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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Au 76 (SC 6 H 4 - p -CH 3 ) 42 Square Quantum Platelet: One-Dimensional Growth of Quantum Rods Turns 90 Degrees

The growth pattern of atomically precise nanoclusters (NCs) is of fundamental interest, and the structural effect on their photoluminescence (PL) is important owing to their PL in the second near-infrared (NIR-II) range (900–1700 nm optoelectronically or 1000–1700 nm biologically) that holds great promise for optoelectronic and biomedical applications. Because of the small energy gaps required for NIR-II emission, the PL performance of NIR-II luminophores is largely limited by nonradiative processes. In this work, we discovered a Au 76 (p-MBT) 42 (Au 76 ) (p-MBTH = p-methylbenzenethiol) nanocluster featuring a face-centered cubic (fcc) core in a square shape (edge length: 1 nm). This square quantum platelet can be viewed as a side-facet (010) growth of the Au 52 (p-MBT) 32 (Au 52 ) rod, as opposed to the (001) facet growth. We found that Au 76 exhibits bright emission centered at 970 nm with a PL quantum yield (PLQY) of 30% in solution under ambient conditions, which can be further enhanced to 40% when the solution is deaerated. X-ray crystallography analysis coupled with time-resolved spectroscopy revealed that the nearly doubled PLQY compared to Au 52 (18.3%) was resulted from shorter Au–Au bond lengths in Au 76 (average 2.835 Å) than that in Au 52 (3.04 Å). This work provides important insights into the design of highly luminescent NCs, which are promising for photovoltaics, photocatalysis, and optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Arctic Ocean annual high in ${{\boldsymbol{p}}}_{{{\bf{CO}}}_{{\bf{2}}}}$ could shift from winter to summer

Long-term stress on marine organisms from ocean acidification will differ between seasons. As atmospheric carbon dioxide (CO 2 ) increases, so do seasonal variations of ocean CO 2 partial pressure (p co 2 ), causing summer and winter long-term trends to diverge. Trends may be further influenced by an unexplored factor—changes in the seasonal timing of p co 2 . In Arctic Ocean surface waters, the observed timing is typified by a winter high and summer low because biological effects dominate thermal effects. Here we show that 27 Earth system models simulate similar timing under historical forcing but generally project that the summer low, relative to the annual mean, eventually becomes a high across much of the Arctic Ocean under mid-to-high-level CO 2 emissions scenarios. Often the greater increase in summer p co 2 , although gradual, abruptly inverses the chronological order of the annual high and low, a phenomenon not previously seen in climate-related variables. The main cause is the large summer sea surface warming from earlier retreat of seasonal sea ice. Warming and changes in other drivers enhance this century’s increase in extreme summer p co 2 by 29 ± 9 per cent compared with no change in driver seasonalities. Thus the timing change worsens summer ocean acidification, which in turn may lower the tolerance of endemic marine organisms to increasing summer temperatures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Synthesis of luminescent core/shell α-Zn 3 P 2 /ZnS quantum dots

Metal chalcogenide nanoparticles offer vast control over their optoelectronic properties via size, shape, composition, and morphology which has led to their use across fields including optoelectronics, energy storage, and catalysis. While cadmium and lead-based nanocrystals are prevalent in applications, concerns over their toxicity have motivated researchers to explore alternate classes of nanomaterials based on environmentally benign metals such as zinc and tin. The goal of this research is to identify material systems that offer comparable performance to existing metal chalcogenide systems from abundant, recyclable, and environmentally benign materials. With band gaps that span the visible through the infrared, II–V direct band gap semiconductors such as tetragonal zinc phosphide (α-Zn 3 P 2 ) are promising candidates for optoelectronics. To date, syntheses of α-Zn 3 P 2 nanoparticles have been hindered because of the toxicity of zinc and phosphorus precursors, surface oxidation, and defect states leading to carrier trapping and low photoluminescence quantum yield. Here, we report a colloidal synthesis of quantum confined α-Zn 3 P 2 nanoparticles from common phosphorus precursor tris(trimethylsilyl)phosphine and environmentally benign zinc carboxylates. Shelling of the nanoparticles with zinc sulfide is shown as a method of preventing oxidation and improving the optical properties of the nanoparticles. These results show a route to stabilizing α-Zn 3 P 2 nanoparticles for optoelectronic device applications.

25 ENERGY STORAGE↗
DOE OSTI2022

III-Nitride p-down green (520 nm) light emitting diodes with near-ideal voltage drop

We demonstrate p-down green emitting LEDs with low turn-on voltage enabled by efficient tunnel junctions. Due to the polarization field alignment in the (In,Ga)N/GaN interface with the p-down orientation, the electrostatic depletion barrier for electron and hole injection is reduced when compared with the conventional p-up LEDs. A single (In,Ga)N/GaN heterostructure quantum well active region with a GaN homojunction tunnel junction exhibited very low forward operating voltage of 2.42 V at 20 A/cm 2 with a peak electroluminescence emission wavelength of 520 nm for current densities above 100 A/cm 2 . Furthermore, the bottom tunnel junction with minimal voltage drop enabled excellent hole injection into the bottom p-GaN layer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Heterologous synthesis of the complex homometallic cores of nitrogenase P- and M-clusters in Escherichia coli

Nitrogenase is an active target of heterologous expression because of its importance for areas related to agronomy, energy, and environment. One major hurdle for expressing an active Mo-nitrogenase in Escherichia coli is to generate the complex metalloclusters (P- and M-clusters) within this enzyme, which involves some highly unique bioinorganic chemistry/metalloenzyme biochemistry that is not generally dealt with in the heterologous expression of proteins via synthetic biology; in particular, the heterologous synthesis of the homometallic P-cluster ([Fe 8 S 7 ]) and M-cluster core (or L-cluster; [Fe 8 S 9 C]) on their respective protein scaffolds, which represents two crucial checkpoints along the biosynthetic pathway of a complete nitrogenase, has yet to be demonstrated by biochemical and spectroscopic analyses of purified metalloproteins. Here, we report the heterologous formation of a P-cluster-containing NifDK protein upon coexpression of Azotobacter vinelandii nifD, nifK, nifH, nifM, and nifZ genes, and that of an L-cluster-containing NifB protein upon coexpression of Methanosarcina acetivorans nifB, nifS, and nifU genes alongside the A. vinelandii fdxN gene, in E. coli. Our metal content, activity, EPR, and XAS/EXAFS data provide conclusive evidence for the successful synthesis of P- and L-clusters in a nondiazotrophic host, thereby highlighting the effectiveness of our metallocentric, divide-and-conquer approach that individually tackles the key events of nitrogenase biosynthesis prior to piecing them together into a complete pathway for the heterologous expression of nitrogenase. As such, this work paves the way for the transgenic expression of an active nitrogenase while providing an effective tool for further tackling the biosynthetic mechanism of this important metalloenzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Merging ab initio theory and few-body approach for (d, p) reactions

A framework for A(d, p)B reactions is introduced by merging the microscopic approach to computing the properties of the nucleon-target systems and the three-body n + p + A reaction formalism, thus providing a consistent link between the reaction cross sections and the underlying microscopic structure. In this first step toward a full microscopic description, we focus on the inclusion of the neutron-target microscopic properties. The properties of the neutron-target subsystem are encapsulated in the Green's function which is computed with the coupled Cluster theory using a chiral nucleon-nucleon and three-nucleon interactions. Subsequently, this many-body information is introduced in the few-body Green's Function Transfer approach to (d, p) reactions. Our benchmarks on stable targets 40,48 Ca show an excellent agreement with the data. We then proceed to make specific predictions for (d, p) on neutron rich 52,54 Ca isotopes. These predictions are directly relevant to testing the new magic numbers N = 32, 34 and are expected to be feasible in the first campaign of the projected FRIB facility.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Ferri-ionic coupling in Cu In P 2 S 6 nanoflakes: Polarization states and controllable negative capacitance

We consider nanoflakes of van der Waals ferrielectric Cu In P 2 S 6 covered by an ionic surface charge and reveal the appearance of polar states with a relatively large polarization of approximately 5 µC/ cm 2 and stored free charge of around 10 µC/ cm 2 , which can mimic “midgap” states associated with a surface-field-induced transfer of Cu and/or In ions in the van der Waals gap. The change in the ionic screening degree and mismatch strains induce a broad range of the transitions between paraelectric phase, antiferroelectric, ferrielectric, and ferri-ionic states in Cu In P 2 S 6 nanoflakes. The states’ stability and/or metastability is determined by the minimum of the system free energy consisting of electrostatic energy, elastic energy, and a Landau-type four-well potential of the ferrielectric dipole polarization. The possibility of governing the transitions by strain and ionic screening can be useful for controlling the tunneling barrier in thin-film devices based on Cu In P 2 S 6 nanoflakes. Additionally, we predict that the Cu In P 2 S 6 nanoflakes reveal features of the controllable negative capacitance effect, which make them attractive for advanced electronic devices, such as nanocapacitors and gate oxide nanomaterials with reduced heat generation. Published by the American Physical Society 2024

Physics↗
DOE OSTI2020

Spatial BCS-BEC crossover in superconducting $\textit{p–n}$ junctions

Here, we present a theory of superconducting $\textit{p–n}$ junctions. To this end, we consider a two band model of doped bulk semiconductors with attractive interactions between the charge carriers and derive the superconducting order parameter, the quasiparticle density of states, and the chemical potential as a function of the semiconductor gap $Δ_0$ and the doping level ε. We verify previous results for the quantum phase diagram for a system with constant density of states in the conduction and valence band, which show BCS-superconductor to Bose-Einstein-condensation (BEC) and BEC-to-insulator transitions as a function of doping level and the size of the band gap. Then, we extend this formalism to a density of states which is more realistic for 3D systems and derive the corresponding quantum phase diagram, where we find that a BEC phase can only exist for small band gaps $Δ_0 < Δ ^{\ast}_0$. For larger band gaps, we find rather a direct transition from an insulator to a BCS phase. Next, we apply this theory to study the properties of superconducting $\textit{p–n}$ junctions. We derive the spatial variation of the superconducting order parameter along the $\textit{p–n}$ junction. As the potential difference across the junction leads to energy band bending, we find a spatial crossover between a BCS and BEC condensate, as the density of charge carriers changes across the $\textit{p–n}$ junction. For the two-dimensional system, we find two possible regimes, when the bulk is in a BCS phase, a BCS-BEC-BCS junction with a single BEC layer in the space charge region, and a BCS-BEC-I-BEC-BCS junction with two layers of BEC condensates separated by an insulating layer. In three dimensions we find that there can also be a conventional BCS-I-BCS junction for semiconductors with band gaps exceeding $Δ^{\ast}_0$. Thus, we find that there can be BEC layers in the well controlled setting of doped semiconductors, where the doping level can be varied to change and control the thickness of BEC and insulator layers, making Bose-Einstein condensates thereby possibly accessible to experimental transport and optical studies in solid-state materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nonstatistical fluctuations in the 35 Cl(n,p) 35 S reaction cross section at fast-neutron energies from 0.6 to 6 MeV

The lack of experimental data on the 35 Cl(n,p) 35 S reaction above 100 keV has led to nuclear data evaluations that are relatively unconstrained at fast neutron energies. As a result, efforts to explore, develop, and potentially certify next generation reactor designs that incorporate chloride salts as a coolant material have been hindered. Here, we report partial cross section data for the 35 Cl(n,p) 35 S and 35 Cl(n,α) 32 P reactions at incident neutron energies between 0.6 MeV and 6 MeV. The measurement was performed using the pulsed beam of neutrons at the unmoderated WNR spallation neutron source at the Los Alamos Neutron Science Center, with the outgoing charged particles detected by the LENZ experimental setup, consisting of annular silicon detectors. Nonstatistical fluctuations in the 35 Cl(n,p 0 ) cross section were observed up to around 3 MeV, and the magnitude of the cross section was systematically lower than all available data evaluations at energies above 1 MeV. Modifications to the ENDF/B-VIII.0 data evaluation are suggested to better reproduce the energy averaged experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Probing spin-isospin excitations in proton-rich nuclei via the C 11 ( p , n ) N 11 reaction

Tracking the evolution of nuclear properties away from stability serves as a valuable test for nuclear models. In the present work, the (p,n) charge-exchange reaction was used to test the extraction of β- Gamow-Teller transition strengths, B(GT), from proton-rich unstable isotopes, and the resulting B(GT) values were compared to shell-model and ab-initio calculations. The 11 C(p,n) 11 N reaction was measured in inverse kinematics at 95 MeV/u at the National Superconducting Cyclotron Laboratory (NSCL). The B(GT) values to the $\frac{1^-}{2}$ state at 0.73 MeV and the $\frac{3^-}{2}$ state at 2.86 MeV in 11 N were determined to be 0.18(1) stat (3) sys and 0.18(1) stat (4) sys , respectively. These results are consistent with shell-model calculations using the wbp interaction after introducing a phenomenological quenching factor and with ab initio variational Monte Carlo calculations using the NV2 + 3Ia * NN and 3N interactions without any scaling. Additionally, this result is consistent with the B(GT) values extracted from mirror 11 B(n,p) and 11 B(t, 3 He) reactions. In conclusion, this experiment demonstrates the feasibility of using the (p,n) probe in inverse kinematics to extract B(GT) from proton-rich nuclei, although improved background suppression will be important in future experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Near-threshold resonances in C 11 and the B 10 ( p , α ) Be 7 aneutronic reaction

The nucleus 11 C plays an important role in the boron-proton fusion reactor environment as a catalyzer of the 10 B(p,α) 7 Be reaction which, by producing a long-lived isotope of 7 Be, poisons the aneutronic fusion process 11 B(p,2α) 4 He. The low-energy cross section of 10 B(p,α) 7 Be depends on the near-threshold states 7/2$^{+}_{1}$, 5/2$^{+}_{2}$, 5/2$^{+}_{3}$ in 11 C whose properties are primarily known from the indirect measurements. Here we investigate the continuum-coupling induced collectivization of these resonances in the shell model embedded in the continuum. We predict a significant enhancement of the 10 B(p,α) 7 Be cross section at energies accessible to the laser-driven hot plasma facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Impact of the equation of state on f - and p - mode oscillations of neutron stars

We investigate the impact of the neutron-star matter equation of state on the f- and p1-mode oscillations of neutron stars obtained within the Cowling approximation and linearized general relativity. The f- and p 1 -mode oscillation frequencies, and their damping times are calculated using representative sets of Skyrme Hartree-Fock and relativistic mean-field models, all of which reproduce nuclear systematics and support 2M ⊙ neutron stars. Our study shows strong correlations between the frequencies of f- and p 1 -modes and their damping times with the pressure of β-equilibrated matter at densities equal to or slightly higher than the nuclear saturation density ρ 0 . Such correlations are found to be almost independent of the composition of the stars. The frequency of the p 1 -mode of 1.4M ⊙ star is strongly correlated with the slope of the symmetry energy L 0 and β-equilibrated pressure at density ρ 0 . Compared to GR calculations, the error in the Cowling approximation for the f-mode is about 30% for neutron stars of low mass, whereas it decreases with increasing mass. Here, the accuracy of the p 1 -mode is better than 15% for neutron stars of maximum mass, and improves for lower masses and higher number of radial nodes. I.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Single spin asymmetry in forward p A collisions from the Pomeron-odderon interference

Working in the hybrid framework of the high energy p A collisions we identify a new contribution to transverse single spin asymmetry (SSA). The phase necessary for the SSA is provided by the Pomeron-odderon interference in the dense nuclear target. The complete formula for the p A → h X polarized cross section also contains the transversity distribution for the polarized projectile as well as the real part of the twist-three fragmentation function. We numerically estimate the asymmetry A N and its nuclear dependence. Based on a model computation we find that A N can be a percent level in the forward and low- P h ⊥ region. For large nuclei we find significant suppression, with A N ∝ A − 7 / 6 parametrically. As a notable feature we find a node of A N as a function of the P h ⊥ around the values of the initial saturation scale that could be used to test this mechanism experimentally. Published by the American Physical Society 2025

Benić, Sanjin↗
DOE OSTI2021

Mitigation of the internal p-n junction in CoS 2 -contacted FeS 2 single crystals: Accessing bulk semiconducting transport

Pyrite FeS 2 is an outstanding candidate for a low-cost, nontoxic, sustainable photovoltaic material, but efficient pyrite-based solar cells are yet to materialize. Recent studies of single crystals have shed much light on this by uncovering a p-type surface inversion layer on n-type (S-vacancy doped) crystals, and the resulting internal p-n junction. This leaky internal junction likely plays a key role in limiting efficiency in pyrite-based photovoltaic devices, also obscuring the true bulk semiconducting transport properties of pyrite crystals. Here, we demonstrate complete mitigation of the internal p-n junction in FeS 2 crystals by fabricating metallic CoS 2 contacts via a process that simultaneously diffuses Co (a shallow donor) into the crystal, the resulting heavy n doping yielding direct Ohmic contact to the interior. Low-temperature bulk transport studies of controllably Co- and S-vacancy doped semiconducting crystals then enable a host of previously inaccessible observations and measurements, including determination of donor activation energies (which are as low as 5 meV for Co), observation of an unexpected second activated transport regime, realization of electron mobility up to 2100 cm 2 V –1 s –1 , elucidation of very different mobilities in Co- and S-vacancy-doped cases, and observation of an abrupt temperaturedependent crossover to bulk Efros-Shklovskii variable-range hopping, accompanied by an unusual form of nonlinear Hall effect. Aspects of the results are interpreted with the aid of first-principles electronic structure calculations on both Co- and S-vacancy-doped FeS 2 . Furthermore, this work thus demonstrates unequivocal mitigation of the internal p-n junction in pyrite single crystals, with important implications for both future fundamental studies and photovoltaic devices

36 MATERIALS SCIENCE↗
DOE OSTI2022

Path to Increasing p-B11 Reactivity via ps and ns Lasers

The Lawson criterion for proton-boron (p-11B) thermonuclear fusion is substantially higher than that for deuterium-tritium (DT) because the fusion cross section is lower and peaks at higher ion energies. The Maxwellian averaged p-11B reactivity peaks at several hundred keV, where bremsstrahlung radiation emission may dominate over fusion reactions if electrons and ions are in thermal equilibrium and the losses are unrestricted. Nonequilibrium burn has often been suggested to realize the benefits of this aneutronic reaction, but the predominance of elastic scattering over fusion reactivity makes this difficult to achieve. The development of ultrashort pulse lasers (USPL) has opened new possibilities for initiating nonequilibrium thermonuclear burns and significant numbers of p-11B alpha particles have been reported from several experiments. We present an analysis that shows that these significant alpha yields are the result of beam fusion reactions that do not scale to net energy gain. We further find that the yields can be explained by experimental parameters and recently updated cross sections such that a postulated avalanche mechanism is not required. We use this analysis to understand the underlying physics of USPL-driven nonequilibrium fusion reactions and whether they can be used to initiate fusion burns. We conclude by outlining a path to increasing the p-11B reactivity towards the goal of achieving ignition and describing the design principles that we will use to develop a computational point design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Accurate determination of production data of the non-standard positron emitter 86 Y via the 86 Sr(p,n)-reaction

In view of several significant discrepancies in the excitation function of the 86 Sr(p,n) 86g+xm Y reaction which is the method of choice for the production of the non-standard positron emitter 86 Y for theranostic application, we carried out a careful measurement of the cross sections of this reaction from its threshold up to 16.2 MeV at Forschungszentrum Jülich (FZJ) and from 14.3 to 24.5 MeV at LBNL. Thin samples of 96.4% enriched 86 SrCO 3 were prepared by sedimentation and, after irradiation with protons in a stacked-form, the induced radioactivity was measured by high-resolution γ -ray spectrometry. The projectile flux was determined by using the monitor reactions nat Cu(p,xn) 62,63,65 Zn and nat Ti(p,x) 48 V, and the calculated proton energy for each sample was verified by considering the ratios of two reaction products of different thresholds. Additionally, the experimental cross section data obtained agreed well with the results of a nuclear model calculation based on the code TALYS. From the cross section data, the integral yield of 86 Y was calculated. Over the optimum production energy range E p = 14 → 7 MeV the yield of 86 Y amounts to 291 MBq/μA for 1 h irradiation time. This value is appreciably lower than the previous literature values calculated from measured and evaluated excitation functions. It is, however, more compatible with the experimental yields of 86 Y obtained in clinical scale production runs. The levels of the isotopic impurities 87m Y, 87g Y, and 88 Y were also estimated and found to be <2% in sum.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

PRIMO - The P&A Project Optimizer

In support of the Methane Emissions Reduction Program (MERP) and under the National Methane Emissions Reduction Initiative (NEMRI), the National Energy Technology Laboratory (NETL) and NETL site support contractors are developing and releasing an open-source decision-support tool (“PRIMO”) to help organizations determine which marginal conventional wells (MCWs) or other low-producing wells make the best candidates for plugging utilizing MERP funds, while also optimizing subsequent plugging and abandonment (P&A) campaigns for both program impact and efficiency. The framework—which is fully customizable—provides three main capabilities: 1. Ranking candidate wells (based on user preferences) 2. Identifying high-impact, high-efficiency P&A project candidates (with transparently computed scores for relevant metrics) 3. Comparing competing P&A projects quantitatively (through transparently computed project impact and efficiency scores) As such, PRIMO is a versatile, fully customizable tool that is meant to support organizations in making data-based, transparent, and defensible well selection and P&A project design decisions. For questions, comments or feedback, please contact primo@netl.doe.gov.

MERP↗
DOE OSTI2021

P- and S-Wave velocity and Indirect Tensile Measurements for Alluvium in Support of the Source Physics Experiments

Mechanical properties on alluvium blocks and core samples were determined to support the Source Physics Experiment Dry Alluvium Geology experimental series. Because material was not available directly from the experimental location, the alluvium blocks and core samples are intended to serve as surrogate material . P - and S - wave velocity was measured on cubes cut from the alluvium blocks and core with the intention to study variation from water content and measured direction (material anisotropy). Indirect tensile tests were conducted dry and with moisture ranging from 6 to 9.1%. For the range of water content tested, increasing moisture level resulted in slower P - and S - wave velocities. P - and S - wave variability is less influenced by material heterogeneity than moisture content. P - wave velocity ranges from 629 m/s to 2599 m/s and S - wave velocity ranges from 288 m/s to 1200 m/s. Counter to the velocity measurement findings, material variability on indirect tensile strength has a greater effect than moisture content. Compared to dry strength and at moisture levels from 6 to 9% the block's tensile strength was lowered by at least a factor of 5. Indirect tensile strength for the first block averaged 0.35 MPa and 0.25 MPa for dry and 8.9% moisture respectively. For the second block indirect tensile strength averaged 0.05 MPa for both dry and 6.4% moisture.

36 MATERIALS SCIENCE↗