Effects of annealing on the magnetic properties and magnetocaloric effects of B doped Ni-Mn-In melt-spun ribbons
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Pandey, Sudip (ORCID:0000000314836231)↗
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The effect of doped zinc on the structural properties of nano-crystalline (Se{sub 0.8}Te{sub 0.2}){sub 100-x}Zn{sub x}
The effect of metallic zinc (Zn) on the structural properties of (Se{sub 0.8}Te{sub 0.2}){sub 1-X}Zn{sub X} (x=0, 2, 6, 8, 10) samples analyzed by X-ray Diffraction (XRD). The presence of sharp peaks in XRD patterns confirmed the crystalline nature of the samples and is indexed in orthorhombic crystal structure. XRD studies predicts that the average particle size of all the samples are about 46.29 nm, which is less than 100 nm and hence have strong tendency of agglomeration. Williamson-Hall plot method was used to evaluate the lattice strain. The dislocation density and no. of unit cells of the samples were calculated which show the inverse relation with each other. Morphology index derived from FWHM of XRD data explains the direct relationship with the particle size.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Engineering defect energy landscape of CoCrFeNi high-entropy alloys by the introduction of additional dopants
The concept of high-entropy alloys (HEAs) focusing on tuning the overall chemical complexity represents a novel alloy design strategy. In contrast, alloying of a metallic matrix with minor doping elements with limited and localized tunability has been a common practice to improve material performance. Combining the idea of globally engineering defect energy landscape in HEAs and the localized doping strategy in dilute alloys, in this work, we explore doping effects of minor elements in a HEA matrix to further enhance the overall and localized chemical tunability, aiming to improve its irradiation resistance. Specifically, we study the influence of minor Al, Cu, Ti, and Pd substitutional doping elements on defect energetics in a CoCrFeNi model HEA based on density-functional theory (DFT) calculations. The DFT results indicate that the formation and migration energies of vacancies can be strongly influenced when a dopant is introduced at the first nearest neighbor shells around a vacancy. On the other hand, interstitial energetics are only slightly affected. Among the four elements, Ti and Pd generally decrease vacancy formation energies and increase vacancy migration energies more significantly than Al and Cu. The doping effects become more pronounced when the concentration of the substitutional dopants increases. Based on the energy distributions obtained from DFT, we build a kinetic Monte Carlo (kMC) model to assess the impact of dopants on vacancy-mediated diffusivity in the doped HEAs. Our results suggest that Ti and Pd can lower the tracer diffusivity in the considered HEAs and act as trapping sites, whereas Cu may enhance the atomic transport. This work indicates that substitutional doping in HEAs is an effective strategy in metallurgy to further tune the defect and transport properties of complex alloys.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Effect of doping with rare-earth elements (Eu, Tb, Dy) on the conductivity of Bi{sub 2}Te{sub 3} layered single crystals
The temperature dependences of the resistivity in the directions parallel and perpendicular to the layer plane in the range of temperatures T = 5–300 K and the Hall and transverse magnetoresistance effects (magnetic fields <80 kOe, T = 5 K) are studied for doped and undoped Bi{sub 2}Te{sub 3} layered single crystals. It is shown that, upon the doping of Bi{sub 2}Te{sub 3} crystals with atoms of rare-earth elements (Eu, Tb, Dy), the resistivity in the directions parallel and perpendicular to the layer plane in Bi{sub 2}Te{sub 3} increases. The increase in the resistivity is caused mainly by a decrease in the charge-carrier mobility because of an increased contribution of charge-carrier scattering at defects to scattering processes. The charge-carrier concentrations and mobilities as well as the Hall factor defined by the anisotropy of the effective masses and by the orientation of ellipsoids with respect to the crystallographic axes are estimated.
36 MATERIALS SCIENCE↗
Effect of doping ions on the structural defect and the electrical behavior of CaCu{sub 3}Ti{sub 4}O{sub 12} ceramics
Graphical abstract: The dielectric constant decreases with Ta doping, increases with Y doping and keeps almost constant with Zr doping compared with that of pure CCTO. - Highlights: • Y and Ta doping cause different defect types and concentration. • Defect influences the grain boundary mobility and results in different grain size. • Y doping increases the dielectric constant and decreases the nonlinear property. • Ta doping decreases the dielectric constant and enhances the nonlinear property. • Zr doped sample has nearly the defect type and dielectric properties as CaCu{sub 3}Ti{sub 4}O{sub 12}. - Abstract: The microstructure, dielectric and electrical properties of CaCu{sub 3}Ti{sub 4−x}R{sub x}O{sub 12} (R = Y, Zr, Ta; x = 0 and 0.005) ceramics were investigated by XRD, Raman spectra, SEM and dielectric spectrum measurements. Positron annihilation measurements have been performed to investigate the influence of doping on the defects. The results show that all samples form a single crystalline phase. Y and Ta doping cause different defect types and increase the defect size and concentration, which influence the mobility of grain boundary and result in the different grain size. Y doping increases the dielectric constant and decreases the nonlinear property while Ta doping lead to an inverse result. Zr-doped sample has nearly the defect type, grain morphology and dielectric properties as pure CaCu{sub 3}Ti{sub 4}O{sub 12}. The effects of microstructure including the grain morphology and the vacancy defects on the mechanism of the dielectric and electric properties by doping are discussed.
36 MATERIALS SCIENCE↗
Boosting the thermoelectric performance of PbSe through dynamic doping and hierarchical phonon scattering
Cu intercalation is demonstrated to enhance the thermoelectric performance of PbSe through the dynamic doping effect and hierarchical phonon scattering.
Chemistry↗
Effect of Zn doping on the magneto-caloric effect and critical constants of Mott insulator MnV{sub 2}O{sub 4}
X-ray absorption near edge spectra (XANES) and magnetization of Zn doped MnV{sub 2}O{sub 4} have been measured and from the magnetic measurement the critical exponents and magnetocaloric effect have been estimated. The XANES study indicates that Zn doping does not change the valence states in Mn and V. It has been shown that the obtained values of critical exponents β, γ and δ do not belong to universal class and the values are in between the 3D Heisenberg model and the mean field interaction model. The magnetization data follow the scaling equation and collapse into two branches indicating that the calculated critical exponents and critical temperature are unambiguous and intrinsic to the system. All the samples show large magneto-caloric effect. The second peak in magneto-caloric curve of Mn{sub 0.95}Zn{sub 0.05}V{sub 2}O{sub 4} is due to the strong coupling between orbital and spin degrees of freedom. But 10% Zn doping reduces the residual spins on the V-V pairs resulting the decrease of coupling between orbital and spin degrees of freedom.
36 MATERIALS SCIENCE↗
Effects of Nb doping level on the electronic transport, photoelectric effect and magnetoresistance across La{sub 0.5}Ca{sub 0.5}MnO{sub 3}/Nb:SrTiO{sub 3} junctions
Heterojunctions composed of La{sub 0.5}Ca{sub 0.5}MnO{sub 3} and Nb doped SrTiO{sub 3} were fabricated, and the effects of the Nb doping level on their electronic transport, photoelectric effect, and magnetoresistance were investigated. A lower doping concentration of Nb led to better rectifying properties and higher open circuit voltages. The I-V curves for La{sub 0.5}Ca{sub 0.5}MnO{sub 3}/0.7 wt. % Nb-SrTiO{sub 3} showed a negligible response to magnetic fields for all temperatures, whereas La{sub 0.5}Ca{sub 0.5}MnO{sub 3}/0.05 wt. % Nb-SrTiO{sub 3} exhibited distinct magnetoresistance, which depended on both the bias voltage and temperature. These results are discussed with the assistance of conventional semiconductor theories.
36 MATERIALS SCIENCE↗
A dual promotional effect of doping tantalum (Ta) in atomically dispersed Ru/CeO 2 catalyst toward CO 2 methanation: Enhanced associative adsorption of CO 2 and activation of H 2
Precisely controlling the product selectivity in CO 2 hydrogenation through rational catalyst design presents a promising approach to mitigate environmental and energy-related challenges, though it remains a significant scientific hurdle. Herein, the CH 4 selectivity of 0.5 wt% Ru loaded catalysts at 250 °C was effectively shifted from approximately 35 % to 100 % through the incorporation of Ta dopant into the CeO 2 support. The EXAFS spectra in conjunction with CO DRIFTS experiment indicated the presence of atomically dispersed Ru particles anchored on the Ta-doped CeO 2 surface. A higher oxidized CeO 2 surface was evidenced in the presence of Ta dopant. The presence of Ta dopant also improved the dispersion of Ru species and their interaction with the support. Most importantly, the Ru/Ta-CeO 2 catalyst exhibited a pronounced capacity for associative CO 2 -adsorption under atmospheric pressure at 50 °C. An improved H 2 activation was also observed under CO 2 hydrogenation conditions. This novel finding of the dual promotional effect of Ta carries a significant impact in the field of CO 2 capture and utilization.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration
Correlated anion and cation motion can greatly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations, we calculate conductivity and the degree of uncorrelated ion motion in salt-doped homopolymers and block copolymers as a function of concentration and interaction strengths. Calculating conductivity from ion mobility under an applied electric field increases accuracy versus the typical use of fluctuation dissipation relationships in equilibrium simulations. In typical electrolytes, correlation in cation-anion motion is often expected to be reduced at low ion concentrations. Yet, for these polymer electrolytes with strong ion-polymer and ion-ion interactions, we find cation-anion motion is more correlated at lower concentrations when other variables are held constant. We show this phenomenon is related to the slower ion cluster relaxation rate at low concentrations rather than the static spatial state of ion aggregation or the fraction of free ions.
36 MATERIALS SCIENCE↗
A theoretical analysis of the current-voltage characteristics of solar cells
Various mechanisms which limit the conversion efficiency of silicon solar cells were studied. The effects of changes in solar cell geometry such as layer thickness on performance were examined. The effects of various antireflecting layers were also examined. It was found that any single film antireflecting layer results in a significant surface loss of photons. The use of surface texturing techniques or low loss antireflecting layers can enhance by several percentage points the conversion efficiency of silicon cells. The basic differences between n(+)-p-p(+) and p(+)-n-n(+) cells are treated. A significant part of the study was devoted to the importance of surface region lifetime and heavy doping effects on efficiency. Heavy doping bandgap reduction effects are enhanced by low surface layer lifetimes, and conversely, the reduction in solar cell efficiency due to low surface layer lifetime is further enhanced by heavy doping effects. A series of computer studies is reported which seeks to determine the best cell structure and doping levels for maximum efficiency.
Dunbar, P. M.↗
Low temperature synthesis and photoluminescent properties of CaMoO{sub 4}:Eu{sup 3+} red phosphor with uniform micro-assemblies
Highlights: {yields} Synthesis of Eu{sup 3+}-doped CaMoO{sub 4} red phosphor via a facile hydrothermal method. {yields} The morphology of the materials was manipulated using different alkaline sources. {yields} Micro-structures were assembled by small nanostructures. {yields} Luminescent investigations confirmed that the Eu{sup 3+} ions have been effectively doped into the nanostructures. {yields} Schematic diagram for the energy transfer clearly reveals the photoluminescent mechanism. -- Abstract: Scheelite-type Eu{sup 3+}-doped CaMoO{sub 4} red phosphor with uniform micro-assemblies has been successfully synthesized via a facile hydrothermal method at 120 {sup o}C for 10 h. The Eu{sup 3+}-doped CaMoO{sub 4} microstructures were assembled by small nanostructures and the morphology of materials was found to be manipulated by dropping different alkalis into the stock solution for the first time. The structure, morphology, and luminescent property were characterized and investigated by techniques of X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), and photoluminescence (PL). The luminescent investigations confirmed that the Eu{sup 3+} ions have been effectively doped into CaMoO{sub 4} nanostructures. The successfully achieved Eu{sup 3+}-doped CaMoO{sub 4} nanostructures will be potential in technological applications on near UV chip-based white light emitting diode (WLED).
36 MATERIALS SCIENCE↗
On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures
Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.
defects↗
A negative piezo-conductive effect from doped semiconducting polymer thin films
In the past years, piezo-conductive sensors have drawn great attention in both academic and industrial sectors. The piezo-conductive sensors made by inorganic semiconductors exhibited poor mechanical flexibility, restricting their further practical applications. In this study, we report the piezo-conductive sensors by a semiconducting polymer, poly(3,4-ethylenedioxythiophene) doped with tosylate ions (PEDOT:Tos) thin films. Systemically studies indicate that the piezo-conductive response of the PEDOT:Tos thin films is originated from the deformation of the PEDOT crystal cells and the stretched π–π distances induced by Tos. Moreover, the negative piezo-conductive effect, for the first time, is observed from PEDOT:Tos thin film under the pressure. A working mechanism is further proposed to interpret the transient from a positive to a negative piezo-conductive response within the PEDOT:Tos thin films. Our studies offer a facile route to approach effective piezo-conductive sensors based on conjugated polymers.
36 MATERIALS SCIENCE↗
Insight into the Fast-Rechargeability of a Novel Mo 1.5 W 1.5 Nb 14 O 44 Anode Material for High-Performance Lithium-Ion Batteries
Wadsley–Roth phased niobates are promising anode materials for lithium-ion batteries, while their inherently low electrical conductivity still limits their rate-capability. Herein, a novel doped Mo 1.5 W 1.5 Nb 14 O 44 (MWNO) material is facilely prepared via an ionothermal-synthesis-assisted doping strategy. The detailed crystal structure of MWNO is characterized by neutron powder diffraction and aberration corrected scanning transmission electron microscope, unveiling the full occupation of Mo 6+ -dopant at the t1 tetrahedral site. In half-cells, MWNO exhibits enhanced fast-rechargeability. In this work, the origin of the improved performance is investigated by ultraviolet–visible diffuse reflectance spectroscopy, density functional theory (DFT) computation, and electrochemical impedance spectroscopy, revealing that bandgap narrowing improves the electrical conductivity of MWNO. Furthermore, operando X-ray diffraction elucidates that MWNO exhibits a typical solid-solution phase conversion-based lithium-ion insertion/extraction mechanism with reversible structural evolution during the electrochemical reaction. The boosted lithium-ion diffusivity of MWNO, due to the Mo 6+ /W 6+ doping effect, is confirmed by a galvanostatic intermittent titration technique and DFT. With the simultaneously enhanced electrical conductivity and lithium-ion diffusivity, MWNO successfully demonstrates its fast-rechargeability and practicality in the LiNi 0.5 Mn 1.5 O 4 -coupled full-cells. Therefore, this work illustrates the potential of ionothermal synthesis in energy storage materials and provides a mechanistic understanding of the doping effect on improving material's electrochemical performance.
25 ENERGY STORAGE↗
Surface defect passivation of MoS{sub 2} by sulfur, selenium, and tellurium
Few-layer MoS{sub 2} field-effect transistors often show an n-type conduction behavior due to the presence of high-density sulfur vacancies. Here, we investigated the possibility of surface defect passivation of MoS{sub 2} by sulfur treatment in (NH{sub 4}){sub 2}S solution or coating with an ultrathin layer of selenium or tellurium. It was found that all three elements investigated are able to induce a p-doping effect through suppressing the residual electron concentration by an amount exceeding 0.5 × 10{sup 12 }cm{sup −2} in few-layer MoS{sub 2}. Among them, the sulfur-treatment exhibits the most superior thermal stability that survives thermal annealing at temperatures ≥120 °C for at least 10 h. Tellurium exhibits the strongest p-doping effect due to electron trapping by physisorption-induced gap states near the valence band edge. On the other hand, selenium is highly volatile on MoS{sub 2}; it evaporates and desorbs easily due to Joule heating during electrical measurements in vacuum. The results of first-principles calculations support the experimental observations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A computational study of Al n - and Al n -1 1Pt - clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts
Results of density functional theory calculations on Al n - and Al n -1 1Pt - , n = 2-8, clusters are presented and analyzed. The analysis includes different structural forms of the clusters characterized in terms of binding energy, spin and symmetry, and a comparative evaluation of various properties of the two systems viewed as connected through a single-Pt substitutional doping and examined in terms of their respective most stable structures. Furthermore, the Al n -1 1Pt - clusters are then used as a paradigmatic (model) case of single-atom nanocatalysts, with Pt as the catalytic center and Al n-1 as its support, to implement a uniform descriptor for gauging the tuning effects of all the parameters ( "knobs ") of a nanocatalyst that include the identity of the active center and the material and size of its support.
97 MATHEMATICS AND COMPUTING↗
Nitrogen and sulfur co-doped porous carbon sheets for energy storage and pH-universal oxygen reduction reaction
Developing efficient electrocatalysts for energy storage and oxygen reduction reaction (ORR) is of great sig-nificance for the utilization of renewable energy. In particular, designing catalysts with both promising activityand long stability for ORR in pH-universal electrolytes still remain as a tremendous challenge. To tackle such aproblem, metal-free nitrogen and sulfur co-doped porous carbon sheet (NSPCS) was rationally designed in thiswork in order to integrate the two reported routes of enhancing the electrocatalytic activity of graphene. The as-prepared NSPCS has an onset potential of 0.89 V vs. RHE, and half-wave potential E1/2 ≈ 0.75 V during ORR inacidic solution, making it as the most active ORR catalyst. Moreover, the resulting NSPCS also shows a 0.03 Vpositive shift of half-wave potential than commercial Pt/C for ORR and excellent charge capacitive performancein alkaline media. Electron microscopy revealed high degree of defects on NSPCS surface. This, coupled withsynergistic doping effects of nitrogen and sulfur, optimized the active sites and charge transfer, rationalized theoutstanding performance in both oxygen reduction reactions and supercapacitors.Developing efficient electrocatalysts for energy storage and oxygen reduction reaction (ORR) is of great significance for the utilization of renewable energy. In particular, designing catalysts with both promising activity and long stability for ORR in pH-universal electrolytes still remain as a tremendous challenge. To tackle such a problem, metal-free nitrogen and sulfur co-doped porous carbon sheet (NSPCS) was rationally designed in this work in order to integrate the two reported routes of enhancing the electrocatalytic activity of graphene. The as-prepared NSPCS has an onset potential of 0.89 V vs. RHE, and half-wave potential E-1/2 approximate to 0.75 V during ORR in acidic solution, making it as the most active ORR catalyst. Moreover, the resulting NSPCS also shows a 0.03 V positive shift of half-wave potential than commercial Pt/C for ORR and excellent charge capacitive performance in alkaline media. Electron microscopy revealed high degree of defects on NSPCS surface. This, coupled with synergistic doping effects of nitrogen and sulfur, optimized the active sites and charge transfer, rationalized the outstanding performance in both oxygen reduction reactions and supercapacitors.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗