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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Shuttling Majorana zero modes in disordered and noisy topological superconductors

The braiding of Majorana zero modes (MZMs) forms the fundamental building block for topological quantum computation. Braiding protocols which involve the physical exchange of MZMs are typically envisioned on a network of topological superconducting wires. An important component of these protocols is the transport of MZMs, which can be performed by using electric gates to locally tune sections of the wire between topologically trivial and nontrivial phases. In this work, we numerically simulate this transport by tuning a single section of a superconducting wire which contains either disorder (uncorrelated and correlated) or noise. We focus on the impact of these additional effects on the diabatic error, which describes unwanted transitions between the ground state and excited states. We show that the behavior of the average diabatic error is predominantly controlled by the statistics of the minimum bulk energy gap which is suppressed in the presence of disorder. The increase in diabatic error can be several orders of magnitude and is most deleterious when the disorder correlation length is a finite fraction of the transport distance and negligible when these lengths are far apart. In the presence of noise, the diabatic error is significantly enhanced due to optical transitions which depend on the minimum bulk energy gap as well as the frequency modes present in the noise. The results presented here serve to further characterize the diabatic error in disordered and noisy settings, which are important considerations in practical implementations of physical braiding schemes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes

In the realm of optically addressable qubits, a previously synthesized and characterized Cr( IV ) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previous experimental findings, but also show that qubits based on V and Ti centers could be more electronically stable than the Cr one, suggesting a lower electronic features dependency from their related geometry. In some cases geometrical deformations provide changes in relative energy gaps between triplet and singlet excited state, that could potentially swap, offering a different initialization process, and some inspiration for ligand design based on such deformations. Additionally, this study identifies an unsynthesized Ti( II ) compound as a promising candidate for molecular qubits. This finding highlights the role of computational multireference methods in the rational design of qubit systems.

Sauza-de la Vega, Arturo [Univ. of Chicago, IL (Un↗
DOE OSTI2023

Twisted Diindeno‐Fused Dibenzo[ a , h ]anthracene Derivatives and their Dianions

Abstract We report a facile synthesis of diindeno‐fused dibenzo[a,h]anthracene derivatives ( DIDBA‐2Cl , DIDBA‐2Ph , and DIDBA‐2H) with different degrees of non‐planarity using three substituents (chloro, phenyl, and hydrogen) of various sizes. The planarization of their cores, as evidenced by the decreased end‐to‐end torsional angles, was confirmed by X‐ray crystallography. Their enhanced energy gaps with twisting were investigated by a combination of spectroscopic and electrochemical methods with density functional theory, which showed a transition from singlet open‐shell to closed‐shell configuration. Moreover, their doubly reduced states, DIDBA‐2Ph 2− and DIDBA‐2H 2− , were achieved by chemical reduction. The structures of dianions were identified by X‐ray crystallographic analysis, which elucidated that the electron charging further distorted the backbones. The electronic structure of the dianions was demonstrated by experimental and theoretical approaches, suggesting decreased energy gaps with larger non‐planarity, different from the neutral species.

Gu, Yanwei↗
DOE OSTI2023

Twisted Diindeno‐Fused Dibenzo[ a , h ]anthracene Derivatives and their Dianions

Abstract We report a facile synthesis of diindeno‐fused dibenzo[a,h]anthracene derivatives ( DIDBA‐2Cl , DIDBA‐2Ph , and DIDBA‐2H) with different degrees of non‐planarity using three substituents (chloro, phenyl, and hydrogen) of various sizes. The planarization of their cores, as evidenced by the decreased end‐to‐end torsional angles, was confirmed by X‐ray crystallography. Their enhanced energy gaps with twisting were investigated by a combination of spectroscopic and electrochemical methods with density functional theory, which showed a transition from singlet open‐shell to closed‐shell configuration. Moreover, their doubly reduced states, DIDBA‐2Ph 2− and DIDBA‐2H 2− , were achieved by chemical reduction. The structures of dianions were identified by X‐ray crystallographic analysis, which elucidated that the electron charging further distorted the backbones. The electronic structure of the dianions was demonstrated by experimental and theoretical approaches, suggesting decreased energy gaps with larger non‐planarity, different from the neutral species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Pressure-induced metallization and loss of surface magnetism in FeSi

Single-crystalline FeSi samples with a conducting surface state were studied under high pressure and magnetic field by means of electrical resistance measurements to explore how the bulk semiconducting state and the surface state are tuned by the application of pressure. Here, we found that the energy gap associated with the semiconducting bulk phase begins to close abruptly at a critical pressure of ~10 GPa and the bulk material becomes metallic with no obvious sign of any emergent phases or non-Fermi liquid behavior in temperature dependent electrical resistance in the neighborhood of the critical pressure above 3 K. Moreover, the metallic phase appears to remain at near-ambient pressure upon release of the pressure. Interestingly, the hysteresis in the electrical resistance vs magnetic field curve associated with the magnetically ordered conducting surface state decreases with pressure and vanishes at the critical pressure, while the slope of the electrical resistance vs magnetic field curve, which has a negative value for pressure below the critical pressure, decreases in magnitude with pressure and changes sign at the critical pressure. Thus the conducting surface state and the corresponding two-dimensional magnetic order collapse at the critical pressure where the energy gap of the bulk material starts to close abruptly, revealing the connection between the conducting surface state and the semiconducting bulk state in FeSi.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High throughput discovery of enhanced visible photoactivity in Fe–Cr vanadate solar fuels photoanodes

Metal oxide solar absorbers are well suited for photoelectrochemical applications where requisite properties include stability in highly oxidizing environments, in addition to solar energy conversion. Metal vanadates are of particular interest due to their relatively low band gap energies compared to traditional, wide-gap photocatalysts. Concerted efforts on BiVO 4 -based photoanodes have revealed multiple avenues for improving the solar conversion efficiencies for photon energies above 2.5 eV but have not addressed the ultimate performance limitations from the undesirably high band gap energy. Fe and Cr vanadates have a lower band gap and thus a higher potential solar conversion efficiency, although to-date the absorbed 2–2.5 eV photons are not effectively converted to the desired anodic photocurrent. By using combinatorial synthesis and high throughput screening, we demonstrate that cation substitutions with the monoclinic MVO 4 phase (M = Cr, Fe) improves the utilization of photons in this energy range. Given the portfolio of photoanode improvement techniques available, we suggest optimization of (Cr 0.5 Fe 0.5 )VO 4 -based photoanodes as a promising path for enable solar fuel technologies.

14 SOLAR ENERGY↗
DOE OSTI2022

π-Extended Ligands in Two-Coordinate Coinage Metal Complexes

Two-coordinate carbene-M I -amide (cMa, M I = Cu, Ag, Au) complexes have emerged as highly efficient luminescent materials for use in a variety of photonic applications, due to their extremely fast radiative rates via thermally activated delayed fluorescence (TADF) from an interligand charge transfer (ICT) process. A series of cMa derivatives were prepared to examine the variables which affect the radiative rate with the goal of understanding the parameters that control the radiative TADF process in these materials. We find that blue emissive complexes with high photoluminescence efficiency (Φ PL > 0.95) and fast radiative rates (k r = 4 x 10 6 s -1 ) can be achieved by selectively extending the π-system of the carbene and amide ligands. Of note is the role played by increasing the separation between the hole and electron in the ICT excited state. Analysis of temperature dependent luminescence data along with theoretical calculations indicate that the hole-electron separation alters the energy gap between the lowest energy singlet and triplet states (ΔE ST ) while keeping the radiative rate for the singlet state unchanged. As a result, this interpretation provides guidelines for the design of new cMa derivatives with even faster radiative rates as well as those with slower radiative rates and thus extended excited state lifetimes.

14 SOLAR ENERGY↗
NASA NTRS1976

Effect of polarization on superfluidity in low density neutron matter

The singlet-state quasi-particle interaction in neutron matter is examined on the basis of results of a detailed evaluation of the Landau Fermi-liquid parameters for pure neutron effects, including polarization effects. This means that the interaction induced by exchange of density and spin-density excitations is taken into account. It is shown that polarization actually works to suppress the pairing matrix elements, owing to the spin dependence of the quasi-particle interaction and, ultimately, the balance of attraction, repulsion, and spin dependence in the fundamental two-neutron interaction. Since the isotropic energy gap and the condensation energy in low-density neutron-star matter are extremely sensitive functions of the pairing matrix elements, they will also be suppressed by the polarizability of the neutron medium.

Clark, J. W.↗
NASA NTRS1999

Growth of Homoepitaxial ZnO Semiconducting Films

As a high temperature semiconductor, ZnO has been used for many applications such as wave-guide, solar cells, and surface acoustic wave devices. Since the ZnO material has an energy gap of 3.3 eV at room temperature and an excitonic binding energy (60 meV) that is possible to make excitonic lasering at room temperature a recent surge of interest is to synthesize ZnO films for electro-optical devices. These applications require films with a smooth surface, good crystal quality, and low defect density. Homoepitaxial films have been studied in terms of morphology, crystal structure, and electrical and optical properties. ZnO single crystals are grown by the hydrothermal method. Substrates are mechanically polished and annealed in air for four hours before deposited films. The annealing temperature-dependence of ZnO substrates is studied. Films are synthesized by the off-axis reactive sputtering deposition. The films have very smooth surface with a roughness </= 5 nm on a 5 micrometers x 5 micrometers area. The full width at half maximum of film theta rocking curves measured by the x-ray diffraction is slightly larger than the crystal substrate. The film quality is determined by measuring the film resistivity, the Hall mobility, carrier densities and the energy band gap. The properties of ZnO films grown of (0001) ZnO and (0001) sapphire substrates will be also compared and discussed in the presentation.

Zhu, Shen↗
NASA NTRS2000

A semiempirical study for the ground and excited states of free-base and zinc porphyrin-fullerene dyads

The ground and excited states of a covalently linked porphyrin-fullerene dyad in both its free-base and zinc forms (D. Kuciauskas et al., J. Phys. Chem. 100 (1996) 15926) have been investigated by semiempirical methods. The excited-state properties are discussed by investigation of the character of the molecular orbitals. All frontier MOs are mainly localized on either the donor or the acceptor subunit. Thus, the absorption spectra of both systems are best described as the sum of the spectra of the single components. The experimentally observed spectra are well reproduced by the theoretical computations. Both molecules undergo efficient electron transfer in polar but not in apolar solvents. This experimental finding is explained theoretically by explicitly considering solvent effects. The tenth excited state in the gas phase is of charge-separated character where an electron is transferred from the porphyrin donor to the fullerene acceptor subunit. This state is stabilized in energy in polar solvents due to its large formal dipole moment. The stabilization energy for an apolar environment such as benzene is not sufficient to lower this state to become the first excited singlet state. Thus, no electron transfer is observed, in agreement with experiment. In a polar environment such as acetonitrile, the charge-separated state becomes the S, state and electron transfer takes place, as observed experimentally. The flexible single bond connecting both the donor and acceptor subunits allows free rotation by ca. +/- 30 degrees about the optimized ground-state conformation. For the charge-separated state this optimized geometry has a maximum dipole moment. The geometry of the charge-separated state thus does not change relatively to the ground-state conformation. The electron-donating properties of porphyrin are enhanced in the zinc derivative due to a reduced porphyrin HOMO-LUMO energy gap. This yields a lower energy for the charge-separated state compared to the free-base dyad.

Bridged Compounds/chemistry↗
DOE OSTI2021

Unraveling the intrinsic atomic physics behind x-ray absorption line shifts in warm dense silicon plasmas

Here, we present a novel free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter to cover a wide range of thermodynamic conditions and photon energies including the entire x-ray range. It uses Mermin–Kohn–Sham density functional theory with exchange-correlation (XC) thermal effects taken into account via a fully temperature dependent generalized gradient approximation XC functional. The methodology incorporates a combination of the ab initio molecular dynamics (AIMD) snapshotted Kubo–Greenwood optic data with a single-atom in simulation cell calculations to close the photon energy gap between the L and K edges and extend the K-edge tail toward many-keV photon energies. This gap arises in the standard scheme due to a prohibitively large number of bands required for the Kubo–Greenwood calculations with AIMD snapshots. Kubo–Greenwood data on snapshots provide an accurate description of optic properties at low photon frequencies slightly beyond the L-edge and x-ray absorption near edges structure (XANES) spectra, while data from periodic calculations with single atoms cover the tail regions beyond the edges. To demonstrate its applicability to mid-Z materials where the standard DFT-based approach is not computationally feasible, we have applied it to opacity calculations of warm dense silicon plasmas. These first-principles calculations revealed a very interesting phenomon of red-to-blue shift in K–L (1s → 2p) and K-edge absorptions along both isotherm and isochore, which are absent in most continuum-lowering models of traditional plasma physics. This new physics phenomenon can be attributed to the underlying competition between the screening of deeply bound core electrons and the screening of outer-shell electrons caused by warm-dense-plasma conditions. We further demonstrate that the ratio of 1s → 2p to the K-edge x-ray absorptions can be used to characterize warm-dense-plasma conditions. Eventually, based on our absorption calculations, we have established a first-principles opacity table (FPOT) for silicon in a wide range of material densities and temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

Optimization of GaN thin films via MOCVD

A unique characteristic of every semiconductor is the amount of energy required to break an electron bond in the lowest band of allowed states, the valence band. The energy necessary to set an electron free and allow it to conduct in the material is termed the energy gap (Eg). Semiconductors with wide bandgap energies have been shown to possess properties for high power, high temperature, radiation resistance damage, and short wavelength optoelectronic applications. Gallium nitride, which has a wide gap of 3.39 eV, is a material that has demonstrated these characteristics. Various growth conditions are being investigated for quality gallium nitride heteroepitaxy growth via the technique of low pressure metal organic chemical vapor deposition (MOCVD) that can be used for device development.

Dickens, Corey↗
DOE OSTI2021

Orbitally selective resonant photodoping to enhance superconductivity

Signatures of superconductivity at elevated temperatures above T c in high-temperature superconductors have been observed near 1/8 hole doping for photoexcitation with infrared or optical light polarized either in the CuO 2 plane or along the c axis. While the use of in-plane polarization has been effective for incident energies aligned to specific phonons, c-axis laser excitation in a broad range between 5 μm and 400 nm was found to affect the superconducting dynamics in striped La 1.88 5Ba 0.115 CuO 4 , with a maximum enhancement in the 1/ω dependence to the conductivity observed at 800 nm. This broad energy range, specifically 800 nm, is not resonant with any phonon modes, yet induced electronic excitations appear to be connected to superconductivity at energy scales well above the typical gap energies in the cuprates. A critical question is, What can be responsible for such an effect at 800 nm? Using time-dependent exact diagonalization, we demonstrate that the holes in the CuO 2 plane can be photoexcited into the charge reservoir layers at resonant wavelengths within a multiband Hubbard model. This orbitally selective photoinduced charge transfer effectively changes the in-plane doping level, which can lead to an enhancement of T c near the 1/8 anomaly.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum Multiple Eigenvalue Gaussian filtered Search: an efficient and versatile quantum phase estimation method

Quantum phase estimation is one of the most powerful quantum primitives. This work proposes a new approach for the problem of multiple eigenvalue estimation: Quantum Multiple Eigenvalue Gaussian filtered Search (QMEGS). QMEGS leverages the Hadamard test circuit structure and only requires simple classical postprocessing. QMEGS is the first algorithm to simultaneously satisfy the following two properties: (1) It can achieve the Heisenberg-limited scaling without relying on any spectral gap assumption. (2) With a positive energy gap and additional assumptions on the initial state, QMEGS can estimate all dominant eigenvalues to ϵ accuracy utilizing a significantly reduced circuit depth compared to the standard quantum phase estimation algorithm. In the most favorable scenario, the maximal runtime can be reduced to as low as log(1/ϵ). This implies that QMEGS serves as an efficient and versatile approach, achieving the best-known results for both gapped and gapless systems. Numerical results validate the efficiency of our proposed algorithm in various regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Line mixing effects in solar occultation spectra of the lower stratosphere - Measurements and comparisons with calculations for the 1932/cm CO2 Q branch

Line mixing effects have been observed in a CO2 Q branch recorded in 0.01/cm-resolution IR solar occultation spectra of the lower stratosphere. The spectral data were obtained by the Atmospheric Trace Molecule Spectroscopy Fourier transform spectrometer during the Spacelab 3 mission in the spring of 1985. Analysis of the 1932.47/cm Q branch of (C-12)(O-16)2 shows absorption coefficients below the band origin about 0.62 times those calculated using a standard Voigt line-shape function. Calculations of line mixing using the Lorentz halfwidths of the lines and a simple energy-gap scaling law to parameterize rotational energy transfer reproduce the observed absorption coefficients to about 10 percent. The present results provide the first quantitative information on air-broadened line mixing effects in a Q branch at low temperatures (about 210 K) and show that these effects are significant even at the low pressures of the lower stratosphere (about 100 mbar).

Rinsland, Curtis P.↗
DOE OSTI2023

Neutral band gap of carbon by quantum Monte Carlo methods

We present a method of calculating the energy gap of a charge-neutral excitation using only ground-state calculations. We report Quantum Monte Carlo calculations of Γ→ Γ and Γ → X particle-hole excitation energies in diamond carbon. We analyze the finite-size effect and find the same 1/L decay rate as that in a charged excitation, where L is the linear extension of the supercell. This slow decay is attributed to the delocalized nature of the excitation in supercells too small to accommodate excitonic binding effects. At larger system sizes, the apparent 1/L decay crosses over to a 1/L 3 behavior. Estimation of the scale of exciton binding can be used to correct finite-size effects of neutral gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological alloy engineering and locally linearized gap dependence on concentration

Alloy engineering is a well-established approach to tune various materials’ properties, but its application to topological alloys remains rudimentary. Of special interest is the band gap, the most defining property of topological materials; however, the concentration dependence of energy gaps in topological alloys remains unknown. Here we systematically investigate the band gap evolution of a topological alloy as a function of alloy concentration, using KZnSb 1-x Bi x as a prototype, based on first-principles calculations. In contrast to the well-established smooth bowing curve for a trivial gap in semiconductor alloys, we found that the topological gap evolves generally with a complex fragmented pattern due to topological phase transitions, and most strikingly a linear dependence on concentration locally in each distinct phase. Such gap linearization is fundamentally rooted in the linear dependence on alloy concentration of spin-orbit coupling (SOC) that predominantly determines a topological gap. Furthermore, we demonstrate topological alloy engineering as a general approach to tune the topological order by modulating the band edge composition and degeneracy through the alloying-induced interplay of SOC and atomic orbital on-site energy, while the linear gap dependence on alloy concentration remains independent of the degree of topological order.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths. In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors. With an energy gap of 2.7 eV at room temperature, and an efficient band- to-band transition, ZnSe has been studied extensively as the primary candidate for a blue light emitting diode for optical displays, high density recording, and military communications. By employing a ternary or quaternary system, the energy band gap of II-VI materials can be tuned to a specific range. While issues related to the compositional inhomogeneity and defect incorporation are still to be fully resolved, ZnSe bulk crystals and ZnSe-based heterostructures such as ZnSe/ZnSeS, ZnSe/ZnCdSe and ZnCdSe/ZnSeS have showed photopumped lasing capability in the blue-green region at a low threshold power and high temperatures. The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk H-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology.

Su, Ching-Hua↗