled with a high oxygen evolution reaction application potential; therefore, the catalysts have become an urgent bottleneck in the research of hydrolysis reactions. Research on the oxygen evolution reaction is booming with various materials such as noble metals and transition metals. Because of their intrinsically excellent charge transport properties and cost-effective features, transition metal sulfides have attracted much investigation. Herein, we combined the synergistic catalysis of transition metals with the modification of trace noble metal atoms to design and synthesize gold-doped cobalt–nickel sulfide nanosheets (Au-CoNiSx NSs) for oxygen evolution reaction. The cobalt–nickel ratio of electrodeposition and the doping of Au on the millimolar scale were studied. The doping of Au atoms promoted the deposition of sulfur elements and led to the formation of more compact nanostructures, thereby improving the OER performance. The optimal electrochemical performance was obtained with Co/Ni = 3:1 and Au addition of 0.5 mmol/L, with an overpotential of 305.9 mV (vs RHE) at a current density of 10 mA/cm2 and a Tafel slope of 60.98 mV/dec. In the chronopotentiometry measurement, there was no significant difference in electrochemical performance within 12 h, indicating that the nanomaterial has good catalytic stability. [ABSTRACT FROM AUTHOR]

The present work involves in the synthesis and characterization of pristine and "Mg" associated WO3.H2O nano powders by a high yield irradiation technique using microwaves. The diffraction patterns present phased orthorhombic phase and retained even after annealing process. Clear evidence noticed for pure and doped samples in morphological behavior of the samples. The change in optical properties in terms of energy values revealed the contribution of dopants with the evident at 360 nm wavelength blue shift. The obtained magnetic behavior on the annealed samples revealed the transition offer magnetic state to diamagnetic state may be investigated for super conducting applications. [ABSTRACT FROM AUTHOR]

In important applications, thermoelectric technology has been widely applied for precise temperature control in intelligent electronics. This work synthesized and characterized low-content copper-doped SnSe thermoelectric catalysts using an easy and effective hydrothermal method. It was discovered that doping increased the crystal plane spacing of SnSe, increased the carrier concentration, and improved the thermoelectric properties. The best degradation was attained at x = 0.0025. The thermoelectric degradation performance of low-dose copper-doped tin selenide Sn1−xCuxSe (x = 0, 0.0005, 0.001, 0.0015, 0.002, 0.0025, 0.003), for the degradation of methylene blue from organic wastewater at 75 °C, was examined. Our research indicates that by using this approach, we can create more high-performance catalysts. [ABSTRACT FROM AUTHOR]

Abstract Conductive polymers (CPs) are widely studied for their ability to influence a myriad of tissue systems. While their mixed ionic/electronic conductivity is commonly considered the primary driver of these benefits, the mechanisms by which CPs influence cell fate remain unclear. In this study, CP‐biomaterial interactions are investigated using collagen, due to its widespread prevalence throughout the body and in tissue engineering constructs. Collagen is functionalized with both electrostatically and covalently bound derivatives of the CP poly(3,4‐ethylenedioxythiophene) (PEDOT) doped via backbone‐tethered sulfonate groups, which enable high solubility and loading to the collagen biomatrix. Intrinsically doped scaffolds are compared to those incorporated with a commercially available PEDOT formulation, which is complexed with polyanionic polystyrene sulfonate (PSS). Low loadings of intrinsically doped PEDOT do not increase substrate conductivity compared to collagen alone, enabling separate investigation into CP loading and conductivity. Interestingly, higher PEDOT loading bolsters human mesenchymal stromal (hMSC) cell gene expression of Oct‐4 and NANOG, which are key transcription factors regulating cell stemness. Conductive collagen composites with commercial PEDOT:PSS do not significantly affect the expression of these transcription factors in hMSCs. Furthermore, it is demonstrated that PEDOT regulates cellular fate independently from physical changes to the material but directly to the loading of the polymer.

Doping divalent metal cations into Ga2O3 films plays a key role in adjusting the conductive behavior of the film. N-type high-resistivity β-Ga2O3:Mg films were prepared using electron beam evaporation and subsequent postannealing processing. Various characterization methods (X-ray diffraction, X-ray photoelectron spectroscopy, photoluminescence, etc.) revealed that the Mg content plays an important role in affecting the film quality. Specifically, when the Mg content in the film is 3.6%, the S2 film’s resistivity, carrier content, and carrier mobility are 59655.5 Ω·cm, 1.95 × 1014 cm3/C, and 0.53682 cm2/Vs. Also, the film exhibits a smoother surface, more refined grains, and higher self-trapped exciton emission efficiency. The Mg cation mainly substitutes the Ga+ cation at a tetrahedral site, acting as a trap for self-trapped holes.

The conversion of CO 2 into synthetic natural gas via methanation reaction has been gaining more attention. The development of active and stable catalysts at relatively low reaction temperatures is a critical issue to be addressed. Highly porous metal-organic framework (MOF) material, ZIF-67 doped with 1–12 wt% of nickel, was prepared via the wet-impregnation method. The catalytic test was started with in situ reductions of 0.05 g of catalyst. The reaction was performed at the temperature range of 200–400 °C, with a flow rate of 108,000 mL g−1 h−1 using a feed gas mixture (CO 2 :H 2 :N 2) in a 1:4:5 ratio. Physicochemical characterisation showed that a highly porous and uniformly dispersed Ni-added ZIF-67-based catalyst was obtained and exhibited excellent catalytic activity in CO 2 conversion. Preliminary catalytic testing showed that the 8 wt% ZIF-67 catalyst was very active in methanation reactions, with CO 2 conversion of ∼56 % and CH 4 selectivity of ∼96 % at 300 °C. Furthermore, the catalyst was very stable and maintained high catalytic activity (conversion ∼53 %, selectivity ∼94 %) without any sign of deactivation for 500 h of methanation reaction. Hence, the MOF-based Ni/ZIF-67 catalyst showed excellent potential to be explored as an effective methanation catalyst, and further investigation of the reaction parameters could lead to exceptional catalytic performance. [Display omitted] • The ZIF-67 confinement effect restricts active particle agglomeration and mobility. • Stable catalytic activity up to 500 h is achieved without any sign of deactivation. • The catalyst achieved a moderate CO 2 conversion of 53 % with CH 4 selectivity of 92 %. • Excellent catalytic performance was observed under a GHSV value of 108,000 mL g−1 h−1. [ABSTRACT FROM AUTHOR]

The design of polymeric semiconductors exhibiting high electrical conductivity (σ) and thermoelectric power factor (PF) will be vital for flexible large‐area electronics. In this work, four polymers based on diketopyrrolopyrrole (DPP), 2,3‐dihydrothieno[3,4‐b][1,4]dioxine (EDOT), thieno[3,2‐b]thiophene (TT), and 3, 3′‐bis (2‐(2‐(2‐methoxyethoxy) ethoxy) ethoxy)‐2, 2′‐bithiophene (MEET) are investigated as side‐chains, with the MEET polymers newly synthesized for this study. These polymers are systematically doped with tetrafluorotetracyanoquinodimethane (F4TCNQ), CF3SO3H, and the synthesized dopant Cp(CN)3‐(COOMe)3, differing in geometry and electron affinity. The DPP‐EDOT‐based polymer containing MEET as side‐chains exhibits the highest conductivity (σ) ≈700 S cm−1 in this series with the acidic dopant (CF3SO3H). This polymer also shows the lowest oxidation potential by cyclic voltammetry (CV), the strongest intermolecular interactions evidenced by differential scanning calorimetry (DSC), and has the most oxygen‐based functionality for possible hydrogen bonding and ionic screening. Other polymers exhibit high σ ≈300–500 S cm−1 and power factor up to 300 µW m−1 K−2. The mechanism of conductivity is predominantly electronic, as validated by time‐dependent conductance studies and transient thermo voltage monitoring over time, including for those doped with the acid. These materials maintain significant thermal stability and air stability over ≈6 weeks. Density functional theory calculations reveal molecular geometries and inform about frontier energy levels. Raman spectroscopy, in conjunction with scanning electron microscopy (SEM‐EDS) and x‐ray diffraction, provides insight into the solid‐state microstructure and degree of phase separation of the doped polymer films. Infrared spectroscopy enables this study to further quantify the degree of charge transfer from polymer to dopant. [ABSTRACT FROM AUTHOR]

Simulation techniques implemented with the HFSS program were used for structure optimization from the point of view of increasing the conductivity of the batteries' electrolytes. Our analysis was focused on reliable "beyond lithium-ion" batteries, using single-ion conducting polymer electrolytes, in a gel variant. Their conductivity can be increased by tuning and correlating the internal parameters of the structure. Materials in the battery system were modeled at the nanoscale with HFSS: electrodes–electrolyte–moving ions. Some new materials reported in the literature were studied, like poly(ethylene glycol) dimethacrylate-x-styrene sulfonate (PEGDMA-SS) or PU-TFMSI for the electrolyte; p-dopable polytriphenyl amine for cathodes in Na-ion batteries or sulfur cathodes in Mg-ion or Al-ion batteries. The coarse-grained molecular dynamics model combined with the atomistic model were both considered for structural simulation at the molecular level. Issues like interaction forces at the nanoscopic scale, charge carrier mobility, conductivity in the cell, and energy density of the electrodes were implied in the analysis. The results were compared to the reported experimental data, to confirm the method and for error analysis. For the real structures of gel polymer electrolytes, this method can indicate that their conductivity increases up to 15%, and even up to 26% in the resonant cases, via parameter correlation. The tuning and control of material properties becomes a problem of structure optimization, solved with non-invasive simulation methods, in agreement with the experiment. [ABSTRACT FROM AUTHOR]

Carbon-related defects in silicon (Si) are commonly introduced during crystal growth via the Czochralski method and processing. They can play an important role in affecting the physical properties of Si and its application in nanoelectronic devices. In this study, we use spin polarised density functional theory (DFT) to model the most stable structures of C-doped (C), CsCs and CsCsV in Si and their electronic structures. For completeness we also consider the CsV and CsVV which have been modelled with DFT in previous work. The results of this study reveal that the substitution of C requires an external energy of 0.44 eV. Formation of all clusters is endoergic. The energy to bind isolated defects to form clusters is negative in all cases meaning that there is a strong tendency for the aggregation of isolated defects to form clusters. [ABSTRACT FROM AUTHOR]

The depth profiles of the Mg‐acceptor or Si‐donor concentration in GaN are visualized using stepwise etching and photoluminescence (PL) measurements. Low‐damage etching techniques are applied: multistep‐bias inductively coupled plasma reactive ion etching for p‐type GaN and electrochemical etching for n‐type GaN. To determine the concentration calibration curve, the PL intensity ratios of Mg‐neutral acceptor or Si‐neutral donor‐bound excitons to free excitons are plotted against Mg or Si atomic concentrations in etched GaN epitaxial layers having depth distributions of dopant concentrations, as estimated by secondary ion mass spectrometry. The quantitative accuracy of the calibration curve is ensured by the appropriate sample temperature and excitation density ranges for PL. The stepwise dry etching and the Mg acceptor quantification by PL using this calibration curve are applied to Mg‐ion‐implanted GaN after ultra‐high‐pressure annealing at 1300 °C for 1 min. The obtained depth profile of the Mg‐acceptor concentration is consistent with the Mg atomic concentration profile in the region deeper than the implantation peak, whereas the acceptor concentration in the shallow region is lower than the Mg atomic concentration. This analysis is useful for revealing the site substitution ratio of dopants in GaN materials partially involving inactive dopants. [ABSTRACT FROM AUTHOR]

Supercritical fluid chromatography with mass spectrometric detection (SFC–MS) represents a rapidly evolving analytical method that offers an alternative to conventional mass spectrometric chromatography techniques. This approach boasts notable advantages, such as high efficiency, flexibility, rapidity, and environmental friendliness. One field of development within this methodology involves the integration of various ionization techniques, notably atmospheric pressure photochemical ionization (APPI). In this study, the component composition of negatively charged ions generated under APPI conditions for the systems carbon dioxide–organic modifier (methanol, isopropanol, acetonitrile)–dopant (toluene, acetonitrile, anisole) was studied. The impact of mobile phase composition and ion source temperature on the generated ions was explored. The results obtained demonstrate the pivotal role of carbon dioxide as both a direct precursor of the formation of reactive particles (including carbonate radical anions, hydrocarbonate and percarbonate anions) and a reagent capable of forming compounds with the organic modifier (resulting in alkyl alcohol anions for alcohols and adducts with deprotonated acetonitrile molecules) and the dopant (yielding acetoacetic acid in the case of acetone). As a result, a plethora of reactive particles capable of participating in the ionization processes of analytes in SFC-APPI–MS was observed. [ABSTRACT FROM AUTHOR]

Scanning electron microscope (SEM) and energy dispersive spectrometer (EDS) results for cementite in carbon steel suggest that the alloying elements containing Cr and Mn. In order to explore the influence of Cr and Mn on Fe3C (FC), FC and Fe6Cr4Mn2C4 (FCMC) atomic structures and their energies and properties were calculated and compared by first-principles method. The results show that Cr and Mn can easily dissolve in FC and form stable FCMC. The structures of FC and FCMC are electrically neutral, the C atoms in them can get electrons, while the metal atoms (Mn, Fe, Cr) lose electrons, it is worth noting that Cr atoms close to Mn will get a small number of electrons due to Mn atoms have the strongest ability to lose electrons. The magnetic moment results suggest that FC is ferromagnetic and FCMC is sub-ferromagnetic, their magnetic moments of them are 22.18 and 5.09 μB/cell, respectively. The C−M (M = Fe, Cr, and Mn) bonds in FC and FCMC are covalent, the covalent electrons mainly provide by metal atoms, with the increase of C-M bond length, the covalence of bonds decrease gradually. The metal bonds of Fe−Fe, Fe−Cr, Fe−Mn, and Cr−Mn have both ionic and covalent character, while Cr−Cr and Mn−Mn bonds are ionic, and bond spin of Mn−Mn is zero, indicating that the bond is paramagnetic. Compared with FC, the Poisson's ratio and bulk modulus of FCMC structure are significantly reduced, while the Young's modulus and shear modulus are increased, this means that FCMC has lower compressive deformation resistance and higher y-axis shear resistance capacity than FC, i.e., FCMC has a higher brittleness than FC. [ABSTRACT FROM AUTHOR]

Nowadays, ozone contamination becomes dominant in air and thus challenges the research and development of cost-effective catalyst. In this study, metal doped Cu 2 O catalysts are synthesized via reduction of Cu2+ by ascorbic acid in base solutions containing doping metal ions. The results show that compared with pure Cu 2 O, the Mg2+ and Fe2+ dopants enhance the O 3 removal efficiency while Ni2+ depresses the activity. In specific, Mg-Cu 2 O shows high O 3 removal efficiency of 88.4% in harsh environment of 600,000 mL/(g·hr) space velocity and 1500 ppmV O 3 , which is one of the highest in the literature. Photoluminescence and electron paramagnetic spectroscopy characterization shows higher concentration of crystal defects induced by the Mg2+ dopants, favoring the O 3 degradation. The in-situ diffuse reflectance Fourier transform infrared spectroscopy shows the intermediate species in the O 3 degradation process change from O 2 2− dominant of pure Cu 2 O to O 2 − dominant of Mg-Cu 2 O, which would contribute to the high activity. All these results show the promising prospect of the Mg-Cu 2 O for highly efficiency O 3 removal. [Display omitted] [ABSTRACT FROM AUTHOR]

In this study, we present the fabrication and thermoelectric properties of MgAgSb composites. The fabrication process was based on the concept of nanoparticle engineering. Mg3Sb2 and Ag3Sb nanopowders were first synthesized and subsequently used for MgAgSb formation. The effects of Mg2Cu, Mg2Ni, and Mg2Sn as doping species on thermoelectric properties were studied. Compared with the intrinsic MgAgSb, the electrical conductivity was improved by the Ni and Sn dopants. In contrast, the Cu dopant causes MgAgSb to have a lower ZT. Our experimental results proved that the nanoparticle engineering process can be used for the fabrication of MgAgSb-based thermoelectric composites. [ABSTRACT FROM AUTHOR]

The effect of element doping on the mechanical properties of β′-Mg9Si5 phase in Al–Mg-Si alloys are investigated using density-functional calculations. The results reveal that Mg17Si10Ge exhibits the highest degree of stability, attributed to its lower formation enthalpies. Doping of Ge and Zn elements may lead to a reduction in the material's hardness. Conversely, the addition of Al and Zn elements can significantly enhance the toughness and ductility of Mg17Si10X. The electron orbits of Si atoms are the primary influencing factor. The strength-ductility of these materials can be finely tuned by altering the charge transfer around the doping atoms. [ABSTRACT FROM AUTHOR]

Mesoporous ZnMgO nanopowders with varying Mg compositions (0 ≤ x ≤ 0.15) were synthesized via a green synthesis method using Psidium Guajava leaf extract. X-ray diffraction confirms a 10% solubility of Mg in ZnO and a preservation of the wurtzite phase. The 5% Mg doped ZnO sample shows a higher electrochemical performance with an electron lifetime of 35.63 µs and a phase angle of − 2.263° and correlated to the particle size, surface area, and the oxygen vacancy concentration, which is determined both from the phonon correlation length of the E2(high) Raman and the defect emission band measured from photoluminescence spectroscopy. [ABSTRACT FROM AUTHOR]

Diamond-like carbon (DLC) coatings have garnered considerable interest due to their unique features, which include wear resistance with a low friction coefficient, high hardness, biocompatibility, and chemical inertness. Their tribological performance is highly dependent on tribological environment, structure, and mechanical properties of the coating. A major problem that can adversely impact the tribological properties of the DLC coating is insufficient adhesion to the substrate. This issue caused by mismatch of the substrate and coating thermal expansion coefficient (TEC) and high amount of internal stress in DLC coating. The limitations of DLC coatings for tribological performance can be overcome by incorporating different types of metallic and non-metallic elements into the coating structure. Recently, various efforts have been made to address this issue by doping certain elements into the DLC coating, including fluorine, nitrogen, silicon, and metals. This review discusses new advancements in doped DLC coatings designed to improve their tribological behavior in different specific applications such as high relative humidity, elevated temperature, and bio-implant.

The effect of doublet state metalloradical complex in a solar cell inside the common active layer poly(3-hexylthiophene)/[6,6]-phenyl-C61-butyric acid methyl ester (P3HT/PC60BM) is explored. In this work, it is demonstrated that the role of the bis-[1,3-bis-(2,6-diisopropylphenyl)-4,5-dichloroimidazol-2-ylidene]palladium(I) hexafluoridophosphate dopant, [Pd(IPrCl)2][PF6], is crucial because the presence of a stable unpaired electron in the molecule significantly improves the optoelectronic performance of the device. We f the optimal concentration of this molecule in the active layer and demonstrate that the presence of this additive in the active layer helps to significantly improve the morphology of the device. The improvements in optoelectronic and morphological parameters are associated with a remarkable increase in photocurrent generation due to more favorable mechanisms of charge separation at the donor/acceptor (D/A) interfaces of the active layer and reduced recombinations. Moreover, the presence of this additive improves the stability of the unencapsulated solar cell against photochemical degradation produced by sunlight.

Complex inorganic powders based on calcium phosphates have found a plethora of practical applications. Of particular interest are the CaO-P2O5 system-based multi-component material powders and granules as the source of major- and micronutrients for the plants. The emerging strategy is to use nano fertilizers based on hydroxyapatite (HAP) for phosphorus and other nutrient delivery. The doping of micronutrients into HAP structure presents an interesting challenge in obtaining specific phase compositions of these calcium phosphates. Various techniques, including mechanochemical synthesis, have been employed to fabricate doped HAP. Mechanochemical synthesis is of particular interest in this review since it presents a relatively simple, scalable, and cost-effective method of calcium phosphate powder processing. The method involves the use of mechanical force to promote chemical reactions and create nanometric powders. This technique has been successfully applied to produce HAP nanoparticles alone, and HAP doped with other elements, such as zinc and magnesium. Nanofertilizers developed through mechanochemical synthesis can offer several advantages over conventional fertilizers. Their nanoscale size allows for rapid absorption and controlled release of nutrients, which leads to improved nutrient uptake efficiency by plants. Furthermore, the tailored properties of HAP-based nano fertilizers, such as controlled porosity and degradation levels, contribute to their effectiveness in providing plant nutrition.

The article presents data on the study of the effect of substitutions of M-cations in the system of Na3Fe2(1-x)Sc2x(PO4)3 solid solutions (in the concentration range 0 ≤ x ≤ 0.06) on the crystal structure, ionic conductivity, and also on the temperature of phase transitions Tα→β , Tβ→γ . It is shown that samples of Na3Fe2(1-x)Sc2x(PO4)3 (0 ≤ x ≤ 0.06) solid solutions are monoclinically distorted, and the structure parameters increase linearly with increasing dopant concentration. Moreover, in the studied samples of solid solutions, an increase in the conductivity of the α -phase and a decrease in the β - and γ -phases are observed, as well as a decrease in the temperatures Tα→β and Tβ→γ . It is concluded that these changes are associated with both local deformations of the anionic part of the crystalline structure{[Fe2(1-x)Sc2x(PO4)]3−}3∞ , and violation of the regularity of the crystal structure.

In this study, electrochemical deposition was used to synthesize SrS-doped zirconium materials at a varying voltage of deposition. The XRD result shows that SrS/Zr has a prominent peak intensity corresponding to 2theta values of 26.45o, 33.86o, 38.01o, and 51.49o. The crystal lattice is shown by the prominent peak intensity with higher 2theta degree values; the appearance of an unindexed peak is caused by the substrate utilized for the deposition. SrS surface morphology reveals a Clove-like surface with precipitate visible in the SrS micrograph; the large grain size on the surface of the substrate exhibits photon absorption but lacks any signs of pinholes. At the introduction of zirconium as a dopant to the SrS precursor, there was a drastic change in the precursor which is also noticed on the surface micrograph of the analyzed films. The films show a decrease in thickness from 129.14 to 120.09 nm and an increase in film resistivity from 1.24 x 109 to 1.29 x 109 ohm.m, which further led to a decrease in conductivity from 8.06 x 108 to 7.75 x 108 S/m. The impact of the deposition voltage on the reflectance reveals that lower voltage will stabilize the reflectance of SrS/Zr which will be useful for photovoltaic applications. SrS has an energy bandgap of 1.50 eV while SrS/Zr with bandgap energy of 2.00 – 2.50 eV.

This work was done due to a need of developing a facile detection platform of ethanol (EtOH) type of alcohol for various reasons from the police uses up to the medical and industrial uses. To this aim, a representative model of fullerene (FULL) was doped by each of the beryllium (Be), magnesium (Mg), and calcium (Ca) alkali-earth atoms to produce MFULL counterparts including BeFULL, MgFULL, and CaFULL to be examined towards the adsorption of EtOH substance. Accordingly, the models were stabilized and their structural features were evaluated in addition to the evaluation of electronic based frontier molecular orbital features. The results showed possibility of formation of EtOH@FULL and EtOH@MFULL complexes by a priority of formation of the doped models, in which the formation of EtOH@BeFULL complex was found at the highest level of suitability regarding the energy terms and integration details. Subsequently, the electronic features indicated measurable variation of molecular orbital levels to approach a point of detection of adsorbed EtOH by the assistance of fullerenes. Meaningful results were found by performing density functional theory (DFT) calculations for showing the stability of EtOH@MFULL complexes besides evaluating measurable electronic features. Accordingly, the idea of developing a facile detection of EtOH by the Be/Mg/Ca-enhanced fullerenes was affirmed.

The electrochemical deposition was used to synthesize zirconium-doped strontium sulphide materials at varying dopant concentrations of 0.01 to 0.03 mol. The surface micrograph of the zirconium doped films is well structured on the surface of the FTO used for the synthesis without any crack or lattice strain. The spectrum is polycrystalline with a cubic structure and a prominent peak at (111) orientation for SrS film. At the introduction of the zirconium dopant 0.01 mol, the peak intensity increases with a prominent peak at (211) which indicate acceptance of zirconium dopant in the precursor and as the dopant concentration rises the peak intensity decreases which depicts that a higher concentration of zirconium reduces the peak intensity of the films. The Williamson-Hall plot's slope increases as the dopant concentration increases. The materials exhibit a thickness increase of 121.32 to 126.13 nm and a decrease in film resistivity from 1.12 × 109 to 1.32 × 109 O.m, which further led to an increase in conductivity from 7.57 × 108 to 8.26 × 108 S/m. The bandgap energy of SrS is 1.50 eV while SrS-doped zirconium is 1.35 eV–2.52 eV.

A mixture of 3,3′′,6,6′′-tetrakis(1,1-dimethylethyl)-9′-ethyl-9,3′:6′,9′′-ter-9H-carbazole (TerCz) and 1-methyl-3-propylimidazolium iodine (MPII) was utilized as a hole transporter for solid-state dye-sensitized solar cells (DSSCs). The power conversion efficiency of a solid-state DSSC with magnesium(II) bis(trifluoromethanesulfonyl)imide (MgTFSI2)-doped TerCz/MPII layer was over 70% higher than that of a reference cell with LiTFSI dopant. Superior hole collection and electron injection efficiencies were achieved in the DSSC with the MgTFSI2 dopant, resulting in a much higher short-circuit current than that of the reference device. By doping MgTFSI2, a higher fill factor was also recorded due to a lower series resistance than that of the reference cell. [ABSTRACT FROM AUTHOR]

Dopants play a significant role in electronic material design. In semiconductors, donor and acceptor doping enhance electron and hole conduction, respectively, while simultaneously donor and acceptor doping counteract one another. The role of dopants versus substitutions within dielectrics are not as well studied nor are the effects as well understood. From semi-conductor theory dopant is addition of a small fraction of atoms, roughly less than one part in ten-thousand (to parts per million), and it is not a charge neutral process. In this investigation, the effects of dipole substitution of In and Ta within BaTiO 3 are systematically investigated and frequency and temperature dependent dielectric properties are reported. Experimental data indicate that doping of In and Ta within BaTiO 3 follows semiconductor theory; yet, dipole substitution reduces conductivity and results in the evolution of BaTiO 3 from strict ferroelectric to diffuse phase transition to a relaxor-like ferroelectric within the formed solid solution Ba(In,Ta) y Ti 1-2y O 3 , 0 ≤ y ≤ 0.0375. This work of dipole dopant substitution within BaTiO 3 , provides generalized guidance for developing advanced (novel) materials. [Display omitted] [ABSTRACT FROM AUTHOR]