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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impact of dopant-induced optoelectronic tails on open-circuit voltage in arsenic-doped Cd(Se)Te solar cells

Fluctuations refer to inhomogeneity in the distribution of donors and acceptors at the nanometer scale and occur in many compound solar cell materials such as Cu(In,Ga)Se 2 , Cu 2 ZnSn(S,Se) 4 , and CdSe x Te 1-x . In this work, numerical simulations show that these fluctuations produce not only electrostatic potential variation, but also, local changes in the carrier density and effective bandgap. For a CdSe x Te 1-x absorber doped with arsenic, simulations and cathodoluminescence data within single grains demonstrate how donor and acceptor densities—consistent with capacitance-voltage and secondary-ion mass-spectrometry data—produce tails in photoluminescence, quantum efficiency, and absorption measurements. Using multiple theoretical approaches, we demonstrate that the fluctuations can hinder expected performance gains from increased carrier density, and we describe the significant open-circuit voltage deficit observed in the CdSe x Te 1-x :As solar technology. Our results demonstrate that it is critical to characterize and reduce carrier compensation to realize a higher efficiency.

14 SOLAR ENERGY↗
DOE OSTI2020

Lateral and vertical growth of Mg-doped GaN on trench-patterned GaN films

Growth of Mg-doped GaN on trench-patterned GaN films consists of competing lateral and vertical growth fronts that result in regions with different electronic properties. Under typical growth conditions, lateral growth from the trench sidewall occurs at a faster rate than vertical growth from the trench base. When the trench width is sufficiently narrow, the growth fronts from opposite sidewalls coalesce and lead to eventual planarization of the top surface. Secondary electron imaging and cathodoluminescence mapping are used to correlate the morphology and the optical properties of regions resulting from lateral and vertical growth. For our growth conditions, the lateral-to-vertical growth rate ratio is found to be about 2.

Su, Po-Yi (ORCID:000000018339783X)↗
DOE OSTI2021

Precipitation of dopants on acceptor-doped LaMnO3±δ revealed by defect chemistry from first principles

Perovskite oxides degrade at elevated temperatures while precipitating dopant-rich particles on the surface. A knowledge-based improvement of surface stability requires a fundamental and quantitative understanding of the dopant precipitation mechanism on these materials. We propose that dopant precipitation is a consequence of the variation of dopant solubility between calcination and operating conditions in solid oxide fuel cells (SOFCs) and electrolyzer cells (SOECs). To study dopant precipitation, we use 20% (D = Ca, Sr, Ba)-doped LaMnO3+δ (LDM20) as a model system. We employ a defect model taking input from density functional theory calculations. The defect model considers the equilibration of LDM20 with a reservoir consisting of dopant oxide (DO), peroxide (DO2), and O2 in the gas phase. The equilibrated non-stoichiometry of the A-site and B-site as a function of temperature, T, and oxygen partial pressure, p(O2), reveals three regimes for LDM20: A-site deficient (oxidizing conditions), A-site rich (atmospheric conditions), and near-stoichiometric (reducing conditions). Assuming an initial A/B non-stoichiometry, we compute the dopant precipitation boundaries in a p–T phase diagram. Our model predicts precipitation both under reducing (DO) and under highly oxidizing conditions (DO2). We found precipitation under anodic, SOEC conditions to be promoted by large dopant size, while under cathodic, SOFC conditions precipitation is promoted by initial A-site excess. The main driving forces for precipitation are oxygen uptake by the condensed phase under oxidizing conditions and oxygen release assisted by B-site vacancies under reducing conditions. Possible strategies for mitigating dopant precipitation under in electrolytic and fuel cell conditions are discussed.

Hess, Franziska (ORCID:000000024460643X)↗
DOE OSTI2021

Direct formation of nitrogen-vacancy centers in nitrogen doped diamond along the trajectories of swift heavy ions

We report depth-resolved photoluminescence measurements of nitrogen-vacancy (NV$^-$) centers formed along the tracks of swift heavy ions in type Ib synthetic single crystal diamonds that had been doped with 100 ppm nitrogen during crystal growth. Analysis of the spectra shows that NV$^-$ centers are formed preferentially within regions where electronic stopping processes dominate and not at the end of the ion range where elastic collisions lead to formation of vacancies and defects. Thermal annealing further increases NV yields after irradiation with SHI preferentially in regions with high vacancy densities. NV centers formed along the tracks of single swift heavy ions can be isolated with lift-out techniques for explorations of color center qubits in quasi 1D registers with average qubit spacing of a few nm and of order 100 color centers per micron along 10 to 30 micron long percolation chains.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Thermal transport and mixed valence in ZrTe3 doped with Hf and Se

Two-dimensional transition metal trichalcogenides (TMTCs) feature covalently bonded metal-chalcogen layers separated by the van der Waals (vdW) gap. Similar to transition metal dichalcogenides (TMDCs), TMTCs often host charge density waves (CDWs) and superconductivity, but unlike TMDCs, atomic chains in the crystal structure give rise to quasi one-dimensional (quasi 1D) conduction. ZrTe3 features the CDW below TCDW = 63 K and filamentary superconductivity below 2 K that can be enhanced by pressure or chemical substitution. Here, we report the presence of mixed valent Zr2+ and Zr4+ atoms in ZrTe3 crystals that are reduced by doping in ZrTe3−xSex and Zr1−yHfyTe3. Superconductivity is enhanced via disorder in Te2-Te3 atomic chains that are associated with CDW formation. Hf substitution on the Zr atomic site enhances TCDW due to unperturbed Te2-Te3 chain periodicity and enhanced electron-phonon coupling. Weak electronic correlations in ZrTe3−xSex are likely governed by the lattice contraction effects.

Liu, Yu (ORCID:0000000188862876)↗
DOE OSTI2023

Octahedral to tetrahedral bonding transitions in the local structure of phase change optical media Ge 2 Sb 2 Se 5 x Te 5-5 x with Se doping

Random access memories utilize fast, reversible switching between ordered and disordered states of matter in phase change materials (PCMs) such as Ge2Sb2Te5-5x. The short-range structure in the disordered phase has been described either as (i) a network of Ge tetrahedra or (ii) Peierls distorted Ge/Sb octahedra. The PCM transition was investigated in bulk Ge2Sb2Se5xTe5-5x (GSST), in which amorphization sets in with Se doping (x ≈ 0.85) upon quenching. GSST has a hexagonal crystalline ground state with Ge/Sb octahedral coordination, but the phase change transition to the amorphous state that is only observed when the system is quenched brings a short-range structure with sharp, tetrahedrally coordinated Ge/Sb correlations and shortened bonds that are distinctly different from the expected octahedral pairing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Comparison of Mg-based liquid metal ion sources for scalable focused-ion-implantation doping of GaN

We compare the suitability of various magnesium-based liquid metal alloy ion sources (LMAISs) for scalable focused-ion-beam (FIB) implantation doping of GaN. We consider GaMg, MgSO 4 $\bullet$7H 2 O, MgZn, AlMg, and AuMgSi alloys. Although issues of oxidation (GaMg), decomposition (MgSO 4 $\bullet$7H 2 O), and excessive vapor pressure (MgZn and AlMg) were encountered, the AuMgSi alloy LMAIS operating in a Wien-filtered FIB column emits all Mg isotopes in singly and doubly charged ionization states. We discuss the operating conditions to achieve <20 nm spot size Mg FIB implantation and present Mg depth profile data from time-of-flight secondary ion mass spectrometry. We also provide insight into implantation damage and recovery based on cathodoluminescence spectroscopy before and after rapid thermal processing. Prospects for incorporating the Mg LMAIS into high-power electronic device fabrication are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Intrinsic emittance properties of an Fe-doped β-Ga 2 O 3 (010) photocathode: Ultracold electron emission at 300 K and the polaron self-energy

Measurements of the spectral emission properties of an iron-doped a β-Ga 2 O 3 (010) photocathode at 300 K reveal the presence of an ultracold contribution to the total electron beam emission with a 6 meV mean transverse energy (MTE) in the 3.5–4.4 eV photon energy range (282–354 nm). This extreme sub-thermal photoemission signal is consistent with direct emission of electrons photoexcited from the Fe dopant states into the low effective mass and positive electron affinity primary conduction band, and it is superimposed on a stronger signal with a larger MTE associated with an (optical)phonon-mediated momentum-resonant Franck–Condon (FC) emission process from a thermally populated and negative electron affinity upper conduction band. For photon energies above 4.5 eV, a transition from a long to a short transport regime is forced by an absorption depth reduction to below 100 nm and both MTE signals exhibit spectral trends consistent with phonon-mediated FC emission if the polaron formation self-energy is included in the temperature of the initial thermalized photoexcited electron distribution.

Angeloni, Louis A. [University of Illinois, Chicag↗
DOE OSTI2021

Prediction of unconventional magnetism in doped FeSb 2

Significance For many decades, it has been commonly believed that all electronic states of a collinear antiferromagnet (AF) are spin-degenerate, unless the underlying crystal structure lacks centrosymmetry and has spin–orbit coupling. This has been essentially definitional for antiferromagnetism and is widely used experimentally to distinguish ferromagnets from AFs. Recently, it was demonstrated that a new class of magnets, possessing antiferromagnetic order and without net magnetization but showing a typical ferromagnetic response in many aspects, is possible. We predict that F e S b 2 , which is well known but poorly understood magnetically, is an incipient unconventional magnet of this type and can be pushed to become one by Co or Cr doping. Moreover, the calculated magnetic anisotropy is favorable for exhibiting various anomalous properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Loss-of-Coolant Accident Analysis of a High-Burnup Pressurized Water Reactor Core Design Using Gadolinia-Doped UO 2

High-burnup and extended enrichment fuels are of interest for extending the cycle lengths of pressurized water reactors from 18 to 24 months. Changes to the fuel design and core loading scheme have potentially significant safety implications due to power distribution effects, reduced thermal conductivity, and/or increased plenum pressures due to additional burnable poison loadings. Additionally, higher burnups result in increased material degradation and risk of fuel fragmentation, relocation, and dispersal (FFRD). A representative 24-month core design using gadolinia-doped UO 2 was analyzed for performance under large-break (LB) loss-of-coolant accident (LOCA) conditions using PARCS, RELAP5-3D, and BISON. Furthermore, all considered acceptance criteria were met, with no cases exceeding the 1477 K maximum cladding temperature or the post-quench ductility oxidation limit of 17% equivalent cladding reacted. Full-core FFRD susceptibility was estimated to be approximately 455 kg, though high uncertainties exist with current approaches for computing susceptibility. Undoped fuel rods are more likely to be limiting due to higher linear heat rates. Relatively high burnup and linear heat rate rods located in second batch assemblies are of greatest safety significance during LB LOCA for this high-burnup core design.

High burnup↗
DOE OSTI2022

Revealing charge carrier dynamics and transport in Te-doped GaAsSb and GaAsSbN nanowires by correlating ultrafast terahertz spectroscopy and optoelectronic characterization

Recent advances in the growth of III-V semiconductor nanowires (NWs) hold great promise for nanoscale optoelectronic device applications. It is established that a small amount of nitrogen (N) incorporation in III-V semiconductor NWs can effectively red-shift their wavelength of operation and tailor their electronic properties for specific applications. Still, understanding the impact of N incorporation on non-equilibrium charge carrier dynamics and transport in semiconducting NWs is critical in achieving efficient semiconducting NW devices. In this work, ultrafast optical pump-terahertz probe spectroscopy has been used to study non-equilibrium carrier dynamics and transport in Te-doped GaAsSb and dilute nitride GaAsSbN NWs, with the goal of correlating these results with electrical characterization of their equilibrium photo-response under bias and low-frequency noise characteristics. Nitrogen incorporation in GaAsSb NWs led to a significant increase in the carrier scattering rate, resulting in a severe reduction in carrier mobility. Carrier recombination lifetimes of 33 ± 1 picoseconds (ps) and 147 ± 3 ps in GaAsSbN and GaAsSb NWs, respectively, were measured. The reduction in the carrier lifetime and photoinduced optical conductivities are due to the presence of N-induced defects, leading to deterioration in the electrical and optical characteristics of dilute nitride NWs relative to the non-nitride NWs. Finally, we observed a very fast rise time of ~2 ps for both NW materials, directly impacting their potential use as high-speed photodetectors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis routes to eliminate oxide impurity segregation and their influence on intergrain connectivity in K-doped BaFe 2 As 2 polycrystalline bulks

The poor reproducibility of intergrain critical current density $J_c$ in Fe-based superconductors is often believed to result from uncontrolled grain boundary (GB) connectivity degraded by extrinsic factors such as the local or global impurity concentration or GB porosity or cracks. Earlier we found that Ba and K can appear as oxide impurities at GBs, along with GB-wetting FeAs. In this study, we evaluated how the sample preparation environment and purity of the starting materials influence the polycrystalline $J_c$ in K-doped BaFe 2 As 2 (Ba122) bulks. Using a high-performance glovebox, the oxygen and water levels were significantly reduced, eliminating traces of FeAs. We report oxide impurities and Ba (or K) segregation associated with oxygen in the starting materials were significantly reduced by using high purity starting materials. This combination essentially doubled the best $J_c$(4.2 K) values to 2.3 × 10 5 at self-field and 1.6 × 10 4 A cm –2 at 10 T and analytical scanning transmission electron microscopy showed no GB or O segregation in the best samples, but did show dark Z-contrast and distinct nanoscale porosity. Our work shows that an inert synthesis environment and high purity K and Ba do reduce current-blocking oxygen impurity and GB impurity phases, allowing deeper exploration of the role of extrinsic and intrinsic GB blocking effects in controlling the $J_c$ of polycrystalline Ba122.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Substantial reduction of the anisotropy in the critical current densities J c of Ni-doped CaKFe 4 As 4 single crystals by chemical and irradiation-induced disorder

Here, we demonstrate that the anisotropy in the critical current densities, J c , of CaK(Fe 1–x Ni x ) 4 As 4 (x = 0, 0.015, 0.025, and 0.030) single crystals reduces with increasing chemical and irradiation-induced disorder. The magnetic field dependences of J c are analyzed by performing magnetization measurements with H applied parallel and perpendicular to the crystallographic c-axis. The results show that undoped crystals display large anisotropies in Jc due to an enhancement of the vortex pinning with H applied parallel to the crystallographic ab-planes. This anisotropy reduces substantially as Ni addition increases. Moreover, we found that random disorder introduced by proton irradiation enhances mainly the vortex pinning for H parallel to the c-axis. Consequently, using adequate fluencies, the vortex pinning at low temperatures in both undoped and doped samples becomes close to isotropic. These results make the CaKFe 4 As 4 system promising for applications that require isotropic J c under magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Transport in magnetically doped one-dimensional wires: can the helical protection emerge without the global helicity?

We study the phase diagram and transport properties of arbitrarily doped quantum wires functionalized by magnetic adatoms. The appropriate theoretical model for these systems is a dense one-dimensional Kondo lattice (KL) which consists of itinerant electrons interacting with localized quantum magnetic moments. We discover the novel phase of the locally helical metal where transport is protected from a destructive influence of material imperfections. Paradoxically, such a protection emerges without a need of the global helicity, which is inherent in all previously studied helical systems and requires breaking the spin-rotation symmetry. We explain the physics of this protection of the new type, find conditions, under which it emerges, and discuss possible experimental tests. Our results pave the way to the straightforward realization of the protected ballistic transport in quantum wires made of various materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Intentional carbon doping reveals CH as an abundant charged impurity in nominally undoped synthetic WS 2 and WSe 2

Understanding the physical properties and controlling the generation of intrinsic and extrinsic defects is central to the technological adoption of 2D materials in devices. Here we identify a charged carbon-hydrogen complex at a chalcogen site (CH X ) as a common, charged impurity in synthetically grown transition metal dichalcogenides (TMDs). This conclusion is drawn by comparing high resolution scanning probe microscopy measurements of nominally undoped and intentionally carbon doped TMD samples. While CH impurity densities in undoped CVD-grown WS 2 and MOCVD-grown WSe 2 can range anywhere from parts per million to parts per thousand, CH densities in the percentage levels were selectively generated by a post-synthetic methane plasma treatment. Our study indicates that methane plasma treatment is a selective and clean method for the controlled introduction of a charged carbon-hydrogen complex at a surface chalcogen site, adefect that is commonly present in synthetic TMDs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Atom Probe Tomography Investigation of Clustering in Model P 2 O 5 -Doped Borosilicate Glasses for Nuclear Waste Vitrification

Atom probe tomography (APT) has been utilized to investigate the microstructure of two model borosilicate glasses designed to understand the solubility limits of phosphorous pentoxide (P 2 O 5 ). This component is found in certain high-level radioactive defence wastes destined for vitrification, where phase separation can potentially lead to a number of issues relating to the processing of the glass and its long-term chemical and structural stability. The development of suitable focused ion beam (FIB)-preparation routes and APT analysis conditions were initially determined for the model glasses, before examining their detailed microstructures. In a 3.0 mol% P 2 O 5 -doped glass, both visual inspection and sensitive statistical analysis of the APT data show homogeneous microstructures, while raising the content to 4.0 mol% initiates the formation of phosphorus-enriched nanoscale precipitates. This study confirms the expected inhomogeneities and phase separation of these glasses and offers routes to characterizing these at near-atomic scale resolution using APT.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Anomalous lattice relaxation dynamics in optimally doped La 2−𝑥⁢ Sr 𝑥 ⁢CuO 4

The atomic lattice plays a critical role in the emergence of high-𝑇 𝑐 superconductivity in cuprates. While the dynamics associated with electron-lattice coupling typically unfold on picosecond-to-femtosecond timescales, we present an x-ray photon correlation spectroscopy investigation on an optimally doped La-based cuprate that reveals a strong response of kilosecond-scale lattice relaxation dynamics to the superconducting state. Notably, an anomaly emerges around 𝑇 𝑐 : upon cooling into the superconducting state, the average atomic relaxation lifetime decreases, i.e., dynamics accelerate. This indicates a significant change in the local disorder-induced strain field dynamics at the superconducting transition, highlighting a remarkable coupling between superconductivity and the lattice on quasistatic timescales.

Petsch, A. N. [SLAC National Accelerator Laborator↗
DOE OSTI2026

Small Co-doping induced magnetic and electrical transitions in single crystal CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3

CaFe⁢O 3 and CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 single crystals were grown by combing floating-zone method with high oxygen pressure treatment. Both crystals show charge disproportionation of Fe (F⁡e 4+ → F⁡e 3+ + F⁡e 5+ ) accompanied by a metal-to-insulator transition as well as a crystal structural transformation from Pbnm to 𝑃⁢2 1 /𝑛. However, the slight introduction of Co significantly suppresses the critical temperature of charge disproportionation from 290 K in CaFe⁢O 3 to 260 K in CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 . Different from the single antiferromagnetic phase transition as observed in the polycrystalline CaFe⁢O 3 , two sequential antiferromagnetic transitions are found to occur in these two single crystals with the Néel temperatures around 119 and 112 K for CaFe⁢O 3 crystal and 109 and 98 K for CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal, respectively. Neutron diffraction illustrates the formation of a spiral antiferromagnetic structure. Moreover, as the temperature further decreases to 65 K, a third magnetic transition accompanied by a second electrical transition is observed in the slightly Co-doped CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal. In conclusion, first-principles calculations suggest that the introduction of a moderate amount of Co and the peculiar spiral spin texture play an important role in the presence of such new magnetic and electrical transitions.

Xia, Hailiang [Chinese Academy of Sciences (CAS), ↗