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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Superconductivity in a doped valley coherent insulator in magic angle graphene: Goldstone-mediated pairing and Kohn-Luttinger mechanism

We consider magic angle graphene in the doping regime around charge neutrality and study the connection between a recently proposed inter-valley coherent insulator at zero doping and the neighboring superconducting domes. The breaking of the valley U(1) symmetry leads to massless Goldstone modes, which couple to the doped charge carriers. We derive the effective interaction between these Goldstone modes and the conduction electrons and study its role in mediating superconductivity. Combining it with the screened Coulomb potential, we find weak-coupling superconducting instabilities in the two-component p- and d-wave channels. The competition between the two channels is set by the distance between the bilayer graphene device and the metallic gates. We find that the p-wave instability originates from the attraction mediated by the Goldstone modes, while the d-wave pairing is caused purely by the screened Coulomb interaction, similarly to the Kohn-Luttinger mechanism.

Kozii, Vladyslav↗
DOE OSTI2016

Chemical-free n-type and p-type multilayer-graphene transistors

Here, a single-step doping method to fabricate n- and p-type multilayer graphene (MG) top-gate field effect transistors (GFETs) is demonstrated. The transistors are fabricated on soda-lime glass substrates, with the n-type doping of MG caused by the sodium in the substrate without the addition of external chemicals. Placing a hydrogen silsesquioxane (HSQ) barrier layer between the MG and the substrate blocks the n-doping, resulting in p-type doping of the MG above regions patterned with HSQ. The HSQ is deposited in a single fabrication step using electron beam lithography, allowing the patterning of arbitrary sub-micron spatial patterns of n- and p-type doping. When a MG channel is deposited partially on the barrier and partially on the glass substrate, a p-type and n-type doping profile is created, which is used for fabricating complementary transistors pairs. Unlike chemically doped GFETs in which the external dopants are typically introduced from the top, these substrate doped GFETs allow for a top gate which gives a stronger electrostatic coupling to the channel, reducing the operating gate bias. Overall, this method enables scalable fabrication of n- and p-type complementary top-gated GFETs with high spatial resolution for graphene microelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic structure of nitrogen-doped lutetium hydrides

First-principles density functional theory (DFT) calculations of supercell structures based on N-doped Fm $\bar3$m LuH 3 reveal configurations of Fm $\bar3$m Lu 8 H 23–x N that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E F ). These electronic properties are present when N substitutes H in the octahedral interstices of Fm $\bar3$ m LuH 3 . These structures also exhibit an interconnected metallic hydrogen network, a common feature of high-T c hydride superconductors. Electronic property systematics gives an estimate of T c for one structure that is well above the critical temperatures predicted for structures considered previously. DFT + U has an especially strong effect on one of the structures considered, enhancing the vHs and flat bands near E F . Finally, these results provide a basis for understanding the electronic properties observed for nitrogen-doped lutetium hydride.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Simulation of the Magnetocaloric Effect in Sr{sub 2−x}Gd{sub x}FeMoO{sub 6} (0 ≤ x ≤ 0.25)

The magnetocaloric properties for double perovskite oxides Sr{sub 2−x}Gd{sub x}FeMoO{sub 6} with x = 0, 0.06, 0.1, 0.15, 0.2, and 0.25 under 0.05 T magnetic field have been theoretically investigated by using a phenomenological model. It has been noted that the Gd doping in this system decreases the magnetocaloric effect. However, magnetic properties in these systems are tunable for manipulating magnetocaloric refrigeration that occurs in various temperature ranges. This stimulates the Sr{sub 2−x}Gd{sub x}FeMoO{sub 6} samples as recommended for practical applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The role of dopant charge state on defect chemistry and grain growth of doped UO 2

Additives are widely used to control the microstructure of materials via their effect on defect chemistry during sintering. As the primary nuclear fuel, the properties of UO 2 are crucial for safe and efficient reactor operation. UO 2 has been manipulated by fuel vendors through doping to enhance grain size to provide improved fission gas retention and plasticity. In this work the common phenomenon that governs the effect of Mg, Ti, V, Cr, Mn, and Fe doping of UO 2 for enhanced grain growth is revealed, elucidating experimental observations. A combined density functional theory and empirical potential description of defect free energy is used to calculate the doped UO 2 defect concentrations as a function of temperature. At high (sintering) temperatures all dopants studied transition to a positively charged interstitial defect. Furthermore, a number of dopants (Ti, V, Cr, and Mn) do so in sufficiently high concentrations to greatly increase the negatively charged uranium vacancy concentration. High uranium vacancy concentrations can enhance grain growth and fission gas diffusion. Mg and Fe also enhance uranium vacancy concentrations but to a lesser extent, while Al has no impact. The enhanced uranium vacancy concentrations, associated with solution of dopants interstitially, is proposed as the mechanism responsible for the enlarged grains seen experimentally in (Ti/V/Cr/Mg)-doped systems. Mn- and V-doped UO 2 have been predicted to have higher uranium vacancy concentrations than the more widely used Cr-doped UO 2 , leading to higher grain growth and fission gas diffusivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Bi aliovalent substitution in Li 7 La 3 Zr 2 O 12 garnets: Structural and ionic conductivity effects

We report on the synthesis of cubic-phase garnet-type solid-state electrolytes based on Bi-doped Li 7 La 3 Zr 2 O 12 (LLZO). Bi aliovalent substitution of Zr in LLZO utilizing the Pechini processing method is employed to synthesize Li 7-x La 3 Zr 2-x Bi x O 12 compounds. A strong dependence of the ionic conductivity on Bi content is observed, and under our synthesis and sintering conditions, a >100-fold increase over the un-doped sample is observed for x=0.75. Cubic-phase Li 6 La 3 Zr 1 BiO 12 compounds are generated upon annealing in air in the temperature range 650 °C-900 °C. In contrast, in the absence of Bi, the cubic garnet phase of Li 7 La 3 Zr 2 O 12 is not formed below 700 °C and a transformation to the tetragonal phase is observed at similar to 900 °C for this un-doped compound. The role of Bi in lowering the formation temperature of the garnet cubic phase and in the ionic conductivity improvements is investigated in this work. We ascribe the effect of Bi-doping on ionic conductivity increments to changes in Li + -site occupancy and lattice parameters and the reduction in the formation temperature for the cubic-phase formation to rate enhancements of the solid-state reaction. To identify the site occupancy of Bi in the garnet structure, we employ synchrotron extended x-ray absorption fine structure spectroscopy. Our results indicate that Bi additions occupy the Zr-type sites exclusively, to within the accuracy of the measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Disorder driven variations in magnetoresistance and planar Hall effect in Bi 2 Te 3 thin films

The degenerately doped sesquichalcogenide Bi 2 Te 3 , a well-known thermoelectric material, has attracted much attention in recent years as a topological insulator in which conducting surface states lead to exotic electronic transport. Here, in this study, we report the observation of anisotropic magnetoresistance (AMR) and planar Hall effect (PHE) in polycrystalline thin films of Bi 2 Te 3 over a broad range of temperature and magnetic field strength. The values of AMR, PHE and the Hall mobility (μ H ) are compared with results of similar measurements on single crystals and epitaxial films of Bi 2 Te 3 , where these properties are understood in the framework of electronic transport in the topologically protected conducting surface states. Our textured polycrystalline films show a robust metallic character with a carrier density (n s ) and mobility μ H of 9×10 20 cm -3 and 16.7 cm 2 V -1 s -1 respectively. This carrier density is higher and the mobility lower by an order of magnitude compared to the reported values of n s and μ H in epitaxial films and single crystals. However, we see a comparable AMR and PHE in our films for which the concept of conducting surface states is ill-defined due to their polycrystallinity and disordered structure. We suggest that an anisotropic backscattering of charge carriers in the strongly spin – orbit coupled electronic states of this heavy-metal-based non-magnetic compound may lead to the measured resistivity anisotropy. The observation of AMR and PHE in polycrystalline films may be important for scalable production of Bi 2 Te 3 based AMR and PHE sensors of magnetic fields.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Photoluminescence Enhancement through Symmetry Breaking Induced by Defects in Nanocrystals

We present a theoretical model for the effect of symmetry breaking introduced by the doping of semiconductor nanocrystals with Coulomb impurities. The presence of a Coulomb center breaks the nanocrystal symmetry and affects its optical properties through the mixing of the hole spin and parity sublevels, breaking the selection rules responsible for the exciton dark state in undoped nanocrystals. After reviewing the effects on the exciton fine structure and optical selection rules using symmetry theory, we present a perturbative model to quantify the effects. We find that the symmetry breaking proceeds by two mechanisms: First, mixing by even parity terms in the Coulomb multipole expansion results in an exciton fine structure consisting of three optically active doublets which are polarized along x, y, and z axes with a ground optically passive dark exciton state, and second, odd parity terms which break inversion symmetry significantly activate optical transitions which are optically forbidden in the unperturbed nanocrystal due to both spin and parity selection rules. In the case of small sized “quasi-spherical” nanocrystals, the introduction of a single positively charged Coulomb center is shown here to result in significant enhancement of the radiative decay rate at room temperatures by up to a factor of 10.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

The Role of the Charge State of Surface Atoms of a Metal Substrate in Doping of Quasi-Free-Standing Graphene

To determine the effect of a metal substrate on the electronic state of quasi-free-standing graphene, a simple model taking into account the presence of the double electric layer on the metal surface is proposed. The arising electrostatic field shifts the Dirac point of graphene, which leads to its doping. An analytical expression for the charge of graphene atoms is obtained. Numerical estimations are made for (111) faces of Cu, Ag, Au, and Pt. The agreement of the obtained estimations with the available results of numerical calculations is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High Quality Doping of GaN Through Transmutation Processing

This project led to several outstanding achievements: - Computational modeling of nuclear reactions, including estimates of the production ratio and doping concentration using TALYS 1.96 based on nuclear reactions in GaN induced by gamma-ray and protons. For photonuclear transmutation doping, simulations proved that Zn/Ge ratio with 40 MeV is higher than the other energies. - Proton transmutation doping was shown to be a potential nuclear source to fabricate p-type gallium-based semiconductor materials, examined during new irradiations with Oak Ridge National Laboratory and Brookhaven National Laboratory (in 200 MeV H - –Linac). - Patent disclosure to the University of Missouri-Columbia about healing effects in GaN by radiations. - Zn-doped p-type GaN through photonuclear transmutation doping process. - The PIs made an oral presentation on the p-type characteristics of Zn-doped GaN at the Materials Research Society Fall meeting in Boston. - The last irradiation process was in progress in collaboration with Argonne National Laboratory.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Aluminum-doped U 3 Si 2 composite fuels with enhanced oxidation resistance

Al-doped U 3 Si 2 composite fuels with controlled microstructure were fabricated by spark plasma sintering that display greatly-improved oxidation resistance as compared with monolithic and Al-doped silicides prepared by standard powder metallurgy or arc melting. The effects of Al additives on the thermal-mechanical properties and oxidation resisance of the micron- and nano-sized U 3 Si 2 composites were investigated. Additionally, a minimal addition of 1.8 at% Al is effective to increase the onset oxidation temperature of as-fabricated U 3 Si 2 pellets to 580 °C, which can be further increased to 610 °C by thermal annealing. The Al-doped U 3 Si 2 composite fuels also display simultaneously higher hardness and fracture toughness than un-doped U3Si2. These results highlight an effective strategy by integrating minimal Al additives, microstructure control and post-thermal annealing to design advanced silicide fuels with excellent oxidation resistance, desired thermal-mechanical properties and maintained high fissile element density.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Static Polystyrene Gate Charge Density Modulation of Dinaphthothienothiophene with Tetrafluorotetracyanoquinodimethane Layer Doping: Evidence from Conductivity and Seebeck Coefficient Measurements and Correlations

We relate the static charging of organic field effect transistor (OFET) gate dielectric polymers, the resulting change in threshold voltage shift, and the modulation of thermoelectric properties of the transistor semiconductor. We utilize a bottom gate OFET structure with cross-linkable polystyrene and plain polystyrene (XLPS/PS) bilayer dielectrics and dinaphthothienothiophene (DNTT) organic molecular semiconductor with tetrafluorotetracyanoquinodimethane (F4TCNQ) doping layer. Conductivity and Seebeck coefficient are measured before and after charging. We find that the conductivity increases significantly, while the Seebeck coefficient decreases correspondingly in a trend of S ∝ ln(σ) after the dielectrics were negatively charged, resulting in an average of fivefold increase in power factor at the maximum charging level. Additionally, temperature-dependent conductivity measurements show that the activation energy decreases with the increasing conductivity. We calculate the Seebeck coefficient based on the activation energy and find the result is consistent with the Mott mobility edge model. This work confirms the charging mechanism in our previous published work, including the location of static charges in the bulk of the dielectric, and demonstrates modulation and enhancement of the thermoelectric properties of organic thermoelectric materials by adjacent chargeable dielectrics without changing the molecular microstructure or applying external gate voltage during operation.

static gate, Seebeck coefficient, organic semicond↗
DOE OSTI2019

Emergent bound states and impurity pairs in chemically doped Shastry-Sutherland system

Impurities often play a defining role in the ground states of frustrated quantum magnets. Studies of their effects are crucial in understanding of the phase diagram in these materials. SrCu 2 (BO 3 ) 2 , an experimental realization of the Shastry-Sutherland (SS) lattice, provides a unique model system for such studies using both experimental and numerical approaches. Here we report effects of impurities on the crystals of bound states, and doping-induced emergent ground states in Mg-doped SrCu2(BO3)2, which remain stable in high magnetic fields. Using four complementary magnetometry techniques and theoretical simulations, a rich impurity-induced phenomenology at high fields is discovered. The results demonstrate a rare example in which even a small doping concentration interacts strongly with both triplets and bound states of triplets, and thus plays a significant role in the magnetization process even at high magnetic fields. Our findings provide insights into the study of impurity effects in geometrically frustrated quantum magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Tunable doping of carbon nanotubes through engineered atomic layer deposition

A carbon nanotube field effect transistor (CNFET), that has a channel formed of carbon nanotubes (CNTs), includes a layered deposit of a nonstoichiometric doping oxide (NDO), such as HfOX, where the concentration of the NDO varies through the thickness of the layer(s). An n-type metal-oxide semiconductor (NMOS) CNFET made in this manner can achieve similar ON-current, OFF-current, and/or threshold voltage magnitudes to a corresponding p-type metal-oxide semiconductor (PMOS) CNFET. Such an NMOS and PMOS can be used to achieve a symmetric complementary metal-oxide semiconductor (CMOS) CNFET design.

Source record↗
DOE OSTI2021

Intercalation as a versatile tool for fabrication, property tuning, and phase transitions in 2D materials

Recent advances in two-dimensional (2D) materials have led to the renewed interest in intercalation as a powerful fabrication and processing tool. Intercalation is an effective method of modifying the interlayer interactions, doping 2D materials, modifying their electronic structure or even converting them into starkly different new structures or phases. Herein, we discuss different methods of intercalation and provide a comprehensive review of various roles and applications of intercalation in next-generation energy storage, optoelectronics, thermoelectrics, catalysis, etc. The recent progress in intercalation effects on crystal structure and structural phase transitions, including the emergence of quantum phases are also reviewed.

2D materials↗
DOE OSTI2022

Nitrogen-doped carbon for selective pseudo-metal-free hydrodeoxygenation of 5-hydroxymethylfurfural to 2,5-dimethylfuran: Importance of trace iron impurity

Heteroatoms-doped carbon materials have recently emerged as effective catalysts for various chemical and electrochemical reactions. The free of metals especially noble metals reduces cost and eliminates issues like sintering or leaching of metals at elevated temperatures in solvents. In this work, selective hydrodeoxygenation (HDO) of 5-hydroxymethylfurfural (HMF) to 2,5-dimethylfuran (DMF) is for the first time achieved over simple nitrogen-doped carbon (N-C) catalysts. Further, at optimal reaction conditions, a 91% yield of DMF is obtained with excellent catalyst stability. Extensive characterization, including extended X-ray absorption fine-structure (EXAFS) and soft X-ray absorption spectroscopy (sXAS), model reactions, basic data science analysis, and DFT calculations suggest that ppm of Fe in particular FeN 3 sites formed in pyrolysis, rather than non-metallic elements, drive key steps such as H 2 activation and deoxygenation of –OH during HMF HDO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Selectively patterned Mg-doped GaN by SiN x -driven hydrogen injection

In this work, we demonstrate a method to achieve selectively patterned Mg-doped GaN layers using hydrogen drive-in through plasma-enhanced chemical vapor deposition (PECVD) silicon nitride (SiN x ) films. Activated Mg-doped GaN layers were selectively deactivated by patterned PECVD SiN x films with low-temperature annealing and showed high-resistive behavior. Spatially resolved photoluminescence measurements were used to optically verify the deactivation of Mg acceptors and showed distinct features corresponding to activated and deactivated Mg in GaN. The method suggested here provides a simple and effective method to achieve patterned Mg-doped GaN regions without thermal and plasma damage, which could cause degradation of device performance. The proposed method could provide a way to achieve future high-performance GaN lateral and vertical devices that rely on laterally patterned doping.

42 ENGINEERING↗
DOE OSTI2019

CTAB-Assisted Synthesis of N-Doped Fe{sub 3}C Nanowires and Their Magnetic Properties

N-doped iron carbide (N-doped Fe{sub 3}C) nanomaterials have a wide range of applications. In this study, a hexadecyltrimethylammonium bromide (CTAB)-assisted two-step process was used to prepare N-doped Fe{sub 3}C nanomaterials. The effect of CTAB addition on the phase, structure, and morphologies of the products has been investigated in detail based on the characterization results of X-ray diffraction (XRD), scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS), Raman spectra (Raman), N{sub 2} adsorption–desorption, and elemental analysis. By tuning the amount of CTAB, N-doped Fe{sub 3}C nanowires were prepared. The magnetic hysteresis loops at room temperature of the N-doped Fe{sub 3}C nanomaterials show ferromagnetic characteristics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗