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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

The excited-state properties and photoinduced charge-transfer (CT) kinetics in a series of symmetrical and asymmetrical Zn- and Au-ligated meso–meso-connected bacteriochlorin (BChl) complexes are studied computationally. BChl derivatives, which are excellent near-IR absorbing chromophores, are found to play a central role in bacterial photosynthetic reaction centers but are rarely used in artificial solar energy harvesting systems. The optical properties of chemically linked BChl complexes can be tuned by varying the linking group and involving different ligated metal ions. We investigate charge transfer in BChl dyads that are either directly linked or through a phenylene ring (1,4- phenylene) and which are ligating Zn or Au ions. The directly linked dyads with a nearly perpendicular arrangement of the BChl units bear markedly different properties than phenylene linked dyads. In addition, we find that the dielectric dependence of the intramolecular CT rate is very strong in neutral Zn-ligated dyads, whereas cationic Au-ligated dyads show negligible dielectric dependence of the CT rate. Rate constants of the photo induced CT process are calculated at the semiclassical Marcus level and are compared to fully quantum mechanical Fermi’s golden rule based values. The rates are calculated using a screened range separated hybrid functional that offers a consistent framework for addressing environment polarization. We study solvated systems in two solvents of a low and a high scalar dielectric constant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

In this paper, we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory)—an opensource software package for calculating interfacial charge-transfer (CT) rate constants in organic photovoltaic (OPV) materials based on ab initio calculations and molecular dynamics simulations. The software is based on identifying representative donor/acceptor geometries within interfacial structures obtained from molecular dynamics simulation of donor/acceptor blends and calculating the corresponding Fermi’s golden rule CT rate constants within the framework of the linearized-semiclassical approximation. While the methods used are well established, the integration of these state-of-the-art tools originating from different disciplines to study photoinduced CT processes with explicit treatment of the environment, in our opinion, makes this package unique and innovative. The software also provides tools for investigating other observables of interest. After outlining the features and implementation details, the usage and performance of the software are demonstrated with results from an example OPV system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Collective states and charge density waves in the group IV transition metal trichalcogenides

It has been nearly a century since the original mechanism for charge density wave (CDW) formation was suggested by Peierls. Since then, the term has come to describe several related concepts in condensed matter physics, having their origin in either the electron–phonon or electron–electron interaction. The vast majority of CDW literature deals with systems that are metallic, where discussions of mechanisms related to the Fermi surface are valid. Recently, it has been suggested that semiconducting systems such as TiS 3 and TiSe 2 exhibit behavior related to CDWs. In such cases, the origin of the behavior is more subtle and intimately tied to electron–electron interactions. We introduce the different classifications of CDW systems that have been proposed and discuss work on the group IV transition metal trichalcogenides (TMTs) (ZrTe 3 , HfTe 3 , TiTe 3 , and TiS 3 ), which are an exciting and emergent material system whose members exhibit quasi-one-dimensional properties. TMTs are van der Waals materials and can be readily studied in the few-layer limit, opening new avenues to manipulating collective states. We emphasize the semiconducting compound TiS 3 and suggest how it can be classified based on available data. Although we can conjecture on the origin of the CDW in TiS 3 , further measurements are required to properly characterize it.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Simultaneous enhancements of thermopower and electrical conductivity in quasi-one-dimensional α -YbAlB 4 single crystal

We report the thermoelectric properties of valence fluctuating material α-YbAlB 4 along a-, b-, and c-axes. The temperature dependence of the Seebeck coefficient for all axes shows negative peaks at around 250 K, which is close to the Kondo scale. Interestingly, the absolute value of the Seebeck coefficient along c-axis (-7 μV K -1 at 250 K) is larger than those along a- and b-axes (-50 μV K -1 at 250 K) although the electrical resistivity along c-axis is about four times lower than those along a- and b-axes. As a result, a very large thermoelectric power factor of ~14.5 mW m -1 K -2 is realized along c-axis at 200 K, which is ten times larger than those along a- and b-axes. The anisotropies in electrical resistivity and Seebeck coefficient, respectively, have different origins of Fermi surface and the c-f hybridization, realizing the simultaneous enhancements of thermopower and electrical conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Simulating single-particle dynamics in magnetized plasmas: The RMF code

The RMF (Rotating Magnetic Field) code is designed to calculate the motion of a charged particle in a given electromagnetic field. It integrates Hamilton’s equations in cylindrical coordinates using an adaptive predictor-corrector double-precision variable-coefficient ordinary differential equation solver for speed and accuracy. RMF has multiple capabilities for the field. Particle motion is initialized by specifying the position and velocity vectors. Here, the six-dimensional state vector and derived quantities are saved as functions of time. A post-processing graphics code, XDRAW, is used on the stored output to plot up to 12 windows of any two quantities using different colors to denote successive time intervals. Multiple cases of RMF may be run in parallel and perform data mining on the results. Recent features are a synthetic diagnostic for simulating the observations of charge-exchange-neutral energy distributions and RF grids to explore a Fermi acceleration parallel to static magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Enhancement of 2D topological semimetal transport properties by current annealing

Observation of intrinsic quantum transport properties of two-dimensional (2D) topological semimetals can be challenging due to suppression of high mobility caused by extrinsic factors introduced during fabrication. We demonstrate current annealing as a method to substantially improve electronic transport properties of 2D topological semimetal flakes. Contact resistance and resistivity were improved by factors up to 2 × 10 6 and 2 × 10 4 , respectively, in devices based on exfoliated flakes of two topological semimetals, ZrSiSe and BaMnSb 2 . Using this method, carrier mobility in ZrSiSe was improved by a factor of 3800, resulting in observation of record-high mobility for exfoliated ZrSiSe. Quantum oscillations in annealed ZrSiSe appeared at magnetic fields as low as 5 T, and magnetoresistance increased by a factor of 10 4 . We argue that a thermal process underlies this improvement. Finally, Raman spectroscopy and analysis of quantum oscillations in ZrSiSe indicate that the phonon modes and Fermi surface area are unchanged by current annealing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Resonant interactions involving local vibrational modes in crystals

When an impurity with a light mass is inserted into a crystal, it can undergo a high-frequency oscillation referred to as a local vibrational mode (LVM). A Fermi resonance may occur between the LVM and lower-frequency modes of the defect. The LVM may also interact with phonons or the electromagnetic field. Understanding these interactions can help model and control diffusion, defect reactions, and thermal conductivity. LVMs have been probed in semiconductors using pressure and alloying as experimental parameters, resulting in anticrossing between localized and extended vibrational modes. Furthermore, these types of vibrational interactions could play an important role in the stability and thermal properties of organic–inorganic hybrid semiconductors. The coupling between an LVM and electromagnetic wave yields an “LVM polariton,” an excitation that has significant vibrational and electric-field amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Shubnikov–de Haas oscillations of biaxial-strain-tuned superconductors in pulsed magnetic field up to 60 T

Two-dimensional (2D) materials have gained increasing prominence not only in fundamental research but also in daily applications. However, to fully harness their potential, it is crucial to optimize their properties with an external parameter and track the electronic structure simultaneously. Magnetotransport over a wide magnetic field range is a powerful method to probe the electronic structure and, for metallic 2D materials, quantum oscillations superimposed on the transport signals encode Fermi surface parameters. In this manuscript, we utilize biaxial strain as an external tuning parameter and investigate the effects of strain on the electronic properties of two quasi-2D superconductors, MoTe 2 and RbV 3 Sb 5 , by measuring their magnetoresistance in pulsed magnetic fields up to 60 T. With a careful selection of insulating substrates, we demonstrate the possibility of both the compressive and tensile biaxial strains imposed on MoTe 2 and RbV 3 Sb 5 , respectively. For both systems, the applied strain has led to superconducting critical temperature enhancement compared to their free-standing counterparts, proving the effectiveness of this biaxial strain method at cryogenic temperatures. Clear quantum oscillations in the magnetoresistance—the Shubnikov–de Haas (SdH) effect—are obtained in both samples. In strained MoTe 2 , the magnetoresistance exhibits a nearly quadratic dependence on the magnetic field and remains non-saturating even at the highest field, whereas in strained RbV 3 Sb 5 , two SdH frequencies showed a substantial enhancement in effective mass values, hinting at a possible enhancement of charge fluctuations. Our results demonstrate that combining biaxial strain and pulsed magnetic field paves the way for studying 2D materials under unprecedented conditions.

2D materials↗
DOE OSTI2024

Thermomagnetic responses of semimetals

Solid-state thermomagnetic modules operating based on the Nernst–Ettingshausen effects are an alternative to conventional solid-state thermoelectric modules. These modules are appropriate for low-temperature applications where the thermoelectric modules are not efficient. Here, we briefly discuss the application, performance, similarities, and differences of thermoelectric and thermomagnetic materials and modules. We review thermomagnetic module design, Nernst coefficient measurement techniques, and theoretical advances, emphasizing the Nernst effect and factors influencing its response in semimetals such as carrier compensation, Fermi surface, mobility, phonon drag, and Berry curvature. The main objective is to summarize the materials design criteria to achieve high thermomagnetic performance to accelerate thermomagnetic materials discovery.

42 ENGINEERING↗
DOE OSTI2024

Tutorial: Defects in topological semimetals

Three-dimensional topological semimetals are a class of electronic materials in which their bulk and surface states contain linear band touching nodes near the Fermi level. Like semiconductors, their properties will be affected by point and extended defects in their crystal structures, although the extent to which defects and disorders influence topological semimetals may differ in key ways due to their unique electronic structures. In this Tutorial, we provide an overview of the defects in topological semimetals, covering both computational and experimental methods for exploring defect-property relationships. We also include a discussion on open questions that still need to be explored further.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermally frustrated phase transition at high pressure in B 2-ordered FeV

X-ray diffraction measurements of equiatomic B2-ordered FeV were performed in a diamond-anvil cell at room temperature at several pressure points up to 80 GPa that showed the cubic phase to be stable with no indication of structural phase transitions. Density functional theory at 0 K predicts Fermi surface nesting, an electronic topological transition, and a phonon dynamical instability within the experimentally investigated pressure range. Nevertheless, the instability is absent in phonon dispersion curves extracted from ab initio molecular dynamics simulations below the critical volume at temperatures as low as 10 K, indicating that thermal atomic displacements can frustrate the phase transition by renormalizing the phonon dispersion curves. Ferrimagnetism is critical for the stability of the cubic phase at low temperature, but thermal atomic displacements are enough to support the structure at and above the Néel temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermal mean-field theories

Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi–Dirac theory; thermal Hartree–Fock (HF) theory; two modifications of the thermal single-determinant and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Furthermore, thermal full-configuration-interaction theory is used as the benchmark.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Analytic rate theory of polariton relaxation that explains long polariton lifetime

Hybridization of a molecular exciton with a quantized photon creates a polariton. Despite extensive experimental investigations, the apparent lifetime of the exciton–polariton is not well-understood. For this work, we examined the steady-state population dynamics for a Holstein–Tavis–Cumming Hamiltonian to illuminate the long-term polaritonic dynamics and lifetime of the exciton–polariton in an optical cavity. For a realistic description of polariton relaxation, cavity loss and various exciton decay channels are included in the model. We found that in the presence of weak but finite exciton loss, the apparent lifetime of the lower polariton coincides with the out-of-cavity exciton lifetime and is independent of cavity-matter detuning. This is a simple explanation for the experimentally observed lifetimes for exciton polaritons and theoretically justifies the dark state reservoir hypothesis. Furthermore, if the upper polariton is initially populated, the system reaches the steady state very quickly, leading to single-exponential polariton relaxation. Starting from the lower polariton leads to a longer pre-steady-state time period, leading to double-exponential relaxation. Finally, we considered the effect of site orientational disorders and the exciton frequency disorderers. Under the collective limit, the effects of this disorder can be included in Fermi’s golden rule population dynamics without explicit sampling. For the exciton energy disorders, numerical calculations are needed. Our theoretical framework is applicable to interpret exciton–polariton experiments, especially related to the measured apparent lifetime of polaritons.

Chemical dynamics↗
DOE OSTI2026

Large magnetoresistance and quantum oscillations observed in superconducting β -IrSn 4

Diverse quantum phenomena have been observed in TSn 4 transition metal (T) stannides, including superconductivity, nontrivial topology, and large magnetoresistance (MR) at low temperatures. Here, we report the experimental and theoretical investigation of tetragonal β-IrSn 4 (space group I 4 1 /acd) with the lattice parameters a = 6.362(3) Å and c = 22.723(0) Å. The temperature dependence of the electrical resistivity indicates that β-IrSn 4 is a good metal with Fermi-liquid behavior above the superconducting transition at T c ∼ 0.7 K. Magnetic susceptibility measurements indicate it is non-magnetic. However, positive transverse MR with linear field dependence is observed. At T= 2 K and Μ 0 H = 14 T, the MR reaches 700% without sign of saturation. Shubnikov–de Haas oscillations are observed from proximity detector oscillator measurements up to 60 T. We experimentally extract several frequencies, and through comparison to first-principles calculations, identify corresponding electronic bands. For H // c, two strong oscillations, F 1 ≈ 109 and F 2 ≈ 302 T, allow us to determine effective masses 0.266m 0 and 0.300m 0 (m 0 is the free-electron mass), respectively. The topology of these bands is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Physical properties investigation of tetragonal Ba T 2 P 2 (T = Ru, Pd)

The structural, thermal, electrical transport, and magnetic properties of ternary compounds BaT 2 P 2 (T = Ru, Pd) are reported together with electronic structure calculations. Our results show that BaRu 2 P 2 crystallises in the layered tetragonal ThCr 2 Si 2 -type structure (space group I4/mmm) whereas BaPd 2 P 2 adopts the primitive tetragonal CeMg 2 Si 2 -type structure (space group P4/mmm). The combined experimental results and electronic structure calculations suggest metallic and diamagnetic ground states for both materials. Electrical transport measurements further indicate non-Fermi liquid behaviour at low temperatures. Notably, BaRu 2 P 2 exhibits an anomalous feature in the magnetic susceptibility at T ~ 260 K, similar to that observed in BaRu 2 As 2 . A comparison between the bare density of states obtained from electronic structure calculations and the experimentally estimated values suggests the presence of strong correlation effects in the material. Furthermore, the heat capacity of BaPd 2 P 2 , calculated using the full phonon dispersion relation, is in good agreement with the experimental data, particularly at low temperatures, highlighting the significant contribution of optical phonon branches to C P in this temperature range.

flat bands↗
DOE OSTI2025

Searching for superheavy decaying particles with ultra-high-energy neutrino observatories

If there exist unstable but long-lived relics of the early universe, their decays could produce detectable fluxes of gamma rays and neutrinos. In this paper, we point out that the decays of superheavy particles, m χ ≳ 10 10 GeV, would produce an enhanced flux of ultra-high-energy neutrinos through the processes of muon and pion pair production in the resulting electromagnetic cascades. These processes transfer energy from electromagnetic decay products into neutrinos, relaxing the constraints that can be derived from gamma-ray observations, and increasing the sensitivity of high-energy neutrino telescopes to superheavy particle decays. Taking this into account, we derive new constraints on long-lived superheavy relics from the IceCube Neutrino Observatory, and from the Fermi Gamma-Ray Space Telescope. We find that IceCube-Gen2, and other next generation neutrino telescopes, will provide unprecedented sensitivity to the decays of superheavy dark matter particles and other long-lived relics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Can local white dwarfs constrain dark matter interactions?

We investigate whether nearby white dwarfs (WDs) can constrain dark matter (DM) interactions with ordinary matter. As experimental sensitivity improves, driven by the Gaia mission, the sample volume of nearby WDs has been increasing over recent years. We carefully select a sample of ten cold, isolated, non-magnetic WDs within 13 pc of the Sun. We model their carbon-oxygen interior using a finite temperature relativistic equation of state and model atmospheres to infer their core temperatures. This enables us to perform a thorough estimation of the DM capture rate and evaporation mass using actual astrophysical observations. Given the low local DM density, we focus on DM that annihilates into long-lived mediators, which escape the WD and later decay into photons. While Fermi-LAT data shows no significant gamma-ray excess, future telescopes, CTA North & South, LHAASO, SWGO, could probe DM-nucleon cross sections down to ∼ 10 -41 cm 2 for DM masses above the TeV scale. Our results are competitive with current direct detection bounds (e.g., LZ) in the multi-TeV regime. This work underscores the importance of systematic WD studies in the broader landscape of DM detection and demonstrates the synergy between astrophysical and terrestrial searches in exploring DM interactions.

79 ASTRONOMY AND ASTROPHYSICS↗