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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Fe{sup 2+} : ZnSe laser pumped by a nonchain electric-discharge HF laser at room temperature

The characteristics of a Fe{sup 2+} : ZnSe laser in a scheme with transverse pumping by a nonchain electric-discharge HF laser at room temperature are studied. Doping of ZnSe crystals with Fe{sup 2+} ions was performed by diffusion simultaneously through two surfaces under the conditions of thermodynamic equilibrium. It is found that the Fe{sup 2+} : ZnSe laser pulses are modulated by short spikes (3 – 7 ns at half maximum at low pump energies), whose number decreases and modulation depth increases as the pump energy decreases to a threshold value. A laser pulse energy of 30.6 mJ is achieved at a pulse duration at half maximum of ∼125 ns (at high pump energies); the possibility of a further increase in the energy of Fe{sup 2+} : ZnSe lasers pumped by nonchain HF lasers is discussed. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A Strategy for Increasing the Efficiency of the Oxygen Reduction Reaction in Mn-Doped Cobalt Ferrites

Alkaline fuel cells have drawn increasing attention as next-generation energy-conversion devices for electrical vehicles, since high pH enables the use of non-precious-metal catalysts. Herein, we report on a family of rationally designed Mn-doped cobalt ferrite (MCF) spinel nanocrystals, with an optimal composition Mn 0.8 (CoFe 2 ) 0.73 O 4 (MCF-0.8), that are effective electrocatalysts for the oxygen reduction reaction. MCF-0.8 exhibits a half-wave potential (E 1/2 ) of 0.89 V vs RHE in 1 M NaOH, only 0.02 V less than that of commercial Pt/C under identical testing conditions and, to the best of our knowledge, one of the highest recorded values in the literature. Moreover, MCF-0.8 exhibits remarkable durability (ΔE 1/2 = 0.014 V) after 10 000 electrochemical cycles. In situ X-ray absorption spectroscopy (XAS) reveals that the superior performance of the trimetallic MCF-0.8 originates from the synergistic catalytic effect of Mn and Co, while Fe helps preserve the spinel structure during cycling. We employed in situ XAS to track the evolution of the oxidation states and the metal–oxygen distances not only under constant applied potentials (steady state) but also during dynamic cyclic voltammetry (CV) (nonsteady state). The periodic conversion between Mn(III, IV)/Co(III) and Mn(II, III)/Co(II) as well as the essentially constant oxidation state of Fe during the CV suggests collaboration efforts among Mn, Co, and Fe. Mn and Co serve as the synergistic coactive sites to catalyze the oxygen reduction, apparently resulting in the observed high activity, while Fe works to maintain the integrity of the spinel structure, likely contributing to the remarkable durability of the catalyst. Furthermore, these findings provide a mechanistic understanding of the electrocatalytic processes of trimetallic oxides under real-time fuel cell operating conditions. This approach provides a new strategy to design high-performance non-precious-metal electrocatalysts for alkaline fuel cells.

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

Nanocrystalline Nickel-Substituted Lanthanum Cobaltites Synthesized by Urea Combustion Method: Magnetic and Transport Properties

We have systematically investigated the effect of Ni substitution on the structural, magnetic and transport properties of LaCoO{sub 3}. Single-phase rhombohedral structure with space group R-3c is confirmed by the Rietveld refinement of X-ray diffraction data in all samples. The unit cell parameters were found to increase with Ni doping. The FM and AFM were observed to coexist as confirmed by M–H hysteresis. Positive values of Θ for nickel-doped samples are consistent with the existence of FM interactions. The effective magnetic moment decreases with Ni substitution. All the samples exhibit temperaturedependent semiconducting behaviour. The electrical resistivity decreases considerably with increasing Ni content and with increasing temperature. The transport mechanism has been investigated by fitting a nearest-neighbour small polaron hopping (SPH) model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of sulfur doping on thermoelectric properties of tin selenide – A first principles study

In this work we present the thermoelectric properties of tin selenide (SnSe) and sulfur doped tin selenide(SnSe{sub (1-x)}S{sub x}, x= 0.125 and 0.25) obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Thermoelectric properties were calculated using BOLTZTRAP code using the constant relaxation time approximation at three different temperatures 300, 600 and 800 K. Seebeck coefficient (S) was found to decrease with increasing temperature, electrical conductivity (σ/τ) was almost constant in the entire temperature range and thermal conductivity (κ/τ) increased with increasing temperature for all samples. Sulfur doped samples showed enhanced seebeck coefficient, decreased thermal conductivity and decreased electrical conductivity at all temperatures. At 300 K, S increased from 1500 µV/K(SnSe) to 1720μV/K(SnSe{sub 0.75}S{sub 0.25}), thermal conductivity decreased from 5 × 10{sup 15} W/mKs(SnSe) to 3 × 10{sup 15} W/mKs(SnSe{sub 0.75}S{sub 0.25}), electrical conductivity decreased from 7 × 10{sup 20}/Ωms(SnSe) to 5 × 10{sup 20} /Ωms(SnSe{sub 0.75}S{sub 0.25}). These calculations show that sulfur doped tin selenide exhibit better thermoelectric properties than undoped tin selenide.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Synthesis and luminescent properties of Tb3+ doped BaLa2ZnO5 nanoparticles

Highlights: • First combustion-synthesis report of BaLa{sub 2-x}ZnO{sub 5}:xTb{sup 3+} nanophosphors. • Lattice parameters and atomic positions have been refined. • Critical distance for non-radiative energy transfer has been calculated. • These nanophosphors are suitable candidate for solid state lighting. • Some blue to green color tunability has been found. - Abstract: Nanophosphor powders of composition BaLa{sub 2}ZnO{sub 5}:Tb{sup 3+} have been synthesized via using urea assisted solution combustion method using metal nitrates as the precursor materials. The structural, morphological and luminescent properties have been investigated by powder X-ray diffraction (XRD) and photoluminescence (PL) spectroscopy. The Rietveld analysis showed that these nanophosphors crystallize in the tetrahedral phase with the 14/mcm (140) space group. The crystallite size was determined by Scherer formula and was found to be 70 nm. The photoluminescent excitation of these nanocrystals at 278 nm yielded the characteristic emission peaks at 545 nm and 489 nm due to {sup 5}D{sub 4} → {sup 7}F{sub 5} (magnetic-dipole) and {sup 5}D{sub 4} → {sup 7}F{sub 6} (electric-dipole) transitions, respectively. The optimum activator concentration was found to be 3 mol% and the concentration quenching arising from the over-doping was attributed to the quadrupole–quadrupole interactions. The excellent luminescent profile of these nano-scaled particles suggests their auspicious applications in the solid-state lighting and display technology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Energy transfer and 2.0 μm emission in Tm{sup 3+}/Ho{sup 3+} co-doped α-NaYF{sub 4} single crystals

Highlights: • Cubic NaYF{sub 4} single crystals co-doped with ∼1.90 mol% Tm{sup 3+} and various Ho{sup 3+} concentrations were grown by Bridgman method. • The maximum fluorescence lifetime was 23.23 ms for Tm{sup 3+} (1.90 mol%)/Ho{sup 3+} (3.89 mol%) co-doped α-NaYF{sub 4}. • The obtained energy transfer rate (W{sub ET}) and energy transfer efficiency (η) of Tm{sup 3+}:{sup 3}F{sub 4} are 1077 s{sup −1} and 95.0%, respectively. • The maximum emission cross section reached 1.06 × 10{sup −20} cm{sup 2}. - Abstract: Cubic NaYF{sub 4} single crystals co-doped with ∼1.90 mol% Tm{sup 3+} and various Ho{sup 3+} concentrations were grown by Bridgman method. The energy transfer from Tm{sup 3+} to Ho{sup 3+} and the optimum fluorescence emission around 2.04 μm of Ho{sup 3+} ion were investigated based on the measured absorption spectra, emission spectra, emission cross section and decay curves under excitation of 800 nm LD. The emission intensity at 2.04 μm increased with the increase of Ho{sup 3+} concentration from 0.96 mol% to 3.89 mol% when the concentration of Tm{sup 3+} was held constantly at ∼1.90 mol%. Moreover, the maximum emission cross section reached 1.06 × 10{sup −20} cm{sup 2} and the maximum fluorescence lifetime was 23.23 ms for Tm{sup 3+}(1.90 mol%)/Ho{sup 3+}(3.89 mol%) co-doped one. According to the measured lifetime of Tm{sup 3+} single-doped and Tm{sup 3+}/Ho{sup 3+} co-doped samples, the maximum energy transfer efficiency of Tm{sup 3+}:{sup 3}F{sub 4} level was 95.0%. Analysis on the fluorescence dynamics indicated that electric dipole–dipole is dominant for the energy transfer from Tm{sup 3+} to Ho{sup 3+}.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Colossal phonon drag enhanced thermopower in lightly doped diamond

Diamond is one of the most studied materials because of its unique combination of remarkable electrical, mechanical, thermal and optical properties. Using a fully self-consistent ab initio theory of coupled electron-phonon transport, we reveal another striking behavior: a huge drag enhancement of the thermopower of lightly doped diamond. Thermopower values of around 100,000 μV K –1 are found at 100 K, significantly exceeding the highest previously measured value in the correlated metal FeSb 2 , and occurring at much higher temperatures. The enormous thermopower in diamond arises primarily from exceptionally weak anharmonic phonon decay around and below 100 K that facilitates efficient momentum exchange between charge carriers and phonons through electron-phonon interactions. Exceedingly large thermoelectric power factors are also identified. Furthermore, this work gives insights into the physics of the coupled electron-phonon system in solids and advances our understanding of thermoelectric transport in the regime of strong drag.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Defect study in molecular beam epitaxy-grown HgCdTe films with activated and unactivated arsenic

A defect study was performed on molecular beam epitaxy-grown HgCdTe films in situ doped with arsenic. Doping was performed from either effusion cell or cracker cell, and studied were both as-grown samples and samples subjected to arsenic activation annealing. Electrical properties of the films were investigated with the use of ion milling as a means of “stirring” defects in the material. As a result of the study, it was confirmed that the most efficient incorporation of electrically active arsenic occurs at the cracking zone temperature of 700 °C. Interaction between arsenic and tellurium during the growth was observed and is discussed in the paper.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Comprehensive magnetic phase diagrams of the polar metal Ca 3 (Ru 0.95 Fe 0.05 ) 2 O 7

Polar metals exist as a rather unique class of materials as they combine two seemingly mutually exclusive properties (polar order and metallicity) in one system. So far only a few polar metals have been unambiguously identified; the magnetic ones are exceptionally rare. Here we investigate a 5% Fe-doped polar metal Ca 3 Ru 2 O 7 , via electrical transport, magnetization, microstrain, and optical second-harmonic generation measurements. We report the full magnetic phase diagrams (in the field-temperature space) for magnetic field H∥a and H∥b, which exhibit distinct field-dependent magnetizations behavior. In particular, for H∥a we found a ferromagnetic incommensurate spin structure, which is absent in the pure Ca 3 Ru 2 O 7 . Furthermore, we propose a microscopic spin model to understand this behavior, highlighting the role of Fe doping in tipping the delicate balance of the underlying exchange-interaction energy in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Wafer-scale quasi-layered tungstate-doped polypyrrole film with high volumetric capacitance

Layered materials are particularly attractive for supercapacitors because of their unique physical, electrical and chemical properties. In this work, we demonstrate a facile and scalable electrochemical deposition method for wafer-scale synthesis of quasi-layered tungstate-doped polypyrrole films (named TALPy) with controllable thickness and size. The as-prepared TALPy film exhibits a high gravimetric density and excellent volumetric capacitance, exceeding many high-performing carbon- and polymer-based film electrodes. Based on combined results of ex-situ X-ray diffraction (XRD), Raman and X-ray photoelectron spectroscopy (XPS), it is determined that TALPy stores charge through an ion intercalation process accompanied by change in oxidation states of polypyrrole backbone, which is referred as intercalation pseudocapacitance. All these results suggest the great promise of electrochemical deposition as a scalable and controllable bottom-up approach for synthesizing quasi-layered conductive organic-inorganic hybrid films for electrochemical energy storage applications with high volumetric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On the structural and impedance characteristics of Li- doped PEO, using n-butyl lithium in hexane as dopant

Nowadays polymer based solid state electrolytes for applications in rechargeable battery systems are highly sought after materials, pursued extensively by various research groups worldwide. Numerous methods are discussed in literature to improve the fundamental properties like electrical conductivity, mechanical stability and interfacial stability of polymer based electrolytes. The application of these electrolytes in Li-ion cells is still in the amateur state, due to low ionic conductivity, low lithium transport number and the processing difficulties. The present work is an attempt to study the effects of Li doping on the structural and transport properties of the polymer electrolyte, poly-ethelene oxide (PEO) (Molecular weight: 200,000). Li doped PEO was obtained by treating PEO with n-Butyllithium in hexane for different doping concentrations. Structural characterization of the samples was done by XRD and FTIR techniques. Impedance measurements were carried out to estimate the ionic conductivity of Li doped PEO samples. It is seen that, the crystallinity of the doped PEO decreases on increasing the doping concentration. XRD and FTIR studies support this observation. It is inferred that, ionic conductivity of the sample is increasing on increasing the doping concentration since less crystallinity permits more ionic transport. Impedance measurements confirm the results quantitatively.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Off state breakdown behavior of AlGaAs / InGaAs field plate pHEMTs

Off-state breakdown voltage, V{sub br}, is an important parameter determining the maximum power output of microwave Field Effect Transistors (FETs). In recent years, the use of field plates has been widely adopted to significantly increase V{sub br}. This important technological development has extended FET technologies into new areas requiring these higher voltages and power levels. Keeping with this goal, field plates were added to an existing AlGaAs / InGaAs pseudomorphic High Electron Mobility Transistor (pHEMT) process with the aim of determining the off-state breakdown mechanism and the dependency of V{sub br} on the field plate design. To find the mechanism responsible for breakdown, temperature dependent off-state breakdown measurements were conducted. It was found that at low current levels, the temperature dependence indicates thermionic field emission at the Schottky gate and at higher current levels, impact ionization is indicated. The combined results imply that impact ionization is ultimately the mechanism that is responsible for the breakdown in the tested transistors, but that it is preceded by thermionic field emission from the gate. To test the dependence of V{sub br} upon the field plate design, the field plate length and the etch depth through the highly-doped cap layer under the field plate were varied. Also, non-field plate devices were tested along side field plate transistors. It was found that the length of the etched region under the field plate is the dominant factor in determining the off-state breakdown of the more deeply etched devices. For less deeply etched devices, the length of the field plate is more influential. The influence of surface states between the highly doped cap layer and the passivation layer along the recess are believed to have a significant influence in the case of the more deeply etched examples. It is believed that these traps spread the electric field, thus raising the breakdown voltage. Three terminal breakdown voltages approaching 60V for the most deeply recessed devices are seen.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Electric-field-induced crossover of polarization reversal mechanisms in Al 1–x Sc x N ferroelectrics

Scandium-doped aluminum nitride, Al 1–x Sc x N, represents a new class of displacive ferroelectric materials with high polarization and sharp hysteresis along with high-temperature resilience, facile synthesizability and compatibility with standard CMOS fabrication techniques. The fundamental physics behind the transformation of unswitchable piezoelectric AlN into switchable Al–Sc–N ferroelectrics depends upon important atomic properties such as local structure, dopant distributions and the presence of competing mechanism of polarization switching in the presence of an applied electric-field that have not been understood. We computationally synthesize Al 1–x Sc x N to quantify the inhomogeneity of Sc distribution and phase segregation, and characterize its crystal and electronic structure as a function of Sc-doping. Nudged elastic band calculations of the potential energy surface and quantum molecular dynamics simulations of direct electric-field-driven ferroelectric switching reveal a crossover between two polarization reversal mechanisms—inhomogeneous nucleation-and-growth mechanism originating near Sc-rich regions in the limit of low applied fields and nucleation-limited-switching in the high-field regime. Finally, understanding polarization reversal pathways for these two mechanisms as well as the role of local Sc concentration on activation barriers provides design rules to identify other combinations of dopant elements, such as Zr, Mg etc. to synthesize superior AlN-based ferroelectric materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Half-metallic properties, single-spin negative differential resistance, and large single-spin Seebeck effects induced by chemical doping in zigzag-edged graphene nanoribbons

Ab initio calculations combining density-functional theory and nonequilibrium Green’s function are performed to investigate the effects of either single B atom or single N atom dopant in zigzag-edged graphene nanoribbons (ZGNRs) with the ferromagnetic state on the spin-dependent transport properties and thermospin performances. A spin-up (spin-down) localized state near the Fermi level can be induced by these dopants, resulting in a half-metallic property with 100% negative (positive) spin polarization at the Fermi level due to the destructive quantum interference effects. In addition, the highly spin-polarized electric current in the low bias-voltage regime and single-spin negative differential resistance in the high bias-voltage regime are also observed in these doped ZGNRs. Moreover, the large spin-up (spin-down) Seebeck coefficient and the very weak spin-down (spin-up) Seebeck effect of the B(N)-doped ZGNRs near the Fermi level are simultaneously achieved, indicating that the spin Seebeck effect is comparable to the corresponding charge Seebeck effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Evidence for oxygen vacancies movement during wake-up in ferroelectric hafnium oxide

The wake-up effect which is observed in ferroelectric hafnium oxide is investigated in yttrium doped hafnium oxide prepared by chemical solution deposition. It can be shown that not the amount of cycles but the duration of the applied electrical field is essential for the wake-up. Temperature dependent wake-up cycling in a range of −160 °C to 100 °C reveals a strong temperature activation of the wake-up, which can be attributed to ion rearrangement during cycling. By using asymmetrical electrodes, resistive valence change mechanism switching can be observed coincident with ferroelectric switching. From the given results, it can be concluded that redistribution of oxygen vacancies is the origin of the wake-up effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

p{sup +}-doping analysis of laser fired contacts for silicon solar cells by Kelvin probe force microscopy

Local rear contacts for silicon passivated emitter and rear contact solar cells can be established by point-wise treating an Al layer with laser radiation and thereby establishing an electrical contact between Al and Si bulk through the dielectric passivation layer. In this laser fired contacts (LFC) process, Al can establish a few μm thick p{sup +}-doped Si region below the metal/Si interface and forms in this way a local back surface field which reduces carrier recombination at the contacts. In this work, the applicability of Kelvin probe force microscopy (KPFM) to the investigation of LFCs considering the p{sup +}-doping distribution is demonstrated. The method is based on atomic force microscopy and enables the evaluation of the lateral 2D Fermi-level characteristics at sub-micrometer resolution. The distribution of the electrical potential and therefore the local hole concentration in and around the laser fired region can be measured. KPFM is performed on mechanically polished cross-sections of p{sup +}-doped Si regions formed by the LFC process. The sample preparation is of great importance because the KPFM signal is very surface sensitive. Furthermore, the measurement is responsive to sample illumination and the height of the applied voltage between tip and sample. With other measurement techniques like micro-Raman spectroscopy, electrochemical capacitance-voltage, and energy dispersive X-ray analysis, a high local hole concentration in the range of 10{sup 19 }cm{sup −3} is demonstrated in the laser fired region. This provides, in combination with the high spatial resolution of the doping distribution measured by KPFM, a promising approach for microscopic understanding and further optimization of the LFC process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Metal intercalation-induced selective adatom mass transport on graphene

Recent experiments indicate that metal intercalation is a very effective method to manipulate the graphene-adatom interaction and control metal nanostructure formation on graphene. A key question is mass transport, i.e., how atoms deposited uniformly on graphene populate different areas depending on the local intercalation. Using first-principles calculations, we show that partially intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron doping, and thus, an oscillatory electrostatic potential. As a result, this alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local structure study of Fe dopants in Ni-deficit Ni 3 Al alloys

We found that the local electronic and magnetic structure, hyperfine interactions, and phase composition of polycrystalline Ni–deficient Ni 3-x FexAl (x = 0.18 and 0.36) were investigated by means of 57 Fe Mössbauer spectroscopy. The samples were characterized by X–ray diffraction and magnetization measurements. The ab initio calculations performed with the projector augmented wave method and the calculations of the energies of iron point defects were done to elucidate the electronic structure and site preference of Fe doped Ni 3 Al. Moreover, the value of calculated electric field gradient tensor V zz =1.6 10 21 Vm -2 matches well with the results of Mössbauer spectroscopy and indicates that the Fe atoms occupy Ni sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗