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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

On the New Oxyarsenides Eu 5 Zn 2 As 5 O and Eu 5 Cd 2 As 5 O

The new quaternary phases Eu5Zn2As5O and Eu5Cd2As5O have been synthesized by metal flux reactions and their structures have been established through single-crystal X-ray diffraction. Both compounds crystallize in the centrosymmetric space group Cmcm (No. 63, Z = 4; Pearson symbol oC52), with unit cell parameters a = 4.3457(11) Å, b = 20.897(5) Å, c = 13.571(3) Å; and a = 4.4597(9) Å, b = 21.112(4) Å, c = 13.848(3) Å, for Eu5Zn2As5O and Eu5Cd2As5O, respectively. The crystal structures include one-dimensional double-strands of corner-shared MAs4 tetrahedra (M = Zn, Cd) and As–As bonds that connect the tetrahedra to form pentagonal channels. Four of the five Eu atoms fill the space between the pentagonal channels and one Eu atom is contained within the channels. An isolated oxide anion O2– is located in a tetrahedral hole formed by four Eu cations. Applying the valence rules and the Zintl concept to rationalize the chemical bonding in Eu5M2As5O (M = Zn, Cd) reveals that the valence electrons can be counted as follows: 5 × [Eu2+] + 2 × [M2+] + 3 × [As3–] + 2 × [As2–] + O2–, which suggests an electron-deficient configuration. The presumed h+ hole is confirmed by electronic band structure calculations, where a fully optimized bonding will be attained if an additional valence electron is added to move the Fermi level up to a narrow band gap (Eu5Zn2As5O) or pseudo-gap (Eu5Cd2As5O). In order to achieve such a formal charge balance, and hence, narrow-gap semiconducting behavior in Eu5M2As5O (M = Zn, Cd), europium is theorized to be in a mixed-valent Eu2+/ Eu3+ state.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Double-Layer Kagome Metals Pt 3 Tl 2 and Pt 3 In 2

The connectivity and inherent frustration of the kagome lattice can produce interesting electronic structures and behaviors in compounds containing this structural motif. Here we report the properties of Pt 3 X 2 (X = In and Tl) that adopt a double-layer kagome net structure related to that of the topologically nontrivial high-temperature ferromagnet Fe 3 Sn 2 and the density wave hosting compound V 3 Sb 2 . We examined the structural and physical properties of single crystal Pt 3 Tl 2 and polycrystalline Pt 3 In 2 using X-ray and neutron diffraction, magnetic susceptibility, heat capacity, and electrical transport measurements, along with density functional theory calculations of the electronic structure. Our calculations show that Fermi levels lie in pseudogaps in the densities of states with several bands contributing to transport, and this is consistent with our Hall effect, magnetic susceptibility, and heat capacity measurements. Although electronic dispersions, characteristic of simple kagome nets with nearest-neighbor hopping, are not clearly seen, likely due to the extended nature of the Pt 5d states, we do observe moderately large and non-saturating magnetoresistance values and quantum oscillations in the magnetoresistance and magnetization associated with the kagome nets of Pt.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Charge Transport Characteristics of Molecular Electronic Junctions Studied by Transition Voltage Spectroscopy

The field of molecular electronics is prompted by tremendous opportunities for using a single-molecule and molecular monolayers as active components in integrated circuits. Until now, a wide range of molecular devices exhibiting characteristic functions, such as diodes, transistors, switches, and memory, have been demonstrated. However, a full understanding of the crucial factors that affect charge transport through molecular electronic junctions should yet be accomplished. Remarkably, recent advances in transition voltage spectroscopy (TVS) elucidate that it can provide key quantities for probing the transport characteristics of the junctions, including, for example, the position of the frontier molecular orbital energy relative to the electrode Fermi level and the strength of the molecule–electrode interactions. These parameters are known to be highly associated with charge transport behaviors in molecular systems and can then be used in the design of molecule-based devices with rationally tuned electronic properties. This article highlights the fundamental principle of TVS and then demonstrates its major applications to study the charge transport properties of molecular electronic junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

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

Compositionally Complex Alloys: Some Insights from Photoemission Spectroscopy

Photoemission spectroscopy (PES) is an underrepresented part of current and past studies of compositionally complex alloys (CCA) such as high-entropy alloys (HEA) and their derivatives. PES studies are very important for understanding the electronic structure of materials, and are therefore essential in some cases for a correct description of the intrinsic properties of CCAs. Here, we present several examples showing the importance of PES. First, we show how the difference between the split-band structure and the common-band structure of the valence band (VB), observed by PES, can explain a range of properties of CCAs and alloys in general. A simple description of the band crossing in CCAs composed from the early and late transition metals showing a split band is discussed. We also demonstrate how a high-accuracy PES study can determine the variation in the density of states at the Fermi level as a function of Cu content in Ti-Zr-Nb-Ni-Cu metallic glasses. Finally, the first results of an attempt to single out the contributions of particular constituents in Cantor-type alloys to their VBs are presented. The basic principles of PES, the techniques employed in studies presented, and some issues associated with PES measurements are also described.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Large Nernst Effect and Thermodynamics Properties in Weyl Antiferromagnet

The noncollinear antiferromagnet Mn3Sn exhibits a large anomalous Hall effect (AHE) driven by a large Berry curvature despite the vanishingly small magnetization. Theoretically, the large Berry curvature in antiferromagnets is predicted to be induced by the time-reversal breaking Weyl state in momentum space. Here, we comprehensively study the thermal conductivity, specific heat, thermoelectric power S(T), and thermomagnetic power S ji (T) in single crystals of Mn 3 Sn. Mn 3 Sn exhibited a large spontaneous anomalous Nernst effect (ANE) at room temperature; in particular, the signal magnitude of Mn 3 Sn exceeded 0.6 µV/K, which is comparable to that of ordinary ferromagnets. The large ANE results from the magnetic Weyl states near the Fermi level E F and likely shares its origin with the AHE. Moreover, the possibility of Nernst-type thermoelectric modules was evaluated by analyzing the basic thermal and electric physical properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1972

Fuel cells and the theory of metals.

Metal theory is used to study the role of metal catalysts in electrocatalysis, with particular reference to alkaline hydrogen-oxygen fuel cells. Use is made of a simple model, analogous to that used to interpret field emission in vacuum. Theoretical values for all the quantities in the Tafel equation are obtained in terms of bulk properties of the metal catalysts (such as free electron densities and Fermi level). The reasons why some processes are reversible (H-electrodes) and some irreversible (O-electrodes) are identified. Selection rules for desirable properties of catalytic materials are established.

Bocciarelli, C. V.↗
NASA NTRS1974

A theoretical analysis of the current-voltage characteristics of solar cells

The current-voltage characteristics and efficiencies of solar cells are discussed. For one solar cell structure detailed curves are presented which include carrier densities, current densities, potential, and quasi-Fermi levels at different voltage levels both with and without optically generated carriers (AMO conditions). In addition some results are presented concerning the influence of various parameter variations such as lifetime, cell thickness, and high-low junction width on solar cell performance.

Hauser, J. R.↗
NASA NTRS1974

Ac electronic tunneling at optical frequencies

Rectification characteristics of non-superconducting metal-barrier-metal junctions deduced from electronic tunneling have been observed experimentally for optical frequency irradiation of the junction. The results provide verification of optical frequency Fermi level modulation and electronic tunneling current modulation.

Faris, S. M.↗
NASA NTRS1975

Surface photovoltage spectroscopy applied to gallium arsenide surfaces

The experimental and theoretical basis for surface photovoltage spectroscopy is outlined. Results of this technique applied to gallium arsenide surfaces, are reviewed and discussed. The results suggest that in gallium arsenide the surface voltage may be due to deep bulk impurity acceptor states that are pinned at the Fermi level at the surface. Establishment of the validity of this model will indicate the direction to proceed to increase the efficiency of gallium arsenide solar cells.

Bynik, C. E.↗
NASA NTRS1975

Efficiency of silicon solar cells as a function of base layer resistivity

This paper reports on a theoretical study of the limitations on silicon solar-cell efficiency for both n(+)-p and n(+)-p-p(+) type cells. Detailed calculations have been made of solar-cell operation using a general computer analysis program for semiconductor devices. The computer program, which simultaneously solves Poisson's equation and the electron and hole quasi-Fermi level equations, provides an accurate numerical solution of solar-cell operation without limiting assumptions or approximations. It is found that minority-carrier lifetime and heavy doping effects in the n(+) surface region present serious limitations to efficiency in low-resistivity silicon solar cells.

Dunbar, P. M.↗
NASA NTRS1975

Metal-thin film insulator-semiconductor solar cells

The characteristics of a specific M-I-S structure are analyzed for various assumed roles of the thin-film insulating layer. It is shown that the behavior of an ideal Schottky barrier is obtained in the case where the insulating layer does not hinder transport and no localized states are present (or, if present, their population is dictated by the metal Fermi level). The cell is a majority carrier device; by using the insulating layer to control transport, it becomes a minority carrier cell.

Fonash, S. J.↗
NASA NTRS1976

Strain effect on the electronic density of states and dc conductivity of disordered binary alloys

A single-band model calculation is developed for the effect of strain on the temperature variation of the electronic density of states and the electrical onductivity of disordered binary alloys. Experimentally, strain has only a small effect on the temperature variation of the conductivity. Shifts in the Fermi level and distortions of the density of states under different strains are found from the calculations. The small change in the temperature variation of conductivity under strain is a result of competition between these two effects. Methods to extract physical parameters characterizing alloys from measurements of the strain and temperature variation of the resistivity are discussed. Suggestions are also made about materials-selection criteria for strain-gauge applications.

Hwang, H.-C.↗
NASA NTRS1977

Ionization induced damage in crystalline silicon

Close examination of the interaction of the energetic knock-on atoms with the local lattice environment reveals a damage mechanism which does satisfy the experimental data on proton irradiation of silicon. A proton-atom interaction with high energy transfer is considered where the proton path is delineated by a trail of ionization, and the silicon ion path is characterized by much heavier ionization terminating in a dense displacement cluster. At collision, many of the silicon electrons are stripped off, and the resulting energetic ion subsequently loses energy rapidly by Coulomb interaction with bound electrons. The rate of energy loss depends on the charge state and velocity of the knock-on ion. For ion energies in excess of 1 MeV, the intensity of ionization is sufficient to permit lattice atoms, stripped of their binding electrons, to reorient randomly before having an opportunity to recombine with electrons and re-establish the lattice. The path of a knock-on ion thus becomes a thin cylinder of amorphous material within the crystal. Amorphous silicon has a Fermi level closer to mid-band than does single crystal silicon, and a strong field therefore, results around this damaged region. The field produces a large depletion region, representing a very large capture cross section for minority carriers.

Meulenberg, A., Jr.↗
NASA NTRS1978

Photon degradation effects in terrestrial solar cells

Reduction in cell output was observed in N(+)/P cells upon exposure to illumination or upon the application of a sufficiently high forward bias. Conversely, an enhancement in output was observed when P(+)/N cells were illuminated. Investigations performed on N(+)/P cells indicated that a recombination center located at E sub c - 0.37 eV in the forbidden band was responsible for the loss in output. The center was electrically inactive in its ground state but was activated either by raising the minority carrier quasi-Fermi level sufficiently close to the latent center energy level in the band gap, or by direct excitation of electrons from the valence band to the latent center level. The center was identified as a complex of a lattice defect and a silver atom or cluster of atoms.

Weizer, V. G.↗
NASA NTRS1978

Recombination-generation currents in degenerate semiconductors

The classical Shockley-Read-Hall theory of free carrier recombination and generation via traps is extended to degenerate semiconductors. A concise and simple expression is found which avoids completely the concept of a Fermi level, a concept which is alien to nonequilibrium situations. Assumptions made in deriving the recombination generation current are carefully delineated and are found to be basically identical to those made in the original theory applicable to nondegenerate semiconductors.

Von Roos, O.↗
NASA NTRS1979

Photon-degradation effects in terrestrial silicon solar cells

The effect of instability in terrestrial solar cells and identification of mechanisms involved are presented. The effect is similar to photon-induced degradation in radiation-damaged space solar cells, with reduction in cell output in n(+)/p cells upon exposure to illumination or upon the application of a sufficiently high forward bias. It was found that the photon-degradation effect is caused by a recombination center identified as a complex of a lattice defect and a silver atom or cluster of atoms. The center is electrically inactive in its ground state but can be activated by raising the minority-carrier quasi-Fermi level to coincide with the position of the latent-center level in the band gap, or by direct excitation of electrons from the valence band to the latent-center level. Photon degradation can be prevented by avoiding the introduction of silver through the use of a clean diffusion system and clean initial material, or by eliminating lattice damage by sufficient surface material removal prior to diffusion and restricting diffusion temperatures to 875 C or below.

Weizer, V. G.↗
NASA NTRS1980

Theory of extrinsic and intrinsic heterojunctions in thermal equilibrium

A careful analysis of an abrupt heterojunction consisting of two distinct semiconductors either intrinsic or extrinsic is presented. The calculations apply to a one-dimensional, nondegenerate structure. Taking into account all appropriate boundary conditions, it is shown that the intrinsic Fermi level shows a discontinuity at the interface between the two materials which leads to a discontinuity of the valence band edge equal to the difference in the band gap energies of the two materials. The conduction band edge stays continuous however. This result is independent of possible charged interface states and in sharp contrast to the Anderson model. The reasons for this discrepancy are discussed.

Von Ross, O.↗