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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Electrical Conductivity of HgTe at High Temperatures

The electrical conductivity of HgTe was measured using a rotating magnetic field method from 300 K to the melting point (943 K). A microscopic theory for electrical conduction was used to calculate the expected temperature dependence of the HgTe conductivity. A comparison between the measured and calculated conductivities was used to obtain the estimates of the temperature dependence of Gamma(sub 6)-Gamma(sub 8) energy gap from 300 K to 943 K. The estimated temperature coefficient for the energy gap was comparable to the previous results at lower temperatures (less than or equal to 300 K). A rapid increase in the conductivity just above 300 K and a subsequent decrease at 500 K is attributed to band crossover effects. This paper describes the experimental approach and some of the theoretical calculation details.

Li, C.↗
DOE OSTI2024

Spontaneous Gap Opening and Potential Excitonic States in an Ideal Dirac Semimetal Ta 2 Pd 3 Te 5

The opening of an energy gap in the electronic structure generally indicates the presence of interactions. In materials with low carrier density and short screening length, long-range Coulomb interaction favors the spontaneous formation of electron-hole pairs, so called excitons, opening an excitonic gap at the Fermi level. Excitonic materials host unique phenomena associated with pair excitations. However, there is still no generally recognized single-crystal material with excitonic order, which is, therefore, awaited in condensed matter physics. Here, we show that excitonic states may exist in the quasi-one-dimensional material Ta 2 Pd 3 Te 5 , which has an almost ideal Dirac-like band structure, with the Dirac point located exactly at the Fermi level. We find that an energy gap appears at 350 K, and it grows with decreasing temperature. The spontaneous gap opening is absent in a similar material Ta 2 Ni 3 Te 5 . Intriguingly, the gap is destroyed by the potassium deposition on the crystal, likely due to extra-doped carriers. Furthermore, we observe a pair of in-gap flat bands, which is an analog of the impurity states in a superconducting gap. All these observations can be properly explained by an excitonic order, providing Ta 2 Pd 3 Te 5 as a new and promising candidate realizing excitonic states. Published by the American Physical Society 2024

Zhang, Peng (ORCID:0000000225634670)↗
DOE OSTI2022

Probing the Effects of Electronic–Vibrational Resonance on the Rate of Excited-State Energy Transfer in Bacteriochlorin Dyads

Here, the impact of vibrational–electronic resonances on the rate of excited-state energy transfer is examined in a set of bacteriochlorin dyads that employ the same phenylethyne linker. The donor/acceptor excited-state energy gap is tuned from ~200 to ~1100 cm –1 using peripheral substituents on the donor and acceptor bacteriochlorin macrocycles. Ultrafast energy transfer is observed with rate constants of (0.3 ps) –1 to (1.7 ps) –1 , which agree with those predicted by Förster theory to within a factor of 2. Furthermore, the measured rates follow a trend-line with only small deviations that do not correlate with the density of vibrations at the donor/acceptor excited-state energy gap. Thus, if vibrational–electronic resonances occur in any of these dyads, which seems likely, the impact on the rate of energy transfer is small.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Dynamical evolution in the D1D5 CFT

It is interesting to ask: how does the radial space direction emerge from the CFT in gauge-gravity duality? In this context we resolve a long-standing puzzle with the gravity duals of two classes of states in the D1D5 CFT. For each class the CFT states are in the untwisted sector, suggesting that the energy gap should be 1/R y where R y is the radius of the circle on which the D1D5 CFT is compactified. For one class of states, the gravity dual indeed has exactly this gap, while for the other class, the gravity dual has a very deep throat, leading to an energy gap much smaller than 1/R y . We resolve this puzzle by showing that for the latter class of states, perturbing the CFT off its free point leads to the formation of a band structure in the CFT. We also explain why such a band structure does not arise for the first class of states. Thus for the case where a deep throat emerges in the gravity description, the dynamics of falling down this throat is described in the CFT as a sequential ‘hopping’ between states all of which have the same energy at the free point; this hopping amplitude converts an integer spaced spectrum into a closely spaced band of energy levels.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Effect of off-diagonal elements in the Wannier Hamiltonian on DFT + DMFT for low-symmetry materials: Study of Li 2 MnO 3

Here, we study the effect of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of the low-symmetry material Li 2 MnO 3 ( C2/m ), using dynamical mean field theory calculations with a continuous-time quantum Monte Carlo impurity solver. The presence of significant off-diagonal elements leads to a pronounced suppression of the energy gap. The off-diagonal elements are largest when the Wannier projection is used based on the global coordinate, and they remain substantial even with the projection using the local coordinate close to the direction of Mn-O bonds. We show that the energy gap is enhanced by the diagonalization of the Mn d block in the full p-d Hamiltonian with the application of a unitary rotation matrix. Additionally, the inclusion of small double counting energy is crucial for achieving the experimental gap by reducing p-d hybridization. Furthermore, we establish the efficiency of a low-energy (d-only basis) model for studying the electronic structure of Li 2 MnO 3 , as the Wannier basis represents a hybridized state of Mn d and O p orbitals. These findings suggest an appropriate approach for investigating low-symmetry materials using the density functional theory plus dynamical mean field theory (DFT + DMFT) method. We also find that the antiferromagnetic ground state $\Gamma$ 2u is stable with U ≤ 2 eV within density functional theory+$U$ calculations, which is much smaller than the widely used U = 5 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Composite fermion mass: Experimental measurements in ultrahigh quality two-dimensional electron systems

Composite fermions (CFs), exotic quasiparticles formed by pairing an electron and an even number of magnetic flux quanta, emerge at high magnetic fields in an interacting electron system, and can explain phenomena such as the fractional quantum Hall state (FQHS) and other many-body phases. CFs possess an effective mass (m CF ) whose magnitude is inversely related to the most fundamental property of a FQHS, namely its energy gap. Here we present here experimental measurements of m CF in ultrahigh quality two-dimensional electron systems confined to GaAs quantum wells of varying thickness. An advantage of measuring m CF over gap measurements is that mass values are insensitive to disorder and are therefore ideal for comparison with theoretical calculations, especially for high-order FQHS. Our data reveal that m CF increases with increasing well width, reflecting a decrease in the energy gap as the electron layer becomes thicker and the in-plane Coulomb energy softens. Comparing our measured masses with available theoretical results, we find significant quantitative discrepancies, highlighting that more rigorous and accurate calculations are needed to explain the experimental data.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Carrier generation, recombination, trapping, and transport in semiconductors with position-dependent composition

The spatial variation of the chemical composition of a semiconductor modifies the ideal one-electron energy band model as well as the Shockley equations for carrier recombination and transport in two important ways. The random component of the spatial variation introduces localized states in the energy gap by perturbing the band states. The nonrandom component gives rise to the position dependences of the conduction and valence band edges or the electron affinity and the energy gap. This paper gives the modifications of the Shockley equations from these two effects as well as an example of the steady-state recombination rate from distributed gap states in junction solar cells

Sah, C.-T.↗
NASA NTRS1990

InAs/Ga(1-x)In(x)Sb superlattices for infrared detector applications

The successful growth of InAs/Ga(1-x)In(x)Sb superlattices and their optical and structural characterization is discussed. Samples were grown by molecular beam epitaxy at fairly low substrate temperatures (less than 400 C). Structural quality was assessed by reflection high energy electron difrraction, transmission electron microscopy, and x ray diffraction. Excellent structures were achieved for growth on thick, strain relaxed GaSb buffer layers on GaAs substrates, despite a residual threading dislocation density of 10(exp 9)cm(exp -2) originating at the GaSb/GaAs interface. Despite a lattice mismatch of 1.7 percent, InAs/Ga(0.75)In(0.25)Sb superlattices are observed to be free of misfit dislocations at the thicknesses examined here, owing to the close lattice match between the superlattice and GaSb, which evenly distributes compressive and tensile stresses between the InAs and Ga(0.75)In(0.25)Sb layers. Photoluminescence and photoconductivity measurements indicate that the energy gaps of the strain-layer superlattices are smaller than those of InAs/GaSb superlattices with the same layer thicknesses, and are in agreement with the theoretical predictions of Smith and Mailhiot. Energy gaps of 80 to 250 meV (15 to 5 microns) have been measured for InAs/Ga(0.75)In(0.25)Sb superlattices with 45 to 25 A/25 A layer thickness. Results demonstrate that far-infrared cutoff wavelengths are compatible with the thin superlattice layers required for strong optical absorption in type-II superlattices.

Miles, Richard H.↗
NASA NTRS2007

Photonic Bandgap (PBG) Shielding Technology

Photonic Bandgap (PBG) shielding technology is a new approach to designing electromagnetic shielding materials for mitigating Electromagnetic Interference (EM!) with small, light-weight shielding materials. It focuses on ground planes of printed wiring boards (PWBs), rather than on components. Modem PSG materials also are emerging based on planar materials, in place of earlier, bulkier, 3-dimensional PBG structures. Planar PBG designs especially show great promise in mitigating and suppressing EMI and crosstalk for aerospace designs, such as needed for NASA's Constellation Program, for returning humans to the moon and for use by our first human visitors traveling to and from Mars. Photonic Bandgap (PBG) materials are also known as artificial dielectrics, meta-materials, and photonic crystals. General PBG materials are fundamentally periodic slow-wave structures in I, 2, or 3 dimensions. By adjusting the choice of structure periodicities in terms of size and recurring structure spacings, multiple scatterings of surface waves can be created that act as a forbidden energy gap (i.e., a range of frequencies) over which nominally-conductive metallic conductors cease to be a conductor and become dielectrics. Equivalently, PBG materials can be regarded as giving rise to forbidden energy gaps in metals without chemical doping, analogous to electron bandgap properties that previously gave rise to the modem semiconductor industry 60 years ago. Electromagnetic waves cannot propagate over bandgap regions that are created with PBG materials, that is, over frequencies for which a bandgap is artificially created through introducing periodic defects

Bastin, Gary L.↗
DOE OSTI2021

Electronic nature of chiral charge order in the kagome superconductor CsV 3 Sb 5

Kagome superconductors with T C up to 7 K have been discovered for over 40 y. Recently, unconventional chiral charge order has been reported in kagome superconductor KV 3 Sb 5 , with an ordering temperature of one order of magnitude higher than the T C . However, the chirality of the charge order has not been reported in the cousin kagome superconductor CsV 3 Sb 5 , and the electronic nature of the chirality remains elusive. In this paper, we report the observation of electronic chiral charge order in CsV 3 Sb 5 via scanning tunneling microscopy (STM). We observe a 2 × 2 charge modulation and a 1 × 4 superlattice in both topographic data and tunneling spectroscopy. 2 × 2 charge modulation is highly anticipated as a charge order by fundamental kagome lattice models at van Hove filling, and is shown to exhibit intrinsic chirality. We find that the 1 × 4 superlattices form various small domain walls, and can be a surface effect as supported by our first-principles calculations. Crucially, we find that the amplitude of the energy gap opened by the charge order exhibits real-space modulations, and features 2 × 2 wave vectors with chirality, highlighting the electronic nature of the chiral charge order. STM study at 0.4 K reveals a superconducting energy gap with a gap size 2Δ = 0.85 meV, which estimates a moderate superconductivity coupling strength with 2Δ/k B T C = 3.9. Furthermore, when further applying a c-axis magnetic field, vortex core bound states are observed within this gap, indicative of clean-limit superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Development of SIS Mixers for 1 THz

SIS heterodyne mixer technology based on niobium tunnel junctions has now been pushed to frequencies over 1 THz, clearly demonstrating that the SIS junctions are capable of mixing at frequencies up to twice the energy gap frequency (4 Delta/h). However, the performance degrades rapidly above the gap frequency of niobium (2 Delta/h approx. 700 GHz) due to substantial ohmic losses in the on-chip tuning circuit. To solve this problem, the tuning circuit should be fabricated using a superconducting film with a larger energy gap, such as NbN; unfortunately, NbN films often have a substantial excess surface resistance in the submillimeter band. In contrast, the SIS mixer measurements we present in this paper indicate that the losses for NbTiN thin films can be quite low.

Zmuidzinas, J.↗
NASA NTRS1975

Solar cells for terrestrial applications

The power efficiency curves of photovoltaic solar cells were investigated as a function of the forbidden energy gap (E sub g) and the current-voltage characteristic of the diode. Minority carrier injection, depletion layer recombination, and interface recombination terms were considered in models for the I-V characteristic. The collection efficiency for photons with energy between (E sub g) and an upper energy cutoff (E sub w) was assumed to be 100% and zero otherwise. Results are presented in terms of a single parameter related to the ratio of depletion layer width and minority carrier diffusion length. It was found that increasing depletion layer recombination shifts the efficiency curves to larger values of the energy without changing the shape of the efficiency curve appreciably. It is believed that similar results would be obtained whenever the quality factors in the exponential energy gap and forward bias terms are equal.

Chernow, F.↗
DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗
DOE OSTI2023

Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies

A polarization consistent framework, where dielectric screening is affected consistently in polarizable continuum model (PCM) calculations, is employed for the study of solvation energies. The computational framework combines a screened range-separated-hybrid functional (SRSH) with PCM calculations, SRSH-PCM, where dielectric screening is imposed in both PCM self-consistent reaction field (SCRF) iterations and the electronic structure Hamiltonian. We begin by demonstrating the impact of modifying the Hamiltonian to include such dielectric screening in SCRF iterations by considering the solutions of electrostatically embedded Hartree–Fock (HF) exact exchange equations. Long-range screened HF-PCM calculations are shown to capture properly the linear dependence of gap energy of frontier orbitals on the inverse of the dielectric constant, whereas unscreened HF-PCM orbital energies are fallaciously semi-constant with respect to the dielectric constant and, therefore, inconsistent with the ionization energy gaps. Similar trends affect density functional theory (DFT) calculations that aim to achieve predictive quality. Importantly, the dielectric screened calculations are shown to significantly affect DFT- and HF PCM-based solvation energies, where screened solvation energies are smaller compared to the unscreened values. Importantly, SRSH-PCM, therefore, appears to reduce the tendency of DFT-PCM to overestimate solvation energies, where we find the effect to increase with the dielectric constant and the polarity of the molecular solute, trends that enhance the quality of DFT-PCM calculations of solvation energy. Understanding the relationship of dielectric screening in the Hamiltonian and DFT-PCM calculations can ultimately benefit on-going efforts for the design of predictive and parameter free descriptions of solvation energies.

Chemistry↗
DOE OSTI2020

15.9% organic tandem solar cell with extended near-infrared absorption

Stacking single-junction organic solar cells is effective in increasing the power conversion efficiency (PCE) by reducing the thermalization loss and increasing the open circuit voltage. Current developments of non-fullerene acceptors (NFAs) offer a range of materials whose energy gaps are suited for absorbing relatively narrow slices of the solar spectrum, thus easing requirements for current balance between sub-elements in the multijunction stacks. In this report, we demonstrate a solution-processed tandem organic solar cell comprising a binary, visible-absorbing sub-cell and a ternary near-infrared (NIR) absorbing sub-cell. The ternary NIR sub-cell utilizes a narrow energy gap NFA acceptor that enables a broadened and increased absorption compared to a binary NIR sub-cell. An isopropanol surface treatment is developed to connect the hydrophilichydrophobic surfaces in the charge recombination zone (CRZ) located between the sub-cells. The nearly optically and electrically lossless CRZ combined with an anti-reflection coating results in a tandem OPV with PCE = 15.9 ± 0.2 % under AM 1.5G simulated illumination.

14 SOLAR ENERGY↗
NASA NTRS1977

Semiconductor sensors

A semiconductor sensor adapted to detect with a high degree of sensitivity small magnitudes of a mechanical force, presence of traces of a gas or light. The sensor includes a high energy gap (i.e., .about. 1.0 electron volts) semiconductor wafer. Mechanical force is measured by employing a non-centrosymmetric material for the semiconductor. Distortion of the semiconductor by the force creates a contact potential difference (cpd) at the semiconductor surface, and this cpd is determined to give a measure of the force. When such a semiconductor is subjected to illumination with an energy less than the energy gap of the semiconductors, such illumination also creates a cpd at the surface. Detection of this cpd is employed to sense the illumination itself or, in a variation of the system, to detect a gas. When either a gas or light is to be detected and a crystal of a non-centrosymmetric material is employed, the presence of gas or light, in appropriate circumstances, results in a strain within the crystal which distorts the same and the distortion provides a mechanism for qualitative and quantitative evaluation of the gas or the light, as the case may be.

Gatos, Harry C.↗
DOE OSTI2023

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the pairwise-additive correlation energy expression in MP2 is inadequate. Although energy-gap dependent amplitude regularization can substantially improve the accuracy of conventional MP2 in these regimes, the same regularization parameter worsens the accuracy for small molecule thermochemistry and density-dependent properties. Recently, we proposed a repartitioning of Brillouin-Wigner perturbation theory that is size-consistent to second order (BW-s2), and a free parameter ($α$) was set to recover the exact dissociation limit of H 2 in a minimal basis set. Alternatively $α$ can be viewed as a regularization parameter, where each value of $α$ represents a valid variant of BW-s2, which we denote as BW-s2($α$). In this work, we semi-empirically optimize $α$ for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metal datasets, leading to improvements in accuracy relative to the ab initio parameterization of BW-s2 and MP2. We demonstrate that the optimal $α$ parameter ($α$ = 4) is more transferable across chemical problems than energy-gap-dependent regularization parameters. This is attributable to the fact that the BW-s2($α$) regularization strength depends on all of the information encoded in the t amplitudes rather than just orbital energy differences. While the computational scaling of BW-s2($α$) is iterative $\mathcal{O}$($N^5$), this effective and transferable approach to amplitude regularization is a promising route to incorporate higher-order correlation effects at second-order cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗