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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
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 OSTI2023

Electronic structure, magnetic properties, spin orientation, and doping effect in Mn 3 Si 2 Te 6

The layered material Mn 3 Si 2 Te 6 , with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, in this study, using density functional theory and classical Monte Carlo (MC) methods, we systematically study this system with the 3d 5 electronic configuration. Near the Fermi level, the states are mainly contributed by Te 5p orbitals hybridized with Mn 3d orbitals, resembling a charge-transfer system. Furthermore, the spin orientations of the ferrimagnetic (FiM) ground state display different conductive behaviors when along the ab plane or out-of-plane directions: insulating vs metallic states. The energy difference between the FiM [110] insulating and FiM [001] metallic phases is very small (~0.71 meV/Mn) . Changing the angle θ of spin orientation from in-plane to out-of-plane directions, the band gaps of this system are gradually reduced, leading to an insulator-metal transition, resulting in an enhanced electrical conductivity, related to the colossal angular magnetoresistance (MR) effect. Although the three main magnetic couplings were found to be antiferromagnetic, overall the ground state is FiM. In addition, we also constructed the magnetic phase diagram using the classical XY spin model studied with the MC method. Three magnetic phases were obtained, including antiferromagnetic order, noncollinear spin patterns, and FiM order. Moreover, we also investigated the Se and Ge doping into the Mn 3 Si 2 Te 6 system: the FiM state has the lowest energy among the magnetic candidates for both Se- and Ge-doped cases. The magnetic anisotropy energy (MAE) decreases in the Se-doped case because the Mn orbital moment is reduced as the doping x increases. Due to the small spin-orbit-coupling effect of Se, the insulator-metal transition caused by the spin orientation disappears in the Se-doped case, resulting in an insulating phase in the FiM [001] phase. This causes a reduced colossal angular MR. However, both the MAE and the band gap of the Ge-doped case do not change much with increasing doping x . Our results for Mn 3 Si 2 Te 6 could provide guidance to experimentalists and theorists working on this system or related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Approaching theoretical specific capacity of iron-rich lithium iron silicate using graphene-incorporation and fluorine-doping

Lithium iron silicate, Li 2 FeSiO 4 , is a promising cathode material for lithium ion batteries due to its high theoretical specific capacity, earth abundance, low cost, and environmental friendliness. The challenges of Li 2 FeSiO 4 as a practical cathode material are (1) the low electronic and ionic conductivity and (2) the low discharge voltage. The approach of incorporating graphene sheets into the nanostructure of Li 2 FeSiO 4 is used for dealing with the low conductivities while fluorine doping is intended to increase the discharge voltage. The fluorine-doped and graphene-incorporated iron-rich lithium iron silicate F-LFSO/G nanomaterials were successfully synthesized using a facile/efficient hydrothermal method with excellent performance, 328.43 mA h g -1 at 0.1C rate, approaching their theoretical specific capacity, 99% of 331 mA h g -1 . This clearly reveals that the reversible (de)lithiation of 2 Li + ions per F-LFSO has been realized as a result of these approaches. The (de)lithiation process has been studied using in operando high energy synchrotron X-ray absorption near edge spectroscopy and X-ray photoelectron spectroscopy aided by theoretical modeling, which reveals that F doping deeply changes the O electron configuration in F-LFSO, and consequently makes the Li + ion transfer easier, while the reversible redox of oxygen can be utilized to achieve high specific capacity.

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

Enhancing durability and activity toward oxygen evolution reaction using single-site Re-doped NiFeO x catalysts at ampere-level

NiFeO x materials are known as among the most active catalysts toward oxygen evolution reaction (OER) for hydrogen generation in alkaline media. Nevertheless, the long-term durability of NiFeO x catalysts for OER is still too far to the industrial application. Herein, we prepared a NiFeReO x catalyst with single-site Re dopants and observed that the single-site Re dopants could significantly enhance the durability without compromising the activity. A cell voltage of 1.82 V without iR correction is noted at the current density of 3000 mA cm –2 in anion-exchange membrane water electrolyzer (AEMWE) with NiFeReO x catalyst, and a very small degradation is observed under 2000 and 1000 mA cm –2 , which remarkably outperforms the pristine NiFeO x . Additionally, the overpotential of 305 mV at 10 mA cm –2 is achieved with the NiFeReO x catalyst, which is lower than 50 mV compared with the pristine NiFeO x catalyst, together with a smaller Tafel slope of 54.3 mV dec -1 . The boosted OER durability and activity of the NiFeReO x catalyst could be attributed to the strong electron-withdrawing property of Re 7+ single atoms leading to the electronic structure optimization and stabilization of Ni/Fe active sites. Our insights propose a new path for designing NiFeO x catalysts with high durability and activity toward OER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Gallium-doped zinc oxide: nonlinear reflection and transmission measurements and modeling in the ENZ region

Abstract Strong nonlinear materials have been sought after for decades for applications in telecommunications, sensing, and quantum optics. Gallium-doped zinc oxide is a II–VI transparent conducting oxide that shows promising nonlinearities similar to indium tin oxide and aluminum-doped zinc oxide for the telecommunications band. Here we explore its nonlinearities in the epsilon near zero (ENZ) region and show n 2,eff values on the order of 4.5 × 10 −3 cm 2 GW −1 for IR pumping on 200–300 nm thin films. Measuring nonlinear changes in transmission and reflection with a white light source probe in the near-IR while exciting in the near-IR provides data in both time and wavelength. Three films varying in thickness, optical loss, and ENZ crossover wavelength are numerically modeled and compared to experimental data showing agreement for both dispersion and temporal relaxation. In addition, we discuss optimal excitation and probing wavelengths occur around ENZ for thick films but are red-shifted for thin films where our model provides an additional degree of freedom to explore. Obtaining accurate nonlinear measurements is a difficult and time-consuming task where our method in this paper provides experimental and modeled data to the community for an ENZ material of interest.

Ball, Adam (ORCID:0000000318167813)↗
DOE OSTI2023

Anti-site defect-induced disorder in compensated topological magnet MnBi2-xSbxTe4

Abstract The gapped Dirac-like surface states of compensated magnetic topological insulator MnBi 2-x Sb x Te 4 (MBST) are a promising host for exotic quantum phenomena such as the quantum anomalous Hall effect and axion insulating state. However, it has become clear that atomic defects undermine the stabilization of such quantum phases as they lead to spatial variations in the surface state gap and doping levels. The large number of possible defect configurations in MBST make studying the influence of individual defects virtually impossible. Here, we present a statistical analysis of the nanoscale effect of defects in MBST with x =0.64, by scanning tunnelling microscopy/spectroscopy. We identify (Bi,Sb) Mn anti-site defects to be the main source of the observed doping fluctuations, leading towards the formation of nanoscale charge puddles and effectively closing the transport gap. Our findings will guide further optimization of this material system via defect engineering, to enable exploitation of its promising properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Uncommon Behavior of Li Doping Suppresses Oxygen Redox in P2-Type Manganese-Rich Sodium Cathodes

Utilizing both cationic and anionic oxygen redox reactions is regarded as an important approach to exploit high-capacity layered cathode materials with earth abundant elements. It has been popular strategies to effectively elevate the oxygen redox activities by Li-doping to introduce unhybridized O 2p orbitals in Na x MnO 2 -based chemistries or enabling high covalency transition metals in P2-Na 0.66 Mn x TM 1-x O 2 (TM = Fe, Cu, Ni) materials. Here, we investigated the effect of Li doping on regulating the oxygen redox activities P2-structured Na 0.66 Ni 0.25 Mn 0.75 O 2 materials. Systematic X-ray characterizations and ab initio simulations have shown that the doped Li has uncommon behavior in modulating the density of states of the neighboring Ni, Mn and O, leading to the suppression of the existing oxygen and Mn redox reactivities and the promotion of the Ni redox. Furthermore, the findings provide a complementary scenario to current oxygen redox mechanisms and shed lights on developing new routes for high-performance cathodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Role of Spin–Orbit Coupling in Long Range Energy Transfer in Metal–Organic Frameworks

Metal–organic frameworks (MOFs) are emerging as a promising platform for solar energy conversion applications. Their potential utilization as efficient chromophores in artificial photosynthesis is closely related to the understanding of light-harvesting and energy transfer processes that occur within these molecular scaffolds. Herein, we present the photophysical investigation of Ru(II), Ir(III), and Os(II) polypyridyl complexes incorporated into the backbone of UiO-67. In this work, we systematically study the effect of spin–orbit coupling on dipole–dipole energy transfer in MOFs using steady-state and time-resolved spectroscopic techniques. The results of our work indicate successful triplet-to-singlet energy transfer and a sizable increase in the transfer kinetics and critical distance, as direct consequences of strong spin–orbit couplings. Remarkably, the reported R 0 value for OsDCBPY (R 0 = 88 ± 10 Å) represents one of the largest Förster distances observed in an MOF. Collectively, this work contributes to the general knowledge of energy transfer in materials and provides groundwork for efficient utilization in artificial photosynthetic assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Method of mitigating titanium impurities effects in p-type silicon material for solar cells

Microstructural evaluation tests performed on Cu-doped, Ti-doped and Cu/Ti doped p-type silicon single crystal wafers, before and after the solar cell fabrication, and evaluation of both dark forward and reverse I-V characteristic records for the solar cells produced from the corresponding silicon wafers, show that Cu mitigates the unfavorable effects of Ti, and thus provides for higher conversion efficiency, thereby providing an economical way to reduce the deleterious effects of titanium, one of the impurities present in metallurgical grade silicon material.

Salama, A. M.↗
DOE OSTI2021

Activation of anionic redox in d 0 transition metal chalcogenides by anion doping

Expanding the chemical space for designing novel anionic redox materials from oxides to sulfides has enabled to better apprehend fundamental aspects dealing with cationic-anionic relative band positioning. Pursuing with chalcogenides, but deviating from cationic substitution, we here present another twist to our band positioning strategy that relies on mixed ligands with the synthesis of the Li 2 TiS 3-x Se x solid solution series. Through the series the electrochemical activity displays a bell shape variation that peaks at 260 mAh/g for the composition x = 0.6 with barely no capacity for the x = 0 and x = 3 end members. We show that this capacity results from cumulated anionic (Se 2– /Se n– ) and (S 2– /S n– ) and cationic Ti 3+ /Ti 4+ redox processes and provide evidence for a metal-ligand charge transfer by temperature-driven electron localization. Moreover, DFT calculations reveal that an anionic redox process cannot take place without the dynamic involvement of the transition metal electronic states. These insights can guide the rational synthesis of other Li-rich chalcogenides that are of interest for the development of solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Thermal stability of antiferroelectric-like Al:HfO 2 thin films with TiN or Pt electrodes

HfO 2 -based antiferroelectric-like thin films are increasingly being considered for commercial devices. However, even with initial promise, the temperature sensitivity of electrical properties such as loss tangent and leakage current remains unreported. 50 nm thick, 4 at. % Al-doped HfO 2 thin films were synthesized via atomic layer deposition with both top and bottom electrodes being TiN or Pt. A study of their capacitance vs temperature showed that the Pt/Al:HfO 2 /Pt had a relative dielectric permittivity of 23.30 ± 0.06 at room temperature with a temperature coefficient of capacitance (TCC) of 78 ± 86 ppm/°C, while the TiN/Al:HfO 2 /TiN had a relative dielectric permittivity of 32.28 ± 0.14 at room temperature with a TCC of 322 ± 41 ppm/°C. The capacitance of both devices varied less than 6% over 1 to 1000 kHz from –125 to 125 °C. Both capacitors maintained loss tangents under 0.03 and leakage current densities of 10 –9 –10 –7 A/cm 2 between –125 and 125 °C. The TiN/Al:HfO 2 /TiN capacitor maintained an energy storage density (ESD) of 18.17 ± 0.79 J/cm 3 at an efficiency of 51.79% ± 2.75% over the –125 to 125 °C range. The Pt/Al:HfO 2 /Pt capacitor also maintained a stable ESD of 9.83 ± 0.26 J/cm 3 with an efficiency of 62.87% ± 3.00% over the same temperature range. Finally, such low losses in both capacitors along with their thermal stability make antiferroelectric-like, Al-doped HfO 2 thin films a promising material for temperature-stable microelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Is Ba 3 In 2 O 6 a high- T c superconductor?

It has been suggested that Ba 3 In 2 O 6 might be a high-Tc superconductor. Experimental investigation of the properties of Ba 3 In 2 O 6 was long inhibited by its instability in air. Recently epitaxial Ba 3 In 2 O 6 with a protective capping layer was demonstrated, which finally allows its electronic characterization. The optical bandgap of Ba3In2O6 is determined to be 2.99 eV in-the (001) plane and 2.83 eV along the c-axis direction by spectroscopic ellipsometry. First-principles calculations were carried out, yielding a result in good agreement with the experimental value. Various dopants were explored to induce (super-)conductivity in this otherwise insulating material. Neither A- nor B-site doping proved successful. The underlying reason is predominately the formation of oxygen interstitials as revealed by scanning transmission electron microscopy and first-principles calculations. Additional efforts to induce superconductivity were investigated, including surface alkali doping, optical pumping, and hydrogen reduction. To probe liquid-ion gating, Ba 3 In 2 O 6 was successfully grown epitaxially on an epitaxial SrRuO 3 bottom electrode. So far none of these efforts induced superconductivity in Ba 3 In 2 O 6 , leaving the answer to the initial question of whether Ba 3 In 2 O 6 is a high-T c superconductor to be 'no' thus far.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Design, construction, and operation of a 1-ton Water-based Liquid scintillator detector at Brookhaven National Laboratory

Water-based liquid scintillators (WbLS) are a new class of detector materials that provide efficient and tunable detection of both Cherenkov and scintillation light. A massive WbLS neutrino detector with suitable photosensor coverage for low intensity light detection could therefore reconstruct the momentum of an energetic charged particle and also have enhanced low-energy sensitivity. These materials are also better suited for metal doping broadening the potential scientific utility. Here, we recently constructed and commissioned a 1-ton WbLS detector with good photosensor coverage and a capable data acquisition and calibration system. We intend to use this flexible detector system as a testbed for WbLS R&D. In this paper we give an overview of the 1-ton system and provide some early results.

47 OTHER INSTRUMENTATION↗
NASA NTRS1975

Replica grating study

Methods are outlined which were used to test the response of replica diffraction gratings to a space environment, specifically the response of the replica gratings to thermal-vacuum and electron irradiation stress. It is concluded that there probably is some degradation to thermal stress, but that there is probably no significant degradation due to a vacuum environment. It is further concluded that the degradation of performance of replica gratings because of electron irradiation is due to the interaction of the electrons and the replica grating substrate and not to the replication material itself. Replica and original gratings on the same substrate material should thus respond to particle irradiation in the same manner. A study is presented on the variation of refraction index of a space-related material, Nd:CaF2, with wavelength, percent neodymium doping, and temperature.

Gunter, R. C., Jr.↗
NASA NTRS1980

Design, fabrication and testing of an optical temperature sensor

The laboratory breadboard optical temperature sensor based on the temperature dependent absorptive characteristics of a rare earth (europium) doped optical fiber. The principles of operation, materials characterization, fiber and optical component design, design and fabrication of an electrooptic interface unit, signal processing, and initial test results are discussed. Initial tests indicated that, after a brief warmup period, the output of the sensor was stable to approximately 1 C at room temperature or approximately + or - 0.3 percent of point (K). This exceeds the goal of 1 percent of point. Recommendations are presented for further performance improvement.

Morey, W. W.↗
NASA NTRS1994

Emittance Theory for Thin Film Selective Emitter

Thin films of high temperature garnet materials such as yttrium aluminum garnet (YAG) doped with rare earths are currently being investigated as selective emitters. This paper presents a radiative transfer analysis of the thin film emitter. From this analysis the emitter efficiency and power density are calculated. Results based on measured extinction coefficients for erbium-YAG and holmium-YAG are presented. These results indicated that emitter efficiencies of 50 percent and power densities of several watts/sq cm are attainable at moderate temperatures (less than 1750 K).

Chubb, Donald L.↗
NASA NTRS2009

Liquid crystal devices especially for use in liquid crystal point diffraction interferometer systems

Liquid crystal point diffraction interferometer (LCPDI) systems that can provide real-time, phase-shifting interferograms that are useful in the characterization of static optical properties (wavefront aberrations, lensing, or wedge) in optical elements or dynamic, time-resolved events (temperature fluctuations and gradients, motion) in physical systems use improved LCPDI cells that employ a "structured" substrate or substrates in which the structural features are produced by thin film deposition or photo resist processing to provide a diffractive element that is an integral part of the cell substrate(s). The LC material used in the device may be doped with a "contrast-compensated" mixture of positive and negative dichroic dyes.

Marshall, Kenneth L.↗