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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

DFT study of Al doped armchair SWCNTs

Electronic properties of endohedrally doped armchair single-walled carbon nanotubes (SWCNTs) with a chain of six Al atoms have been studied using ab-initio density functional theory. We investigate the binding energy/atom, ionization potential, electron Affinity and Homo-Lumo gap of doped armchair SWNTs from (4,4) to (6,6) with two ends open. BE/dopant atom and ionization potential is maximum for (6, 6) doped armchair carbon nanotube; suggest that it is more stable than (4, 4) and (5, 5) doped tubes. HOMO - LUMO gap of Al doped arm chair carbon nanotubes decreases linearly with the increase in diameter of the tube. This shows that confinement induce a strong effect on electronic properties of doped tubes. These combined systems can be used for future nano electronics. The ab–initio calculations were performed with SIESTA code using generalized gradient approximation (GGA).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Conducting Polymer: Polyaniline

Electronically conductive polymers composites have gained tremendous attention over the last decade due to their unique properties for various applications such as rechargeable batteries, electromagnetic shielding, sensors and electronic devices. Polyaniline has been one of the most popular conducting polymer for the past fifty years. It has low density, good environmental stability, moderate conductivity and is considered as one of the most promising electrically conducting polymers. Polyaniline exists in three forms (Fig. 1): Leucoemeraldine, pernigraniline, and emeraldine. Leucoemeraldine is the fully reduced state and is white/clear colorless. Pernigraniline is the fully oxidized state with imine links instead of amine links and is blue/violet. The emeraldine form of polyaniline, often referred as emeraldine base (EB), is neutral and blue. When EB is doped, it turns green and is called emeraldine salt (ES) with the imine nitrogens protonated by an acid. EB delocalizes to the trapped diiminoquinone-diaminobenzene state, which is highly electrically conducting. Emeraldine base is regarded as the most useful form of polyaniline due to its high stability at room temperature. In this experiment, EB is doped with two different protonic acids (Fig. 3), 2-Acrylamido-2-methylpropane sulfonic acid (AMPSA) and camphorsulfonic acid (CSA), to compare the effectiveness of the dopants. The doped EB (ES) is later casted into films with a new resin to produce new polyaniline conductive composites and their conductivities are being studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High-field/high-frequency electron spin resonances of Fe-doped β − Ga 2 O 3 by terahertz generalized ellipsometry: Monoclinic symmetry effects

We demonstrate detection and measurement of electron paramagnetic spin resonances (EPR) of iron defects in β − Ga 2 O 3 utilizing generalized ellipsometry at frequencies between 110 and 170 GHz. The experiments are performed on an Fe-doped single crystal in a free-beam configuration in reflection at 45 ∘ and magnetic fields between 3 and 7 T. In contrast with low-field, low-frequency EPR measurements, we observe all five transitions of the s = 5 / 2 high-spin state Fe 3 + simultaneously. We confirm that ferric Fe 3 + is predominantly found at octahedrally coordinated Ga sites. We obtain the full set of fourth-order monoclinic zero-field splitting parameters for both octahedrally and tetrahedrally coordinated sites by employing measurements at multiple sample azimuth rotations. The capability of high-field EPR allows us to demonstrate that simplified second-order orthorhombic spin Hamiltonians are insufficient, and fourth-order terms as well as consideration of the monoclinic symmetry are needed. These findings are supported by computational approaches based on density-functional theory for second-order and on ligand-field theory for fourth-order parameters of the spin Hamiltonian. Terahertz ellipsometry is a way to measure spin resonances in a cavity-free setup. Its possibility of varying the probe frequency arbitrarily without otherwise changing the experimental setup offers unique means of truly disentangling different components of highly anisotropic spin Hamiltonians. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2015

Ammonia sensing properties of V-doped ZnO:Ca nanopowders prepared by sol–gel synthesis

V-doped ZnO:Ca nanopowders with different V loading were prepared by sol–gel synthesis and successive drying in ethanol under supercritical conditions. Characterization data of nanopowders annealed at 700 °C in air, revealed that they have the wurtzite structure. Raman features of V-doped ZnO:Ca samples were found to be substantially modified with respect to pure ZnO or binary ZnO:Ca samples, which indicate the substitution of vanadium ions in the ZnO lattice. The ammonia sensing properties of V-doped ZnO:Ca thick films were also investigated. The results obtained demonstrate the possibility of a fine tuning of the sensing characteristics of ZnO-based sensors by Ca and V doping. In particular, their combined effect has brought to an enhanced response towards NH{sub 3} compared to bare ZnO and binary V-ZnO and Ca-ZnO samples. Raman investigation suggested that the presence of Ca play a key role in enhancing the sensor response in these ternary composite nanomaterials. - Graphical abstract: V-doped ZnO:Ca nanopowders prepared by sol–gel synthesis possess enhanced sensing characteristics towards NH{sub 3} compared to bare ZnO. - Highlights: • V-doped ZnO:Ca nanopowders with different V loading were prepared by sol–gel synthesis. • Raman features of V-doped ZnO:Ca samples indicate the substitution of V ions in the ZnO lattice. • Combined effects of dopants have brought to an enhanced response to NH{sub 3} compared to ZnO. • Ca play a key role in enhancing the sensor response of ternary V-doped ZnO:Ca composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Steam reforming of simulated bio-oil on K-Ni-Cu-Mg-Ce-O/Al 2 O 3 : The effect of K

Steam reforming of simulated bio-oil (ethanol, acetone, phenol, and acetic acid) and phenol has been studied on K-Ni-Cu-Mg-Ce-O/Al 2 O 3 composite catalysts. Complementary characterization techniques, such as nitrogen sorption, XRD, H2-TPR, H2-TPD, CO-TPD, CO-DRIFTS, and in situ XPS, were used to correlate surface structure and functionality to catalytic performance of potassium (K) doped catalysts. K doping of the Ni-Cu-Mg-Ce-O/Al 2 O 3 catalyst created a Ni°/Ni 2+ mixed active phase, which not only enhanced steam reforming activity, but also suppressed the methanation reaction. In addition, K doping changed the surface acid-basic properties of the catalyst, which instead favor the water-gas shift reaction. With the combination of these effects, K doping of Ni-Cu-Mg-Ce-O/Al 2 O 3 catalysts led to higher C1 yield and much lower methane formation, favoring hydrogen production in steam reforming of both phenol and simulated bio-oil.

Yu, Ning↗
DOE OSTI2016

Investigation of structural and electrical transport properties in Ti doped Sr{sub 2}IrO{sub 4}

Effects of Ti substitution at Ir-site on structural and electrical properties are studies in Sr{sub 2}IrO{sub 4}. Structural investigation has been done using x-ray powder diffraction and allied Rietveld analysis for all the samples. While there is no structural phase transition but the lattice parameters evolve with Ti doping. Resistivity measurements show an insulating behavior for all the samples. Data show resistivity increases drastically with Ti doping. The increase in resistivity is understood to arise due to dilution of Ir-O-Ir network as well as tuning of electronic correlation effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

GaN vertical-channel junction field-effect transistors with regrown p-GaN by metal organic chemical vapor deposition (MOCVD)

Fabricating a vertical-channel junction field-effect transistor includes forming an unintentionally doped GaN layer on a bulk GaN layer by metalorganic chemical vapor deposition, forming a Cr/SiO 2 hard mask on the unintentionally doped GaN layer, patterning a fin by electron beam lithography, defining the Cr and SiO 2 hard masks by reactive ion etching, improving a regrowth surface with inductively coupled plasma etching, removing hard mask residuals, regrowing a p-GaN layer, selectively etching the p-GaN layer, forming gate electrodes by electron beam evaporation, and forming source and drain electrodes by electron beam evaporation. The resulting vertical-channel junction field-effect transistor includes a doped GaN layer, an unintentionally doped GaN layer on the doped GaN layer, and a p-GaN regrowth layer on the unintentionally doped GaN layer. Portions of the p-GaN regrowth layer are separated by a vertical channel of the unintentionally doped GaN layer.

Zhao, Yuji↗
DOE OSTI2014

Pulsed laser deposition of Li–N dual acceptor in p-ZnO:(Li, N) thin film and the p-ZnO:(Li, N)/n-ZnO homojunctions on Si(100)

This article showed the p-type ZnO thin films which were co-doped with different components of Li and N by pulsed laser deposition (PLD) on Si(111) substrates. According to Hall-effect data, the Li-N co-doped ZnO:(Li, N) exhibited stable room-temperature p-type behavior. Combining the XRD, UV-vis transmittance spectrum, and Hall-effect data, the preferable preparation condition was proposed for growing high quality p-type ZnO:(Li, N) film with comparatively low resistivity of 0.09 Ω cm and relatively high carrier concentration of 2.64 × 10{sup 17} cm{sup −3}, which were obtained at 0.1 at. % lithium composition. Furthermore, compared with the photoluminescence spectrum of ZnO:(Li) with ZnO:(Li, N) thin film, the existence of Li–N dual acceptor, which activated the acceptor in ZnO:(Li, N) thin film, was confirmed. On the basis of these, the p-ZnO:(Li, N)/n-ZnO homojunctions on Si(100) substrate was realized by PLD. All these data proved that Li-N dual acceptor would be effective when activated by PLD doping and this approach was feasible to realize the physical device homojunctions on Si substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2015

High Thermoelectric Performance by Convergence of Bands in IV-VI Semiconductors, Heavily Doped PbTe, and Alloys/Nanocomposites

The present invention teaches an effective mechanism for enhancing thermoelectric performance through additional conductive bands. Using heavily doped p-PbTe materials as an example, a quantitative explanation is disclosed, as to why and how these additional bands affect the figure of merit. A high zT of approaching 2 at high temperatures makes these simple, likely more stable (than nanostructured materials) and Tl-free materials excellent for thermoelectric applications.

Snyder, G. Jeffrey↗
DOE OSTI2014

Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures

Zinc oxide is often used as a popular inexpensive transparent conducting oxide. Here, we employ density functional theory and local density approximation to examine the effects of quantum confinement in doped nanocrystals of this material. Specifically, we examine the addition of Ga and Al dopants to ZnO nanocrystals on the order of 1.0 nm. We find that the inclusion of these dopants is energetically less favorable in smaller particles and that the electron binding energy, which is associated with the dopant activation, decreases with the nanocrystal size. We find that the introduction of impurities does not alter significantly the Kohn-Sham eigenspectrum for small nanocrystals of ZnO. The added electron occupies the lowest existing state, i.e., no new bound state is introduced in the gap. We verify this assertion with hybrid functional calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Increased p-type conductivity through use of an indium surfactant in the growth of Mg-doped GaN

We have examined the effect of an indium surfactant on the growth of p-type GaN by ammonia-based molecular beam epitaxy. p-type GaN was grown at temperatures ranging from 700 to 780 °C with and without an indium surfactant. The Mg concentration in all films in this study was 4.5–6 × 10{sup 19} cm{sup −3} as measured by secondary ion mass spectroscopy. All p-type GaN films grown with an indium surfactant had higher p-type conductivities and higher hole concentrations than similar films grown without an indium surfactant. The lowest p-type GaN room temperature resistivity was 0.59 Ω-cm, and the highest room temperature carrier concentration was 1.6 × 10{sup 18} cm{sup −3}. Fits of the temperature-dependent carrier concentration data showed a one to two order of magnitude lower unintentional compensating defect concentration in samples grown with the indium surfactant. Samples grown at higher temperature had a lower active acceptor concentration. Improvements in band-edge luminescence were seen by cathodoluminescence for samples grown with the indium surfactant, confirming the trends seen in the Hall data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Exchange bias effect in Bi{sub 2}Fe{sub 3}AlO{sub 9} ceramics

The exchange bias (EB) effect is observed in Bi{sub 2}Fe{sub 3}AlO{sub 9} polycrystalline ceramics. The EB field (H{sub EB}), vertical magnetization shift, and coercive field show a strong dependence on the cooling fields. When a larger applied field is used to measure the hysteresis loop, the EB effect is suppressed. The induced spin-glass-like phase via Al{sup 3+} doping is responsible for the EB effect below the spin-glass temperature (T{sub SG}) of ∼25 K. Moreover, the H{sub EB} varies nonmonotonically with temperature above T{sub SG}, which is interpreted using a random field model with the exchange coupling between ferromagnetic clusters and an antiferromagnetic phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Substitutional doping of 2D transition metal dichalcogenides for device applications: Current status, challenges and prospects

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as a class of materials with exceptional electronic, optical, and mechanical properties, making them highly tunable for diverse applications in nanoelectronics, optoelectronics, and catalysis. Here, this review focuses on substitutional doping of TMDs, a key strategy to tailor their properties and enhance device performance, with a focus on its applications over the past five years (2019–2024). We delve into both theoretical and experimental doping approaches, including established methods like chemical vapor transport (CVT) and chemical vapor deposition (CVD) alongside liquid phase exfoliation (LPE) and post-synthesis treatments. Advanced growth techniques are also explored. Challenges like dopant uniformity, concentration control, and stability are addressed. The influence of various dopants on the electronic band structure, carrier concentration, and defect engineering is analyzed in detail. We further explore recent advancements in utilizing doped TMDs for field-effect transistors (FETs), photodetectors, sensors, photovoltaics, optoelectronic devices, energy storage and conversion, and even quantum computers. By examining both the potential and limitations of substitutional doping, this review aims to propel future research and technological advancements in this exciting field.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Symmetric Kondo Lattice States in Doped Strained Twisted Bilayer Graphene

We use the topological heavy fermion (THF) model and its Kondo lattice (KL) formulation to study the possibility of a symmetric Kondo (SK) state in twisted bilayer graphene. Via a large-N approximation, we find a SK state in the KL model at fillings v = 0,±1,±2 where a KL model can be constructed. In the SK state, all symmetries are preserved and the local moments are Kondo screened by the conduction electrons. At the mean-field level of the THF model at v = 0,±1,±2,±3 we also find a similar symmetric state that is adiabatically connected to the symmetric Kondo state. We study the stability of the symmetric state by comparing its energy with the ordered (symmetry-breaking) states found in [H. Hu et al., Phys. Rev. Lett. 131, 026502 (2023)., Z.-D. Song and B. A. Bernevig, Phys. Rev. Lett. 129, 047601 (2022).] and find the ordered states to have lower energy at v = 0,±1,±2. However, moving away from integer fillings by doping the light bands, our mean-field calculations find the energy difference between the ordered state and the symmetric state to be reduced, which suggests the loss of ordering and a tendency toward Kondo screening. In order to include many-body effects beyond the mean-field approximation, we also performed dynamical mean-field theory calculations on the THF model in the nonordered phase. The spin susceptibility follows a Curie behavior at v = 0,±1,±2 down to ~2 K where the onset of screening of the local moment becomes visible. This hints to very low Kondo temperatures at these fillings, in agreement with the outcome of our mean-field calculations. At noninteger filling v = ±0.5,±0.8,±1.2 dynamical mean-field theory shows deviations from a 1/T susceptibility at much higher temperatures, suggesting a more effective screening of local moments with doping. Lastly, we study the effect of a C 3⁢z -rotational-symmetry-breaking strain via mean-field approaches and find that a symmetric phase (that only breaks C 3⁢z symmetry) can be stabilized at sufficiently large strain at v = 0,±1,±2. Our results suggest that a symmetric Kondo phase is strongly suppressed at integer fillings, but could be stabilized either at noninteger fillings or by applying strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Weak ferromagnetism and nanodimensional ferroelectric domain structure stabilized in the polar phase of Bi{sub 1−x}Nd{sub x}FeO{sub 3} multiferroics via Ti doping

Crystal structure, microstructure, local ferroelectric, and magnetic properties of the Bi{sub 0.9}Nd{sub 0.1}Fe{sub 1−x}Ti{sub x}O{sub 3} samples have been investigated at room temperature to reveal the effect of Ti{sup 4+} doping on the multiferroic behavior of the lanthanide-modified compound representing a polar (space group R3c) antiferromagnetic phase of the Bi{sub 1−x}Ln{sub x}FeO{sub 3} perovskites. Ti doping results in a gradual suppression of the rhombohedral distortions, however, symmetry of the crystal structure remains the same in the entire concentration range allowing the single-phase perovskites to be obtained (x ≤ 0.08). The doping tends to reduce existing lone-pair cation-driven polar displacements, thus giving rise to a decrease of the ferroelectric polarization in the Bi{sub 0.9}Nd{sub 0.1}Fe{sub 1−x}Ti{sub x}O{sub 3} (x→0.08) series. A drastic (from ∼10 μm for x = 0 to ∼1 μm for 0.02 ≤ x ≤ 0.08) decrease of the average grain size induced by the doping is accompanied by the formation of a ferroelectric domain structure with the average domain width of ∼40 nm. Finally, the doping was shown to induce an antiferromagnetic to weak ferromagnetic transformation. The maximum remanent magnetization observed in the Bi{sub 0.9}Nd{sub 0.1}Fe{sub 1−x}Ti{sub x}O{sub 3} series at x ∼ 0.05 coincides with the locked magnetization releasing upon the magnetic field-induced suppression of the magnetic cycloid in pure BiFeO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Ordering in GaAs co-doped with Bi and N

Introducing only a few atomic percent of Bi or N in GaAs has a large effect on the band gap of the material. Specifically Bi doped GaAs shows potential for local band gap engineering in optoelectronic applications. The incorporation of Bi and N into GaAs is difficult due to strain effects. In this work we study the ordering of these dopants at the atomic scale in order to get a better understanding of the behavior of these dopants in the host lattice. Cross-sectional scanning tunneling microscopy is used to find the exact position of Bi and N dopants in the GaAs matrix, allowing us to study both their nearest neighbor pair occurrences and pair correlation functions. An attractive interaction between Bi dopants at short ranges (1-2 nm) is found and a similar effect is observed between N dopants. Here, we find a repulsive interaction with a similar length scale between Bi and N dopants. A similar repulsion is found in the Bi-N nearest neighbor pairs. Density functional theory is used to calculate the different nearest neighbor pair energies and test these results to the experimental pair occurrences. It is concluded from the experimental and theoretical results that the growth conditions and N inclusion greatly affects the Bi distribution in GaAs.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Effect of water on hydrogen permeability

Doping of hydrogen with CO or CO2 was developed to reduce hydrogen permeation in Stirling engines by forming low permeability oxide coatings in the heater tubes. An end product of this process is water - which can condense in the cold parts of the engine system. If the water vapor is reduced to a low enough level, the hydrogen can reduce the oxide coating resulting in increased permeability. The equilibrium level of water (oxygen bearing gas) required to avoid reduction of the oxide coating was investigated. Results at 720 C and 13.8 MPa have shown that: (1) pure hydrogen will reduce the coating; (2) 500 ppm CO (500 ppm water equivalent) does not prevent the reduction; and (3) 500 ppm CO2 (1000 ppm water) appears to be close to the equilibrium level. Further tests are planned to define the equilibrium level more precisely and to extend the data to 820 C and 3.4, 6.9, and 13.8 MPa.

Hulligan, D. D.↗