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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Exploring Actinide Nanocrystal Growth towards Defining 5f Surface Chemistry (Final Technical Report)

When particles are very small, down to the nanometer length scale, they display unusual properties not typical of larger materials. Most of the atoms in these structures are at the surface of the particles, which give them different electronic properties. While these unusual properties have been studied in most of the periodic table, little is known about how the electronic properties of the actinides, such as neptunium and plutonium, behave when they become so small. This planned research will study growth pathways of actinide nanoscale particles. Interestingly, the shapes of the particles change depending on the specific actinide species, spanning from thorium through americium, despite having otherwise identical arrangements of atoms. This project will use differences in the shapes and growth pathways of different actinide particles to learn about trends in electronic properties at surfaces across the actinide row. Growth pathways will be determined using a combination of synthesis and the use of advanced X-ray characterization tools. These X-ray characterization tools can provide information about electronic properties and also local bonding characteristics. This project will also inform how to make unprecedented actinide oxide nanoparticles using very small quantities of material. This will enable safe working with radioactive materials and the study of materials that never before have been made into nanoparticles. Meanwhile, students will be trained in working with these exotic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Side chain engineering in indacenodithiophene- co -benzothiadiazole and its impact on mixed ionic–electronic transport properties

Organic semiconductors are increasingly being decorated with hydrophilic solubilising chains to create materials that can function as mixed ionic–electronic conductors, which are promising candidates for interfacing biological systems with organic electronics. While numerous organic semiconductors, including p- and n-type materials, small molecules and polymers, have been successfully tailored to encompass mixed conduction properties, common to all these systems is that they have been semicrystalline materials. Here, we explore how side chain engineering in the nano-crystalline indacenodithiophene-co-benzothiadiazole (IDTBT) polymer can be used to instil ionic transport properties and how this in turn influences the electronic transport properties. This allows us to ultimately assess the mixed ionic–electronic transport properties of these new IDTBT polymers using the organic electrochemical transistor as the testing platform. Using a complementary experimental and computational approach, we find that polar IDTBT derivatives can be infiltrated by water and solvated ions, they can be electrochemically doped efficiently in aqueous electrolyte with fast doping kinetics, and upon aqueous swelling there is no deterioration of the close interchain contacts that are vital for efficient charge transport in the IDTBT system. Despite these promising attributes, mixed ionic–electronic charge transport properties are surprisingly poor in all the polar IDTBT derivatives. Albeit a “negative” result, this finding clearly contradicts established side chain engineering rules for mixed ionic–electronic conductors, which motivated our continued investigation of this system. We eventually find this anomalous behaviour to be caused by increasing energetic disorder in the polymers with increasing polar side chain content. We have investigated computationally how the polar side chain motifs contribute to this detrimental energetic inhomogeneity and ultimately use the learnings to propose new molecular design criteria for side chains that can facilitate ion transport without impeding electronic transport.

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

Electronic structure of nitrogen-doped lutetium hydrides

First-principles density functional theory (DFT) calculations of supercell structures based on N-doped Fm $\bar3$m LuH 3 reveal configurations of Fm $\bar3$m Lu 8 H 23–x N that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E F ). These electronic properties are present when N substitutes H in the octahedral interstices of Fm $\bar3$ m LuH 3 . These structures also exhibit an interconnected metallic hydrogen network, a common feature of high-T c hydride superconductors. Electronic property systematics gives an estimate of T c for one structure that is well above the critical temperatures predicted for structures considered previously. DFT + U has an especially strong effect on one of the structures considered, enhancing the vHs and flat bands near E F . Finally, these results provide a basis for understanding the electronic properties observed for nitrogen-doped lutetium hydride.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Antiferromagnetic Ordering in A One‐Dimensional Organic Copper Chloride Hybrid Insulator

Abstract Low dimensional (LD) organic metal halide hybrids (OMHHs) have recently emerged as new generation functional materials with exceptional structural and property tunability. Despite the remarkable advances in the development of LD OMHHs, optical properties have been the major functionality extensively investigated for most of LD OMHHs developed to date, while other properties, such as magnetic and electronic properties, remain significantly under‐explored. Here, we report for the first time the characterization of the magnetic and electronic properties of a 1D OMHH, organic‐copper (II) chloride hybrid (C 8 H 22 N 2 )Cu 2 Cl 6 . Owing to the antiferromagnetic coupling between Cu atoms through chloride bridges in 1D [Cu 2 Cl 6 2− ] ∞ chains, (C 8 H 22 N 2 )Cu 2 Cl 6 is found to exhibit antiferromagnetic ordering with a Néel temperature of 24 K. The two‐terminal (2T) electrical measurement on a (C 8 H 22 N 2 )Cu 2 Cl 6 single crystal reveals its insulating nature. This work shows the potential of LD OMHHs as a highly tunable quantum material platform for spintronics.

Islam, Md Sazedul↗
DOE OSTI2021

Shedding Light on Primary Donors in Photosynthetic Reaction Centers

Chlorophylls (Chl)s exist in a variety of flavors and are ubiquitous in both the energy and electron transfer processes of photosynthesis. The functions they perform often occur on the ultrafast (fs–ns) time scale and until recently, these have been difficult to measure in real time. Further, the complexity of the binding pockets and the resulting protein-matrix effects that alter the respective electronic properties have rendered theoretical modeling of these states difficult. Recent advances in experimental methodology, computational modeling, and emergence of new reaction center (RC) structures have renewed interest in these processes and allowed researchers to elucidate previously ambiguous functions of Chls and related pheophytins. This is complemented by a wealth of experimental data obtained from decades of prior research. Studying the electronic properties of Chl molecules has advanced our understanding of both the nature of the primary charge separation and subsequent electron transfer processes of RCs. In this review, we examine the structures of primary electron donors in Type I and Type II RCs in relation to the vast body of spectroscopic research that has been performed on them to date. Further, we present density functional theory calculations on each oxidized primary donor to study both their electronic properties and our ability to model experimental spectroscopic data. This allows us to directly compare the electronic properties of hetero- and homodimeric RCs.

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

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO 3 thin films grown on a series of single crystal substrates. Unlike films synthesized on other substrates, NdNiO 3 on SrTiO 3 (NNO/STO) gives rise to a unique band structure which features an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by the orbital hybridization between Ti 3d orbitals of the STO substrate and O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. Further, these findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin-films, thereby offering key insights into tuning their interfacial properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Magnetic, thermal, and electronic-transport properties of EuMg 2 Bi 2 single crystals

The trigonal compound EuMg 2 Bi 2 has recently been discussed in terms of its topological band properties. These are intertwined with its magnetic properties. In this paper detailed studies of the magnetic, thermal, and electronic-transport properties of EuMg 2 Bi 2 single crystals are presented. The Eu + 2 spins 7/2 in EuMg 2 Bi 2 exhibit an antiferromagnetic (AFM) transition at a temperature T N = 6.7 K, as previously reported. By analyzing the anisotropic magnetic susceptibility χ data below T N in terms of molecular-field theory (MFT), the AFM structure is inferred to be a c -axis helix, where the ordered moments in the hexagonal a b -plane layers are aligned ferromagnetically in the a b plane with a turn angle between the moments in adjacent moment planes along the c axis of ≈ 120 ° . An alternate but less likely magnetic structure is a planar structure with nearest-neighbor Eu spins aligned at ≈ 120 ° with respect to each other, where these ordered-moment layers are stacked along the c axis. The magnetic heat capacity exhibits a λ anomaly at T N with evidence of dynamic short-range magnetic fluctuations both above and below T N . The high- T limit of the magnetic entropy is close to the theoretical value for spins 7/2. The in-plane electrical resistivity ρ ( T ) data indicate metallic character with a mild and disorder-sensitive upturn below T min = 23 K. An anomalous rapid drop in ρ ( T ) on cooling below T N as found in zero field is replaced by a two-step decrease in magnetic fields. The ρ ( T ) measurements also reveal an additional transition below T N in applied fields of unknown origin that is not observed in the other measurements and may be associated with an incommensurate to commensurate AFM transition. The dependence of T N on the c -axis magnetic field H ⊥ was derived from the field-dependent χ ( T ) , C p ( T ) , and ρ ( T ) measurements. This T N ( H ⊥ ) was found to be consistent with the prediction of MFT for a c -axis helix with S = 7 / 2 and was used to generate a phase diagram in the H ⊥ – T plane.

36 MATERIALS SCIENCE↗
DOE OSTI2020

α Irradiation Response on the Electronic Transport Properties of p -B 12 P 2

B 12 P 2 , a wide bandgap semiconductor, has been previously reported to self-heal from high-energy electron bombardment as determined from transmission electron microscopy. However, the effect of irradiation on the electronic transport properties of B 12 P 2 has not been studied. We report electrical transport measurements on B 12 P 2 after α irradiation. The temperature-dependent Hall effect was measured on p-type B 12 P 2 after successive α irradiation from 210 Po over a fluence range of 1 × 10 11 –1 × 10 13 α/cm 2 to test for self-healing of B 12 P 2 to α bombardment. Prior to irradiation, B 12 P 2 displayed electrical transport characteristics of both hopping and impurity/defect band conduction due to background impurities and growth-induced defects. Fluences of 5 × 10 12 α/cm 2 or greater caused a decrease in the hole mobility and an increase in defect band conduction, suggesting defect accumulation in B 12 P 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tuning of the magnetotransport properties of a spin-polarized 2D electron system using visible light

We report on the effects of visible light on the low temperature electronic properties of the spin-polarized two dimensional electron system (2DES) formed at the interfaces between LaAlO 3 , EuTiO 3 and (001) SrTiO 3 . A strong, persistent modulation of both longitudinal and transverse conductivity was obtained using light emitting diodes (LEDs) with emissions at different wavelengths in the visible spectrum range. In particular, Hall effect data show that visible light induces a non-volatile electron filling of bands with mainly 3 dxz,yz character, and at the same time an enhancement of the anomalous Hall effect associated to the magnetic properties of the system. Accordingly, a suppression of the weak-anti localization corrections to the magneto-conductance is found, which correlates with an enhancement of the spin-polarization and of the ferromagnetic character of 2DES. The results establish the LED-induced photo-doping as a viable route for the control of the ground state properties of artificial spin-polarized oxide 2DES.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases.

Topotactic transformations involve structural changes between related crystal structures due to a loss or gain of material while retaining a crystallographic relationship. The perovskite oxide La0.7Sr0.3CoO3 (LSCO) is an ideal system for investigating phase transformations due to its high oxygen vacancy conductivity, relatively low oxygen vacancy formation energy, and strong coupling of the magnetic and electronic properties to the oxygen stoichiometry. While the transition between cobaltite perovskite and brownmillerite (BM) phases has been widely reported, further reduction beyond the BM phase lacks systematic studies. In this paper, we study the evolution of the physical properties of LSCO thin films upon exposure to highly reducing environments. We observe the rarely reported crystalline Ruddlesden-Popper phase, which involves the loss of both oxygen anions and cobalt cations upon annealing where the cobalt is found as isolated Co ions or Co nanoparticles. First-principles calculations confirm that the concurrent loss of oxygen and cobalt ions is thermodynamically possible through an intermediary BM phase. The strong correlation of the magnetic and electronic properties to the crystal structure highlights the potential of utilizing ion migration as a basis for emerging applications such as neuromorphic computing.

Chiu, I-Ting↗
DOE OSTI2025

(NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a Vacancy-Ordered Three-Dimensional Tin(II) Perovskite-Derived Semiconductor

Ordering vacancies in hybrid Sn(II) halide semiconductors provides a strategy for preventing uncontrolled oxidation and formation of mobile holes. In this study, we report the structure and optical and electronic properties of (NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a vacancy-ordered perovskite derivative with three-dimensional inorganic connectivity. The crystal structure resembles that of a Dion–Jacobson layered perovskite derivative, but with [SnI 5 ] square pyramids bridging the layers. UV–vis diffuse reflectance spectroscopy reveals a sharp onset of light absorption at 1.86(1) eV with the photoluminescence emission maximum at 1.90(1) eV. However, the maximum excitation occurs from 3.42 to 3.81 eV (325 to 370 nm), revealing a significant Stokes shift of 1.3 eV. The electronic properties determined from dark and time-resolved microwave conductivity measurements reveal a minimum carrier mobility of 4.3 × 10 –2 cm 2 V –1 s –1 and a maximum carrier density of 5.96 × 10 16 cm –3 , a uniquely low value for a hybrid Sn(II) halide semiconductor. The transport behavior in combination with first-principles calculations of the electronic band structure and dielectric permittivity suggest polaron-mediated electronic transport, yet the photogenerated carriers have a fast and fluence-dependent nonradiative recombination rate, suggestive of localized “defect-like” states at the band edge. The observed photoluminescence is most consistent with single-ion-like behavior of an asymmetric Sn(II) environment. Together, these results suggest that defect ordering presents a strategy for the reduction of mobile charge carriers at equilibrium.

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

Nitrogen-doped graphene nanomaterials for electrochemical catalysis/reactions: A review on chemical structures and stability

The electronic structure of the carbon-based nanomaterials can be modulated by doping heteroatoms into them. When nitrogen is doped into the graphene structure with different bonding configurations, it changes the material's electronic properties in a variety of ways. Because of the tuned electronic properties, nitrogen-doped graphene (N-G) is applicable in electrochemical systems as catalyst. Despite having tremendous prospects, a holistic view of the structural and functional properties of N-G is still unclear. Moreover, to our knowledge, significant findings on the properties of N-G are not well documented yet, which creates an obstacle to the further improvement of this nanomaterial. Keeping our focus on the catalytic activities, in this paper, we presented an in-detailed review of the overall chemical structure and functional properties of N-G nanomaterials. Starting from the structural properties of major precursor materials for N-G synthesis, we reviewed the physical features and its dependence on the synthesis parameters. Also, a detailed study has been conducted on the key nitrogen functional groups' structural properties, favorable formation environment, influence on the electronic structure of N-G, and role in the catalytic activity. Finally, current progress on the stability of N-G nanocatalysts is reported with an insight into the degradation mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Synthesis, transport properties and electronic structure of p-type Cu 1+x Mn 2–x InTe 4 ( x = 0, 0.2, 0.3)

The synthesis, electronic structure and temperature dependent transport properties of polycrystalline Cu 1+x Mn 2–x InTe 4 (x = 0, 0.2, 0.3) are reported for the first time. These quaternary chalcogenides were synthesized by direct reaction of the elements, followed by solid state annealing and hot press densification. The thermal conductivity is low for all specimens and intrinsic to the material system. Furthermore, the off-stoichiometry specimens illustrate the sensitivity of the transport properties to stoichiometry, with a greater than two-orders-of magnitude increase in carrier concentration with increased Cu content. First principles calculations of the electronic structure are also reported, and are in agreement with the experimental data. Here, this fundamental investigation shows the potential towards further optimization of the electrical properties that, in addition to the intrinsically low thermal conductivity, provides a basis for further research into the viability of this material system for potential energy-related applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Localized High Concentration Electrolytes for High Voltage Lithium-Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

We demonstrate a first-principles screening methodology as an effective tool to explore electrolyte formulations for the new generation of high energy density rechargeable batteries. We study the liquid structure and electronic properties in dilute electrolytes, high concentration electrolytes (HCE), and localized high concentration electrolytes (LHCE), with focus on electrolyte formulations based on lithium bis(fluorosulfonyl)imide (LiFSI), dimethyl carbonate (DMC), and bis(2,2,2-trifluoroethyl) ether (BTFE) as a diluent. We describe the solvation complexes in the dilute electrolyte and explore structural changes triggered by the increase in lithium salt concentration for HCEs and the diluent effects in LHCEs. In HCE formulations, there is a 4-fold coordination environment of lithium-ions as in the dilute electrolyte, but the number of lithium-ion interactions with O atoms from FSI- anions dominates. In these solutions, the ability of the FSI- anions to interact with multiple lithium-ions allows complex 3D network formation and influences the reductive/oxidative behavior of the electrolyte. Interestingly, in LHCEs, the BTFE diluent molecules do not change the 3D solution structure when diluting the HCE formulation from 5.49 to 3.83 M. However, there is a composition threshold where the structural and electronic behavior may change. We show that diluting the HCE electrolyte with BTFE down to 1.77 M breaks the three-dimensional solution structure into an island-like solvation complex. We relate these structural changes to the electronic properties of the electrolytes finding a causal relationship between the reductive/oxidative behavior and the lithium-oxygen interaction mechanisms in the solvated complexes. The coordination with lithium-ions lowers the electrolyte LUMO and HOMO levels: the higher is the number of interactions with lithium-ions, the more likely the solvent molecule, FSI- anion, or diluent molecule is to be reduced and the less likely it is to become oxidized. The evolution of the solvated ion structure in HCE and LHCE suggests a close connection to a corresponding change in the lithium-ion transport mechanisms for these electrolytes.

anions, molecules, oxygen, solvents, electrolytes↗
DOE OSTI2021

Topology and ground state control in open-shell donor-acceptor conjugated polymers

Donor-acceptor (DA) conjugated polymers (CPs) with narrow bandgaps and open-shell (diradical) character represent an emerging class of materials whose rich behavior emanates from their collective electronic properties and diminished electron pairing. However, the structural and electronic heterogeneities that define these materials complicate bandgap control at low energies and connections linking topology, exchange interactions, and (opto)electronic functionality remain nascent. To address these challenges, we demonstrate structurally rigid and strongly π-conjugated copolymers comprised of a solubilizing thiadiazoloquinoxaline acceptor and cyclopenta[2,1-b:3,4-b']dithiophene or dithieno[3,2-b:2',3'-d]thiophene donors. Atom-specific substitution modulates local aromatic character within the donor resulting in dramatic differences in structural, physicochemical, electronic, and magnetic properties of the polymers. These long-range π-mediated interactions facilitate control between low-spin aromatic and high-spin quinoidal forms. This work provides a strategy to understand the evolution of the electronic structure within DA CPs, control the ground state spin multiplicity, tune spin-spin interactions, and articulate the emergence of their novel properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Coherent multidimensional photoelectron spectroscopy of ultrafast quasiparticle dressing by light

Abstract Depending on the applied strength, electromagnetic fields in electronic materials can induce dipole transitions between eigenstates or distort the Coulomb potentials that define them. Between the two regimes, they can also modify the electronic properties in more subtle ways when electron motion becomes governed by time and space-periodic potentials. The optical field introduces new virtual bands through Floquet engineering that under resonant conditions interacts strongly with the preexisting bands. Under such conditions the virtual bands can become real, and real ones become virtual as the optical fields and electronic band dispersions entangle the electronic response. We reveal optical dressing of electronic bands in a metal by exciting four-photon photoemission from the Cu(111) surface involving a three-photon resonant transition from the Shockley surface band to the first image potential band. Attosecond resolved interferometric scanning between identical pump–probe pulses and its Fourier analysis reveal how the optical field modifies the electronic properties of a solid through combined action of dipole excitation and field dressing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Correlation among porosity, mechanical properties, morphology, electronic conductivity and electrochemical kinetics of dry-processed electrodes

Dry processing (DP) has received great interest recently, which poses many advantages over the conventional slurry-based processing. Here, this work investigates the effect of compression on electrode mechanical properties, morphology, electronic conductivity, and electrochemical kinetics. Similar to the slurry-based electrodes, LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC) cathodes with intermediate porosity (i.e., 32%) demonstrate lowest charge transfer resistance, highest electronic conductivity and best rate performance. Fracture of NMC secondary particles is observed in the dry processed NMC cathodes. Reducing electrode porosity results in more fracture in the NMC secondary particles.

25 ENERGY STORAGE↗