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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles

In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.

14 SOLAR ENERGY↗
DOE OSTI2024

Regulating the surface Pt coordination environment in the PtN overlayers on PtCuN hollow nanospheres for efficient oxygen reduction reaction

Engineering the surface Pt coordination environment is a promising strategy for promoting the kinetically sluggish oxygen reduction reaction (ORR) on Pt-based catalysts. Here, in this study, we achieve the compressive strain effect and electronic effect by Cu and N co-doping to synthesize the PtCuN hollow nanospheres with PtN overlayers (PtCuN@PtN HNSs) using a facile solvothermal synthesis. Electrochemical investigations show that the constructed disordered Pt–N coordination structures effectively facilitate the ORR and stabilize Pt atoms in the compressed lattice, whereas an excessive N-doping can lead to the formation of a structurally unstable Pt nitride phase. Theoretical analyses confirm that the oxygen reduction kinetics on the compressed PtN overlayers are regulated by a synergistic effect resulting from N-doping and lattice compression, circumventing the traditional linear scaling relationships (LSR). The optimized PtCuN@PtN HNSs, with the composition of PtCu 0.29 N 1.1 , demonstrate an area-specific activity of 1.98 mA cm –2 and a mass-specific activity of 1.81 A mg Pt –1 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Y-doped La{sub 0.7}Ca{sub 0.3}MnO{sub 3} manganites exhibiting a large magnetocaloric effect and the crossover of first-order and second-order phase transitions

We prepared orthorhombic La{sub 0.7−x}Y{sub x}Ca{sub 0.3}MnO{sub 3} samples (x = 0, 0.04, 0.06, and 0.08) by conventional solid-state reaction and then studied their magnetic properties and magnetocaloric (MC) effect based on magnetization versus temperature and magnetic-field measurements, M(T, H). The experimental results revealed that an x increase in La{sub 0.7−x}Y{sub x}Ca{sub 0.3}MnO{sub 3} reduced the ferromagnetic-paramagnetic transition temperature (T{sub C}) from 260 K (for x = 0) to ∼126 K (for x = 0.08). Around the T{sub C}, maximum magnetic-entropy changes for a magnetic-field variation interval H = 50 kOe are about 10.7, 8.5, 7.4, and 5.8 J·kg{sup −1}·K{sup −1} for x = 0, 0.04, 0.06, and 0.08, respectively, corresponding to refrigerant capacities RC = 250–280 J·kg{sup −1}. These values are comparable to those of some conventional MC materials, revealing the applicability of La{sub 0.7−x}Y{sub x}Ca{sub 0.3}MnO{sub 3} in magnetic refrigeration. Using the Arrott method and scaling hypothesis as analyzing high-field M(H, T) data, and the universal-curve construction of the magnetic entropy change, we found a magnetic-phase separation. While the samples x = 0−0.06 exhibit a first-order magnetic phase transition, x = 0.08 exhibits the crossover of the first-to-second-order phase transformation (with its critical-exponent values close to those expected for the tricritical mean-field theory) and has the presence of ferromagnetic clusters even above the T{sub C}. Such the variations in the magnetism and MC effect are related to the changes in structural parameters caused by the Y substitution for La because Y doping does not change the concentration ratio of Mn{sup 3+}/Mn{sup 4+}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Hidden strange metallic state in underdoped electron-doped cuprates

The low-temperature linear-in-T resistivity of “strange metals,” such as the metallic state of the cuprate high-temperature superconductors, has long been thought to be associated with a quantum critical point. However, recent transport studies of the cuprates have found this behavior persists over a finite range of overdoping. Here, in this work, we report magnetoresistance and Hall effect results for electron-doped films of the cuprate superconductor La 2-x ⁢ Ce x CuO 4 (LCCO) for temperatures from 0.7 to 45 K and magnetic fields up to 65 T. For x = 0.12 and 0.13, just below the Fermi surface reconstruction (FSR) at x = 0.14, the normal state in-plane resistivity exhibits a well-known upturn at low temperature. Our new results show that this resistivity upturn is eliminated at high magnetic field and the resistivity becomes linear-in-temperature from ~40 K down to 0.7 K. The magnitude of the linear coefficient scales with Tc and doping, as found previously for dopings above the FSR. This striking observation suggests that the strange metal is not confined to a single “critical point” in the phase diagram, but rather is a robust universal feature of the metallic ground state of the cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Aging effects of the precursor solutions on the properties of spin coated Ga-doped ZnO thin films

In this study, gallium doped zinc oxide thin films (GZO) were grown on a glass substrate by a simple sol-gel process and spin coating technique using zinc acetate and gallium nitrate (3at%) as precursors for Zn and Ga ions respectively. The effects of aging time of the precursor solution on the structural and optical properties of the GZO films were investigated. The surface morphology, grain size, film thickness and optical properties of the GZO films were found to depend directly on the sol aging time. XRD studies reveal that the films are polycrystalline with a hexagonal wurtzite structure and show the c-axis grain orientation. Optical transmittance spectra of all the films exhibited transmittance higher than about 82% within the visible wavelength region. A sharp fundamental absorption edge with a slight blue shifting was observed with an increase in sol aging time which can be explained by Burstein-Moss effect. The result indicates that an appropriate aging time of the sol is important for the improvement of the structural and optical properties of GZO thin films derived from sol-gel method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The photocatalytic investigation of methylene blue dye with Cr doped zinc oxide nanoparticles

The present work reports eco-friendly and cost effective sol-gel technique for synthesis of Chromium doped ZnO nanoparticles at room temperature. In this process Zinc nitrate, Chromium nitrate were used as precursor. Structural as well as optical properties of Cr induced ZnO samples were analysed by X-ray diffraction technique (XRD), SEM, PL and UV-Visible spectroscopy (UV-Vis) respectively. XRD analysis shows that the samples have hexagonal (wurtzite) structure with no additional peak which suggests that Cr ions fit into the regular Zn sites of ZnO crystal structure. By using Scherrer’s formula for pure and Cr doped ZnO samples the average grain size was found to be 32 nm. Further band gap of pure and doped ZnO samples have been calculated by using UV-Vis spectra. The photo-catalytic degradation of methyl blue dye under UV irradiation was examined for synthesized samples. The results show that the concentration plays an important role in photo-catalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural, Magnetic, and Giant Dielectric Properties of Gd Substituted CuFeO{sub 2} Composites

To study the effects of structural modulation by doping rare earth element on the magnetic and dielectric properties, CuFe{sub 1-x}Gd{sub x}O{sub 2} (0 ≤ x ≤ 0.2) samples are synthesized using the solid-state reaction method. The XRD and SEM results show that a small amount of Gd{sup 3+} ions (x ≤ 0.07) effectively occupies the Fe{sup 3+} site and promotes the grain growth of the CuFeO{sub 2} system. Judging from the magnetic property measurements, the samples (x = 0, 0.01) undergo two successive magnetic transitions. Further increase of x, the magnetic transition of the samples (x ≥ 0.07) has not been detected in the testing temperature range. The magnetization hysteresis loops show that all of the samples have weak ferromagnetic properties, and the saturation magnetization is obviously enhanced with increasing x. Most interestingly, the dielectric measurements suggests that CuFeO{sub 2} samples exhibit a giant dielectric constant (ε{sub γ}~10{sup 4}), and ε{sub γ} is obviously improved (~ 4.0 × 10{sup 4}) using the proper Gd content. The dielectric properties are explained using the internal barrier layer capacitance model (IBLC).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhanced red luminescence quantum yield from Gd3+/Eu3+: CaLa2ZnO5 phosphor spheres for photonic applications

Highlights: • Ravishing red emission is observed from Gd{sup 3+}/Eu{sup 3+}: CaLa{sub 2}ZnO{sub 5} phosphor spheres. • Red emission of Eu{sup 3+} was significantly enhanced by co-doping with Gd{sup 3+}. • Effective sensitization of Gd{sup 3+} ions and enhanced quantum yield have been elucidated. • Energy transfer from Gd{sup 3+} to Eu{sup 3+} was demonstrated by several fluorescence dynamics. • CIE coordinates are very close to National Television Standard Committee (NTSC). - Abstract: Novel bright red emission was obtained from co-doped Gd{sup 3+}/Eu{sup 3+}: CaLa{sub 2}ZnO{sub 5} (CLZO) phosphor spheres. We have successfully synthesized co-doped Gd{sup 3+}/Eu{sup 3+}: CLZO phosphor spheres by citrate sol-gel method. Structural and morphological analysis was carried out by XRD and FE-SEM. EDS and XPS studies were employed to analyze the presence of elements and their ionic states respectively. The complex formation studies were carried out by the FTIR spectral study. The photoluminescence spectral profiles confirm the dazzling red emission has been observed at 626 nm ({sup 5}D{sub 0} → {sup 7}F{sub 2}) from the Eu{sup 3+}: CLZO phosphors under the excitation of 467 nm. Upon increasing the Eu{sup 3+} concentration, the photoluminescence performance has also increased remarkably. The optimized concentration of the Eu{sup 3+} was noticed at 12 mol%. Upon co-doping with Gd{sup 3+} ions to Eu{sup 3+}: CLZO phosphors, the red emission pertaining to Eu{sup 3+} was appreciably enhanced through energy transfer from Gd{sup 3+} to Eu{sup 3+} ions. The energy transfer mechanism was substantiated by several fluorescent methods such as lifetime decay dynamics and quantum efficiencies. Commission International de I’Echairage (CIE) 1931 chromaticity coordinates (x–y) calculated for singly doped and co-doped CLZO samples. The CIE coordinates were found to be (0.6644, 0.3355) and (0.6688, 0.3311) respectively, which were good consistent with the standard values of NTSC surprisingly. Correlated color temperature (CCT) value was evaluated for optimised co-doped sample and it was found to be between 2000–5000 K which could be more preferable red component for warm white light applications. The lifetime and quantum efficiency of the optimized co-doped sample have been evaluated as 1.102 ms and 69% respectively. The ravishing red emission of the Gd{sup 3+}/Eu{sup 3+}: CLZO phosphor spheres which suggests that these phosphor materials could be promising candidates for red luminescent optical devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Enabling high energy lithium metal batteries via single-crystal Ni-rich cathode material co-doping strategy

High-capacity Ni-rich layered oxides are promising cathode materials for secondary lithium-based battery systems. However, their structural instability detrimentally affects the battery performance during cell cycling. Here, we report an Al/Zr co-doped single-crystalline LiNi<:sub>0.88 Co 0.09 Mn 0.03 O 2 (SNCM) cathode material to circumvent the instability issue. We found that soluble Al ions are adequately incorporated in the SNCM lattice while the less soluble Zr ions are prone to aggregate in the outer SNCM surface layer. The synergistic effect of Al/Zr co-doping in SNCM lattice improve the Li-ion mobility, relief the internal strain, and suppress the Li/Ni cation mixing upon cycling at high cut-off voltage. These features improve the cathode rate capability and structural stabilization during prolonged cell cycling. In particular, the Zr-rich surface enables the formation of stable cathode-electrolyte interphase, which prevent SNCM from unwanted reactions with the non-aqueous fluorinated liquid electrolyte solution and avoid Ni dissolution. To prove the practical application of the Al/Zr co-doped SNCM, we assembled a 10.8 Ah pouch cell (using a 100 μm thick Li metal anode) capable of delivering initial specific energy of 504.5 Wh kg- 1 at 0.1 °C and 25 °C.

25 ENERGY STORAGE↗
DOE OSTI2015

Enhancing secondary yield of a diamond amplifier using a nitrogen layer

A thin nitrogen-doped layer less than 4% of the total thickness in diamond thin film amplifier is shown to reduce losses of generated secondaries to the back contact, generated by a high energy primary electron beam compared to a thin film without the substitutional nitrogen layer modification. Simulation indicates that the losses due to absorption of diffusing electrons by the back contact may be considerably reduced by a factor of 2 (depending on field across the film, width of the nitrogen layer, and boron doping level), thereby mitigating undesirable effects associated with trace amounts of boron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Plasmonic Ag nanocomposite phosphate glasses produced via γ-ray irradiation as reduction route

This paper reports on the impact of γ-ray irradiation (10, 100 kGy) on melt-quenched Ag + -doped phosphate glass and the effects of subsequent thermal processing leading to the production of plasmonic Ag nanocomposites. The γ-irradiated glasses were characterized alongside the pristine by differential scanning calorimetry (DSC), Raman spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, optical absorption, and photoluminescence (PL) spectroscopy. DSC characterization showed consistent glass transition temperatures (T g ) before and after γ-irradiation whereas the crystallization temperatures tended to decrease with increasing γ-ray dose. However, a lack of alteration of the glass network structure was supported by Raman spectroscopy. Room temperature EPR spectra clearly showed the formation of phosphorus oxygen hole center (POHC) defects in the undoped host, in addition to another doublet likely associated with a P 3 defect. The presence of paramagnetic silver species encompassing Ag 2+ and 107/109 Ag 0 atoms was also indicated in the silver-activated glass together with POHC defects. Optical absorption spectra were also consistent with the presence of various radiation-induced centers. Further analyzing the glass absorption edge via Tauc plots suggested the formation of electron center (EC) defects in γ-irradiated samples wherein the silver-doped glass exhibited decreasing band gap energies with increasing γ-ray dose. The PL characterization showed the silver-related radio-PL effect was induced exhibiting broad band emission with two maxima around 500 and 625 nm stemming from various molecular Ag$^{x+}_{n}$ clusters. Emission decay analyses revealed that the longer wavelength emission exhibited slower decay. The highest radiation dose of 100 kGy however resulted in weaker emission and faster decay kinetics attributed to energy transfer between the luminescent silver species and POHC defects. Finally subjecting the γ-irradiated Ag-doped glasses to heat treatment near the T g at 490 °C led to the development of the surface plasmon resonance of Ag nanoparticles (NPs) and the vanishing of the Ag$^{x+}_{n}$ clusters luminescence. In conclusion, the presence of the matrix-related EC defects was deemed accountable for the thermally induced reduction and consequent precipitation of Ag NPs making the plasmonic glasses attractive for photonic applications such as nonlinear optics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tuning the Magnetic Properties of ZnFe{sub 2}O{sub 4} Nanoparticles Through Partial Doping and Annealing

The aim of this study was to investigate the effect of annealing temperature and cobalt cation (Co{sup 2+}) doping on the magnetic properties of zinc ferrite (ZFO) nanoparticles. The nanoparticles were prepared through sol-gel combustion process with citric acid as the fuel. The obtained nanoparticles were annealed at several temperatures from 300 to 1000 °C for 2 h. Spinel formation was proved by X-ray diffraction (XRD) patterns, and the average crystallite size in all samples was estimated between 22 and 32 nm. It is worthwhile to mention that Fe{sub 2}O{sub 3} and ZnO are detected as the medium phases. Meanwhile, Fe{sub 2}O{sub 3} phase transformation to the other allotropes has happened around 400 °C and was characterized via the simultaneous thermal analysis (STA) and XRD. For higher annealing temperatures, diffusion has gradually been completed and, finally, the single phase of spinel structure was prepared at 1000 °C. In addition, field-emission scanning electron microscopy (FESEM) images revealed that the nanoparticle size after annealing was between 30 and 200 nm for the whole samples. The formation of the spinel phase was considered the most important factor on the magnetic properties of ZFO. Cobalt doping, annealing temperature, and also Fe{sub 2}O{sub 3} phase were the main factors on changing magnetic properties. Paramagnetic nanoparticles with higher coercivity for doped samples rather than un-doped samples have been obtained.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Electronic structure and magnetic properties in T 2 AlB 2 ( T = Fe, Mn, Cr, Co, and Ni) and their alloys

In this study, the electronic structure and intrinsic magnetic properties of Fe 2 AlB 2 -related compounds and their alloys have been investigated using density functional theory. For Fe 2 AlB 2 , the crystallographic a axis is the easiest axis, which agrees with experiments. The magnetic ground state of Mn 2 AlB 2 is found to be ferromagnetic in the basal ab plane, but antiferromagnetic along the c axis. All 3d dopings considered decrease the magnetization and Curie temperature in Fe 2 AlB 2 . Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in Fe 2 AlB 2 than hole doping with Mn or Cr. However, a larger amount of Mn doping on Fe 2 AlB 2 promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in Fe 2 AlB 2 : the magnetization has a much stronger dependence on the lattice parameter c than on a or b, which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Chemical kinetic interactions and sensitivity analyses for 2-ethylhexyl nitrate-doped PRF91 using a reduced mechanism

A numerical and experimental investigation about the chemical kinetic interactions between 2-ethylhexylnitrate (EHN) and PRF91 was performed in this study. Rapid compression machine experiments were conducted to investigate the effect of EHN on the autoignition reactivity of the fuel, and a reduced chemical kinetic mechanism was developed including an EHN sub-model. Experiments showed that the ignition delay decreases as the fuel is doped with EHN, but the effect of the doping level of EHN on the ignition is highly non-linear. Moreover, experiments showed that the EHN effectiveness is lowest during the transition between the low-temperature regime and the negative temperature coefficient (NTC) regime, and it rapidly increases as the temperature increases. Both detailed and (developed) reduced mechanisms were validated against the experimental results, allowing a more in-depth EHN-fuel chemistry study. Additionally, ignition delay sensitivity and EHN effectiveness sensitivity analyses were performed with the reduced mechanism to identify the reactions that control the interaction between EHN and the fuel. As the result, EHN thermal decomposition is only relevant for very low temperatures. The chemistry of EHN-doped fuel is more sensitive to intermediate temperature reactions than that of straight fuel, especially at lower temperatures, due to the effect of EHN on the NTC behavior of the fuel. Finally, the chemistry of EHN-doped fuel is very sensitive to NO 2 -to-NO reactions, especially at high temperatures, because these reactions transform the NO 2 generated by EHN into NO, which is a very effective fuel reactivity enhancer.

2-ethylhexyl nitrate↗
DOE OSTI2018

Effect of Preparation Conditions on the Structure and Magnetic Properties of Metal-Doped Magnesium Ferrites Synthesized From Laterite Leaching Solutions

In this paper, metal-doped magnesium ferrites (MgFe{sub 2}O{sub 4}) were synthesized from laterite leaching solutions using a coprecipitation-calcination method. The as-synthesized samples were characterized by x-ray diffraction (XRD), Fourier transform infrared spectrometer (FTIR), and physical property measurement system (PPMS) to determine the structure and magnetic properties. The effects of preparation conditions including precipitant reagents and metal ion concentrations in the laterite leaching solutions on the as-prepared spinel ferrites were investigated systematically. It is indicated that Ni–Co–Mn-doped MgFe{sub 2}O{sub 4} and Mn–Al–Cr-doped MgFe{sub 2}O{sub 4} could be synthesized from laterite leaching solutions by using sodium hydroxide (NaOH) and ammonia solution (NH{sub 3}⋅H{sub 2}O) as precipitant reagent, respectively. By adjusting the metal ion concentrations in the laterite leaching solutions, Ni–Co–Mn-doped MgFe{sub 2}O{sub 4} with different substitution contents were obtained. With the Ni and Mn substitution content increasing, the lattice constant and average grain size decreased, while x-ray density increased correspondingly. Magnetic property tests indicated that all the as-prepared samples exhibited typical ferrimagnetic behavior at room temperature, and the saturation magnetization (Ms) depended on the Ni, Co, and Mn substitution content. Specifically, the Ms and Hc values of the as-prepared metal-doped MgFe{sub 2}O{sub 4} sample with optimum substitution content of 0.185 could reach 33.22 emu g{sup −1} and 53 Oe, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

First-principles study of roles of Cu and Cl in polycrystalline CdTe

Cu and Cl treatments are important processes to achieve high efficiency polycrystalline cadmium telluride (CdTe) solar cells, thus it will be beneficial to understand the roles they play in both bulk CdTe and CdTe grain boundaries (GBs). Using first-principles calculations, we systematically study Cu and Cl-related defects in bulk CdTe. We find that Cl has only a limited effect on improving p-type doping and too much Cl can induce deep traps in bulk CdTe, whereas Cu can enhance p-type doping of bulk CdTe. In the presence of GBs, we find that, in general, Cl and Cu will prefer to stay at GBs, especially for those with Te-Te wrong bonds, in agreement with experimental observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Diffusion and recrystallization of B implanted in crystalline and pre-amorphized Ge in the presence of F

Although the diffusion control and dopant activation of Ge p-type junctions are straightforward when using B{sup +} implantation, the use of the heavier BF{sub 2}{sup +} ions or even BF{sup +} is still favored in terms of shallow junction formation and throughput—because implants can be done at higher energies, which can give higher beam currents and beam stability—and thus the understanding of the effect of F co-doping becomes important. In this work, we have investigated diffusion and end-of-range (EOR) defect formation for B{sup +}, BF{sup +}, and BF{sub 2}{sup +} implants in crystalline and pre-amorphized Ge, employing rapid thermal annealing at 600 °C and 800 °C for 10 s. It is demonstrated that the diffusion of B is strongly influenced by the temperature, the presence of F, and the depth of amorphous/crystalline interface. The B and F diffusion profiles suggest the formation of B–F complexes and enhanced diffusion by interaction with point defects. In addition, the strong chemical effect of F is found only for B in Ge, while such an effect is vanishingly small for samples implanted with F alone, or co-implanted with P and F, as evidenced by the high residual F concentration in the B-doped samples after annealing. After 600 °C annealing for 10 s, interstitial-induced compressive strain was still observed in the EOR region for the sample implanted with BF{sup +}, as measured by X-ray diffraction. Further analysis by cross-sectional transmission electron microscopy showed that the {311} interstitial clusters are the majority type of EOR defects. The impact of these {311} defects on the electrical performance of Ge p{sup +}/n junctions formed by BF{sup +} implantation was evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗