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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Effects of substrate misorientation and background impurities on electron transport in molecular-beam-epitaxial grown GaAs/AlGaAs modulation-doped quantum-well structures

The effects of substrate misorientation off the (001) plane and of background impurities on electron transport in MBE-grown GaAs/AlGaAs modulation-doped superlattice-buffered quantum-well structures were investigated. Low-field transport data were obtained on GaAs/AlGaAs structures grown on substrates oriented 0, 2, 4, and 6.5 deg off the (001) plane towards either (111)A or (111)B. It is shown that the low-field two-dimensional electron gas (2DEG) mobility is a function of the angle and direction of the substrate orientation, and that the 2DEG mobility is a function of the direction of the applied electric field in the GaAs quantum well. The anisotropy in the 2DEG mobility is also a function of the tilt angle and tilt azimuth direction of the substrate from the (001) plane. In addition, it is shown that the amount of interface scattering from the inverted interface is a sensitive function of the amount of background impurities in the MBE machine.

Radulescu, D. C.↗
DOE OSTI2016

Lithium doping on covalent organic framework-320 for enhancing hydrogen storage at ambient temperature

Density Functional Theory (DFT) combines with grand canonical Monte Carlo (GCMC) simulations are performed to explore the effect of Li doping on the hydrogen storage capability of COF-320. The results show that the interaction energy between the H{sub 2} and the Li-doped COF-320 is about three times higher than that of pristine COF-320. GCMC simulations are employed to study the hydrogen uptake of Li-doped COF-320 at ambient temperature, further confirm that the lithium doping can improve the hydrogen uptake at ambient temperature. Our results demonstrate that Li-doped COFs have good potential in the field of hydrogen storage. - Graphical abstract: Fig. 1. The optimized cluster model used here to represent the COF-320 and possible adsorption sites (A, B, C) for adsorption of metals in the COF-320. The dangling bonds are terminated by H atoms. C, H, and N atoms are shown as gray, white, and blue colors, respectively. Fig. 2. The adsorption isotherm of H{sub 2} in the pristine and Li-doped COF-320 at 298 K. - Highlights: • The binding sites of single and two lithium atoms in COF-320 were studied. • The interaction energy between the H{sub 2} and the Li-doped COF-320 is about three times higher than that of pristine COF-320. • H{sub 2} uptakes on the Li-doped COFs obtain significant improvement at ambient temperature. • Lithium-doping is a successful strategy for improving hydrogen uptake.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electron Effective Mass and Momentum Relaxation Time in One-Sided δ-Doped PHEMT AlGaAs/InGaAs/GaAs Quantum Wells with High Electron Density

Using the Shubnikov–de Haas effect, the dependences of electron effective mass m* and transport and quantum momentum relaxation times in Al{sub 0.25}Ga{sub 0.75}As/In{sub 0.2}Ga{sub 0.8}As/GaAs pseudomorphic quantum wells with one-sided silicon δ-doping on the electron density in the range of (1.1–2.6) × 1012 cm{sup –2} have been established. Nonparabolicity coefficient m* in the linear approximation was found to be 0.133m{sub 0}/eV. Both the transport and quantum momentum relaxation times depend nonmonotonically on Hall electron density nH, which is related to the competition between growth mechanisms of the Fermi momentum and the increasing contribution of large-angle scattering with increasing donor concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Hybrid Doping Strategy with High‐Entropy Cu/Fe Surface Modification and Zr Bulk Incorporation for Ni‐Rich Cathodes

A hybrid doping strategy combining Zr 4+ bulk doping with high-entropy Cu 2+ /Fe 3+ surface doping is developed to enhance the structural and interfacial stability of Ni-rich layered oxide cathodes. Cu and Fe are selectively introduced at the particle surface via a surface-selective ion-exchange process, forming a ≈15 nm Fe-rich layer while preserving the layered framework. Compared to the pristine cathode, the hybrid sample exhibits significantly improved electrochemical performance in both half-cell and full-cell configurations. In half-cells, the hybrid retains 88.5% and 90.2% after 100 cycles at 1C under 4.6 and 4.5 V, respectively. During high-voltage full-cell cycling, the hybrid cathode maintains over 80% capacity retention, whereas the pristine counterpart retains less than 10% under identical conditions over the same cycling period. XPS, EELS, and DEMS analyses confirm improved oxygen retention, suppressed gas evolution, and stable surface chemistry, while DFT calculations indicate enhanced Me–O bonding in the selected Fe 0.75 Cu 0.25 (Mn 1/16 Co 2/16 Ni 13/16 )O 2 surface composition, which is identified through DFT-calculated mixing energy reaching a minimum at this ratio, indicating the most thermodynamically favorable configuration. In conclusion, these results demonstrate the effectiveness of this hybrid doping strategy in mitigating coupled degradation pathways in Ni-rich cathodes.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Comparing Experimental Phase Behavior of Ion-Doped Block Copolymers with Theoretical Predictions Based on Selective Ion Solvation

The effects of salt-doping on the morphological behavior of block copolymers are well established but remain poorly understood, partially because of the challenge of resolving electrostatics in a heterogeneous medium with low average permittivity. By employing a recently developed field theory, we analyze the phase behavior of polystyrene-b-poly(ethylene oxide) (SEO) copolymers doped with lithium bis(trifluoromethanesulfonyl)imide salts (LiTFSI). Using a single fitting parameter, the ionic solvation radius, we obtain qualitative agreement between our theory and experimental data over a range of polymer molecular weights and copolymer compositions. Such agreement supports and highlights the need of solvation free energy to accurately describe the self-assembly of ion-doped block copolymers and demonstrates that experimentally observed dependence on molecular weight, not present in neutral block copolymers, can be rationalized by solvation effects. Overall, morphological variations are stronger than those predicted by the leading, linear order theory but can be captured by the full model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Magnetic Features of Boron Doping on Hf{sub 2}Co{sub 11} Thin Films

The effect of boron (B) doping on the structural and magnetic properties is studied systematically in the Hf{sub 2}Co{sub 11} thin films. The modified crystal microstructure and annealing process enhanced the coercive field up to 1754 Oe. In order to obtain superior magnetic properties, the optimum doping ratios should be properly controlled attentively. To identify the structure, B-doped Hf{sub 2}Co{sub 11} thin films were investigated by temperature-dependent X-ray diffraction analysis for the first time. The hard magnetic phase of Hf{sub 2}Co{sub 11}B{sub x} thin films was formed to orthorhombic phase with some Co impurities and had a crystallization temperature around 823 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Negative Oxygen Isotope Effect in Manganites with an Ordered Cation Arrangement in a High Magnetic Field

The oxygen isotope effect in PrBaMn{sub 2}{sup 16-18} O{sub 5.97} manganite with an ordered cation arrangement is studied. The field dependences of magnetic susceptibility and magnetization are measured in the temperature range 100–270 K and magnetic fields up to 32 T. A significant increase in the temperature of the spin-reorientation antiferromagnet–ferromagnet phase transition is detected in samples enriched in heavy oxygen {sup 18}O (negative isotope effect). The transition temperature and the isotope effect depend strongly on the magnetic field. An H–T phase diagram is plotted for samples with various isotope compositions. An analysis of the experimental results demonstrates that the detected negative isotope effect and the giant positive isotope effect revealed earlier in doped manganites have the same nature. The mechanisms of appearance of isotope effects are discussed in terms of the double exchange model under a polaron narrowing of the free carrier band.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Suppression of hybridization by Cd doping in CeCoIn 5

The interaction between superconductivity and magnetism in heavy fermion compounds has remained a challenge ever since the discovery of unconventional superconductivity in such systems. The heavy fermion Ce T In 5 ( T = Co,Rh,Ir) family offers a good platform to study the relationship between superconductivity and magnetism, whose ground state can be easily tuned by chemical doping, making the ambient-pressure experimental techniques like angle-resolved photoemission spectroscopy possible to address this old but engaging question. By Cd doping, the superconducting state of CeCoIn 5 can be smoothly tuned to an antiferromagnetic ground state, which can be reversed by applying pressure. In this study, we present an electronic structure study of CeCo ( In 0.85 Cd 0.15 ) 5 with an antiferromagnetic ground state and the results are compared with CeCoIn 5 . We found that the hybridization strength between the f electrons and conduction electrons in CeCoIn 5 has been suppressed by Cd doping, but still the Fermi surface includes a significant contribution from the Ce f electrons. Our results find that the electronic tuning effect by Cd doping arises from the change in the hybridization strength between the Ce f electrons and conduction electrons caused by the Cd dopant, and the subtle interplay between itinerancy and localization of the f electrons determines the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

X-ray Nanoimaging of Crystal Defects in Single Grains of Solid-State Electrolyte Li 7–3x Al x La 3 Zr 2 O 12

All-solid-state lithium batteries promise significant improvements in energy density and safety over traditional liquid electrolyte batteries. The Al-doped Li 7 La 3 Zr 2 O 12 (LLZO) solid-state electrolyte shows excellent potential given its high ionic conductivity and good thermal, chemical, and electrochemical stability. Nevertheless, further improvements on electrochemical and mechanical properties of LLZO call for an in-depth understanding of its local microstructure. Here, we employ Bragg coherent diffractive imaging to investigate the atomic displacements inside single grains of LLZO with various Al-doping concentrations, resulting in cubic, tetragonal, and cubic-tetragonal mixed structures. We observe coexisting domains of different crystallographic orientations in the tetragonal structure. We further show that Al doping leads to crystal defects such as dislocations and phase boundaries in the mixed- and cubic-phase grain. This study addresses the effect of Al doping on the nanoscale structure within individual grains of LLZO, which is informative for the future development of solid-state batteries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1988

Increased effective barrier heights in Schottky diodes by molecular-beam epitaxy of CoSi2 and Ga-doped Si on Si(111)

Increasing the effective Schottky-barrier height of epitaxial CoSi2/Si(111) diodes by the use of thin, highly doped Si layers in close proximity to the metal-semiconductor interface has been studied. Intrinsic Si, Si doped by coevaporation of Ga, and epitaxial CoSi2 layers have all been grown in the same molecular-beam epitaxy system. Current-voltage and photoresponse characterization yield barrier heights ranging from 0.61 eV for a sample with no p(+) layer to 0.89 eV for a sample with a 20-nm-thick p(+) layer. These results are compared to theoretical values based on a one-dimensional solution of Poisson's equation under the depletion approximation.

Fathauer, R. W.↗
DOE OSTI2023

Absence of mixed valency for Pr in pristine and hole-doped PrNiO 2

Infinite-layer nickelates (𝑅⁢NiO 2 ) exhibit some distinct differences as compared to cuprate superconductors, leading to a debate concerning the role of rare-earth ions (𝑅=La,Pr,Nd) in the low-energy many-body physics. Although rare-earth 4⁢𝑓 orbitals are typically treated as inert “core” electrons in studies, this approximation has been questioned. An active participation of 4⁢𝑓 states is most likely for PrNiO 2 based on an analogy to cuprates where Pr cuprates differ significantly from other cuprates. Here, we adopt density functional plus dynamical mean-field theory to investigate the role of Pr 4⁢𝑓 orbitals and more generally the correlated electronic structure of PrNiO 2 and its hole-doped variant. We find that the Pr 4⁢𝑓 states are insulating and show no evidence for either a Kondo resonance or Zhang-Rice singlet formation as they do not have any hybridization channels near the Fermi energy. The biggest effects of hole doping are to shift the Pr 5⁢𝑑 and 4⁢𝑓 states further away from the Fermi energy whereas enhancing the Ni 3⁢𝑑−O 2⁢𝑝 hybridization, thus, reducing correlation effects as the O 2⁢𝑝 states get closer to the Fermi energy. We again find no evidence for either Kondo or Zhang-Rice physics for the 4⁢𝑓 states upon hole doping. Finally, we conclude by commenting on implications for other reduced valence nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Understanding the Electrochemical Mechanisms Induced by Gradient Mg 2+ Distribution of Na-Rich Na 3+ x V 2– x Mg x (PO 4 ) 3 /C for Sodium Ion Batteries

Metal-ion doping can improve the electrochemical performance of Na 3 V 2 (PO 4 ) 3 . However, the reason for the enhanced electrochemical performance and the effects of cation doping on the structure of Na 3 V 2 (PO 4 ) 3 have yet been probed. Herein, Mg 2+ is doped into Na 3 V 2 (PO 4 ) 3 /C according to the first-principles calculation. The results indicate that Mg 2+ prefers to reside in the V site and an extra electrochemical active Na + is introduced to the Na 3 V 2 (PO 4 ) 3 /C crystal to maintain the charge balance. The distribution of Mg 2+ in the particle of Na 3 V 2 (PO 4 ) 3 /C is further studied by electrochemical impedance spectroscopy. We find that the highest distribution of Mg 2+ on the surface of the particles leads to facile surface electrochemical reactions for Mg 2+ -doped samples, especially at high rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Enhancing Dihydrogen Interaction of a Zirconium Metal–Organic Framework by Metal Doping

Advancing efficient hydrogen storage technologies is essential for enabling a sustainable energy future, especially in onboard applications. While hydrogen offers high gravimetric energy density and zero-emission combustion, its low volumetric energy density presents significant storage challenges. Metal-organic frameworks (MOFs), well known for their tunable porosity and high surface areas, have emerged as promising candidates for adsorption-based hydrogen storage. This study investigated a chemically robust zirconium-based MOF, MOF-808, as a representative platform for hydrogen storage enhancement through metal ion doping. Various divalent metal ions were introduced into MOF-808 via one-pot synthesis or post-synthetic modification (PSM) to evaluate their effects on metal doping efficiency, framework stability, and hydrogen adsorption performance. Our findings demonstrate that metal doping enhanced the hydrogen binding affinity of MOF-808 while preserving its structural integrity and excellent stability. A Mg-doped MOF, MOF-808@Mg 2:1, showed a 59% increase in hydrogen uptake, and a Cu-doped MOF, MOF-808-ZrCu, exhibited a 33% increase in isosteric heat of adsorption for H 2 compared to the pristine MOF-808 activated at the same temperature. This work highlights the potential of metal-functionalized stable MOFs for practical hydrogen storage applications. Furthermore, these materials are also being studied for their potential to enhance CO 2 adsorption.

Adsorption↗
DOE OSTI2023

Diffusion of Brønsted acidic dopants in conjugated polymers

Many semiconductor devices (e.g., light emitting diodes and photovoltaics) utilize heterojunctions of doped and undoped layers or depend on gradients of electronic doping to control charge transport. Understanding of the formation and stability of gradients in doping requires an understanding of diffusion of dopants and the complex changes in polymer properties that arise during doping. Conjugated polymers can be electrically doped by strong acids, but the details of the reaction mechanism and subsequent stability are not understood. Here, we show a clear kinetic isotope effect in the doping of thin films of poly(3-hexylthiophene) (P3HT) by bis(trifluoromethane)sulfonimide (HTFSI) from solution indicating that this doping process is limited by proton transfer to the polymer. Complementary X-ray photoelectron spectroscopy and dynamic secondary ion mass spectrometry (DSIMS) depth profiling of dopant concentrations show definitive evidence of dopant enrichment at the P3HT surface. These surface-limited concentration profiles suggest that diffusivity of dopants vary inversely with dopant concentration due to doping-induced changes to the structure of the conjugated polymer.

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

Enhanced Photoluminescence of Heavily Doped n-Ge/Si(001) Layers

The photoluminescence spectra of epitaxial n{sup +}-Ge:P/Si(001) structures are studied. The structures are grown by hot-wire chemical vapor deposition and doped with phosphorus to the maximum electron concentration 1 × 10{sup 20} cm{sup –3} from a source based on thermally decomposed GaP. The effects of the doping level and rapid thermal annealing of n{sup +}-Ge:P layers on the photoluminescence spectra are studied. It is demonstrated that the epitaxial n{sup +}-Ge:P/Si(001) layers grown by hot-wire chemical vapor deposition are promising for application as active regions of light-emitting optoelectronic devices operating in the near-infrared spectral region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Stability Enhancement and Microstructural Modification of Ni-Rich Cathodes via Halide Doping

In this study, elemental doping is an effective strategy to modify surface and bulk chemistry in NMC cathode materials. By adding small amounts of lithium halide salts during the calcination process, the Ni-rich NMC811 cathode is doped with Br, Cl, or F halogens. The dopant type has a significant impact on the lithiation process and heavily influences the final cathode porosity and surface morphology. Utilizing a variety of electrochemical, surface, and bulk characterization techniques, it is demonstrated that an initial content of 5 mol % LiBr or LiCl in the lithium source is effective in improving capacity retention while also providing excellent rate performance. The improvements are attributed to a substantial increase in specific surface area, the formation of a stable cathode electrolyte interface (CEI) layer, and suppressed surface reconstruction. In addition, the particle microstructure is better equipped to handle cyclic volume changes with increased values of critical crack lengths. Overall, it is demonstrated that anion doping via the addition of lithium halide salts is a facile approach toward Ni-rich NMC modification for enhanced cathode performance.

25 ENERGY STORAGE↗
DOE OSTI2019

Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations

Nitrogen-doped graphene (N-graphene) has been intensively studied for tailoring the electronic property of the graphene, because different nitrogen configurations influence the electronic properties of N-graphene in different ways. However, atomically precise control of the nitrogen configurations during the doping process remains a challenge in the synthesis of N-graphene. Moreover, additional structural transformations of the graphene carbon network structure as a side-effect of plasma doping are little understood and are as of yet uncontrollable. Therefore, we theoretically investigated the nitrogen doping process of graphene for a range of nitrogen atom incident kinetic energies in nonequilibrium quantum chemical molecular dynamics (QM/MD) simulations. We observed and characterized prominent configurations of N-containing graphene. In analogy to similar, earlier studies of graphene plasma hydrogenation, we observed an Eley–Rideal associative desorption mechanism during the graphene plasma nitrogenation, producing molecular nitrogen. Especially for graphitic-N (Gr-N) and Stone–Wales-defect-N (SW-N) configurations, which are frequently observed in experimental studies, we discovered two typical chemical reaction mechanisms which were well categorized by two key processes: adsorption of primary nitrogen dopant and collision with a secondary nitrogen dopant. Here, we discussed effects of the incident nitrogen energy on the formation mechanism, and propose a method to generate of Gr-N and SW-N configurations selectively by tuning the conditions with respect to the two key formation processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Polymerization of sodium-doped liquid nitrogen under pressure

First-principles molecular dynamics (FPMD) simulations are performed on 6 and 12% Na in dense liquid N. A detailed description of structural and electronic properties leading to an understanding of the effect of Na doping on the polymerization phase transition of N is presented. Additionally, compression of the mixtures from 5 to 90 GPa shows three distinct regions of characteristic local order separated by pressures near 30 and 65 GPa. Computation of Gibbs free energies of mixing shows that these mixtures are thermodynamically stable beyond 20 and 15 GPa for 6 and 12% Na, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗