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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene

Co-crystals of organic semiconductors can provide model systems for the study of fundamental optoelectronic properties and also new functionality. 6,13-Bis(triisopropylsilylethynyl)pentacene (TIPS-Pn) and its fluorinated analogue 1,2,3,4,8,9,10,11-octafluoro-bis(triisopropylsilylethynyl)pentacene (F8TIPS-Pn) form crystalline substitutional alloys during bulk crystal growth from solution. Alloys can also be formed by blade casting thin films from solution. The compounds appear to have sufficient geometric similarity to be miscible in all proportions without inducing long-range disorder in the solid state. The offsets of the electronic levels of TIPS-Pn and F8TIPS-Pn in pure form are similar to those found in bulk heterojunction solar cells. UV/vis spectroscopy and density functional theory demonstrate the charge transfer absorption in the alloy crystals corresponds to an excitation across molecular pairs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Altered Stability and Degradation Pathway of CH 3 NH 3 PbI 3 in Contact with Metal Oxide

Degradation in CH 3 NH 3 PbI 3 (MAPbI 3 ), when in contact with commonly used metal oxide transport layer materials in optoelectronic devices, is explored experimentally and theoretically. On the basis of the decomposition temperature, the interfacial stability decreases in the following order: MAPbI 3 + TiO 2 ~ MAPbI 3 alone > MAPbI 3 + SnO 2 > MAPbI 3 + NiO, consistent with thermodynamic data. When MAPbI 3 contacts NiO or SnO 2 , experimental results unequivocally show interfacial decomposition occurs at a lower temperature than bulk decomposition and produces different degradation products. Density functional theory calculations reveal an altered reaction pathway on oxide surfaces and elucidate the difference between NiO and TiO 2 . Furthermore, these results pinpoint the importance of understanding the interaction between halide perovskite and other materials used in a device to achieve intrinsically stable devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Controlled Formation of Mixed Nanoscale Domains of High Capacity Fe 2 O 3 –FeF 3 Conversion Compounds by Direct Fluorination

In this paper, we report a direct fluorination method under fluorine gas atmosphere using a fluidized bed reactor for converting nanophase iron oxide (n-Fe 2 O 3 ) to an electrochemically stable and higher energy density iron oxyfluoride/fluoride phase. Interestingly, no noticeable bulk iron oxyfluoride phase (FeOF) phase was observed even at fluorination temperature close to 300 °C. Instead, at fluorination temperatures below 250 °C, scanning transmission electron microscopy coupled with electron energy loss spectroscopy (STEM-EELS) and X-ray photoelectron spectroscopy (XPS) analysis showed surface fluorination with nominal composition, Fe 2 O 3-x F 2x (x < 1). At fluorination temperatures of 275 °C, STEM-EELS results showed porous interconnected nanodomains of FeF 3 and Fe 2 O 3 coexisting within the same particle, and overall the particles become less dense after fluorination. We performed potentiometric intermittent titration and electrochemical impedance spectroscopy studies to understand the lithium diffusion (or apparent diffusion) in both the oxyfluoride and mixed phase FeF 3 + Fe 2 O 3 composition, and correlate the results to their electrochemical performance. Finally and further, we analyze from a thermodynamical perspective, the observed formation of the majority fluoride phase (77% FeF 3 ) and the absence of the expected oxyfluoride phase based on the relative formation energies of oxide, fluoride, and oxyfluorides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Characterization of collective ground states in single-layer NbSe 2

Layered transition metal dichalcogenides are ideal systems for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order and superconductivity. In bulk NbSe 2 a CDW sets in at T CDW = 33 K and superconductivity sets in at T c = 7.2 K. Below T c these electronic states coexist but their microscopic formation mechanisms remain controversial. Here we present an electronic characterization study of a single two-dimensional (2D) layer of NbSe 2 by means of low-temperature scanning tunnelling microscopy/spectroscopy (STM/STS), angle-resolved photoemission spectroscopy (ARPES), and electrical transport measurements. We demonstrate that 3 × 3 CDW order in NbSe 2 remains intact in two dimensions. Superconductivity also still remains in the 2D limit, but its onset temperature is depressed to 1.9 K. Our STS measurements at 5 K reveal a CDW gap of &Delta; = 4 meV at the Fermi energy, which is accessible by means of STS owing to the removal of bands crossing the Fermi level for a single layer. Our observations are consistent with the simplified (compared to bulk) electronic structure of single-layer NbSe 2 , thus providing insight into CDW formation and superconductivity in this model strongly correlated system.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Formation of a super-dense hydrogen monolayer on mesoporous silica

Adsorption on various adsorbents of hydrogen and helium at temperatures close to their boiling points shows, in some cases, unusually high monolayer capacities. The microscopic nature of these adsorbate phases at low temperatures has, however, remained challenging to characterize. Here, using high-resolution cryo-adsorption studies together with characterization by inelastic neutron scattering vibration spectroscopy, we show that, near its boiling point (~20 K), H 2 adsorbed on a well-ordered mesoporous silica forms a two-dimensional monolayer with a density more than twice that of bulk-solid H 2 , rather than a bilayer. Theoretical studies, based on thorough first-principles calculations, rationalize the formation of such a super-dense phase. The strong compression of the hydrogen surface layer is due to the excess of surface–hydrogen attraction over intermolecular hydrogen repulsion. Use of this super-dense hydrogen monolayer on an adsorbent might be a feasible option for the storage of hydrogen near its boiling point, compared with adsorption at 77 K.

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

Impact of dopant-induced band tails on optical spectra, charge carrier transport, and dynamics in single-crystal CdTe

Abstract Cadmium telluride (CdTe) semiconductors are used in thin-film photovoltaics, detectors, and other optoelectronic applications. For all technologies, higher efficiency and sensitivity are achieved with reduced charge carrier recombination. In this study, we use state-of-the-art CdTe single crystals and electro-optical measurements to develop a detailed understanding of recombination rate dependence on excitation and temperature in CdTe. We study recombination and carrier dynamics in high-resistivity (undoped) and arsenic (As)-doped CdTe by employing absorption, the Hall effect, time-resolved photoluminescence, and pump-probe in the 80–600 K temperature range. We report extraordinarily long lifetimes (30 µs) at low temperatures in bulk undoped CdTe. Temperature dependencies of carrier density and mobility reveal ionization of the main acceptors and donors as well as dominant scattering by ionized impurities. We also distinguish different recombination defects. In particular, shallow As Te and deep V Cd −As Cd acceptors were responsible for p-type conductivity. AX donors were responsible for electron capture, while nonradiative recombination centers (V Cd −As Te , As 2 precipitates), and native defects (V Cd −Te Cd ) were found to be dominant in p-type and n-type CdTe, respectively. Bimolecular and surface recombination rate temperature dependencies were also revealed, with bimolecular coefficient T −3/2 temperature dependence and 170 meV effective surface barrier, leading to an increase in surface recombination velocity at high temperatures and excitations. The results of this study allowed us to conclude that enhanced crucible rotation growth of As-doped CdTe is advantageous to As activation, leading to longer lifetimes and larger mobilities and open-circuit voltages due to lower absorption and trapping.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Compressibility and strength of nanocrystalline tungsten boride under compression to 60 GPa

The compression behavior and stress state of nanocrystalline tungsten boride (WB) were investigated using radial x-ray diffraction (RXRD) in a diamond-anvil cell under non-hydrostatic compression up to 60.4 GPa. The compression properties and stress state are analyzed using lattice strain theory. Experiments were conducted at beamline X17C of the National Synchrotron Light Source. The radial x-ray diffraction data yield a bulk modulus that is qualitatively consistent with density functional theory calculations and demonstrate that WB is a highly incompressible material. A maximum differential stress, t, of about 14 GPa can be supported by nanocrystalline WB at the highest pressure. This corresponds to about 5% of the shear modulus, G, which is smaller than the values of t/G ({approx}8%-10%) observed for BC{sub 2}N, B{sub 6}O, TiB{sub 2}, and {gamma}-Si{sub 3}N{sub 4} at high pressures. Thus, while WB is highly incompressible, its strength is relatively low at high pressures compared to other hard ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Size-dependent transition of deformation mechanism, and nonlinear elasticity in Ni{sub 3}Al nanowires

A size-dependent transition of deformation mechanism is revealed in Ni{sub 3}Al nanowire under atomistic uniaxial tension. Deformation twinning is replaced by phase transformation when the diameter of Ni{sub 3}Al nanowire reduces to a critical value near 4 nm. Enhanced size-dependent nonlinear elasticity is observed in the nanowires, in comparison to their bulk counterpart which is benchmarked by combined density functional and atomistic study. This study provide fundamental understanding on the size-dependent deformation mechanisms of nanostructured alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Excitonic optical properties of wurtzite ZnS quantum dots under pressure

By means of atomistic empirical pseudopotentials combined with a configuration interaction approach, we have studied the optical properties of wurtzite ZnS quantum dots in the presence of strong quantum confinement effects as a function of pressure. We find the pressure coefficients of quantum dots to be highly size-dependent and reduced by as much as 23% in comparison to the bulk value of 63 meV/GPa obtained from density functional theory calculations. The many-body excitonic effects on the quantum dot pressure coefficients are found to be marginal. The absolute gap deformation potential of quantum dots originates mainly from the energy change of the lowest unoccupied molecular orbital state. Finally, we find that the exciton spin-splitting increases nearly linearly as a function of applied pressure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Identification of the primary compensating defect level responsible for determining blocking voltage of vertical GaN power diodes

Electrical performance and characterization of deep levels in vertical GaN P-i-N diodes grown on low threading dislocation density (~10 4 –10 6 cm –2 ) bulk GaN substrates are investigated. The lightly doped n drift region of these devices is observed to be highly compensated by several prominent deep levels detected using deep level optical spectroscopy at E c -2.13, 2.92, and 3.2 eV. A combination of steady-state photocapacitance and lighted capacitance-voltage profiling indicates the concentrations of these deep levels to be N t = 3 × 10 12 , 2 × 10 15 , and 5 × 10 14 cm –3 , respectively. The E c -2.92 eV level is observed to be the primary compensating defect in as-grown n-type metal-organic chemical vapor deposition GaN, indicating this level acts as a limiting factor for achieving controllably low doping. The device blocking voltage should increase if compensating defects reduce the free carrier concentration of the n drift region. Understanding the incorporation of as-grown and native defects in thick n-GaN is essential for enabling large V BD in the next-generation wide-bandgap power semiconductor devices. Furthermore, controlling the as-grown defects induced by epitaxial growth conditions is critical to achieve blocking voltage capability above 5 kV.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Enhanced positive and negative exchange bias in FeF 2 /Ni with dusted interfaces

An enhanced exchange bias was found in FeF 2 /Ni interfaces by inserting dusting of Pd and Cu atoms. We have used an ultrathin wedge to investigate systematically the effect of a discontinuous nonmagnetic spacer between the antiferromagnetic and ferromagnetic layers. Negative and positive exchange biases are symmetric and maximized for less than two angstroms of the nonmagnetic layer. Moreover, the dusting reduces the field cooling threshold to switch between the negative and the positive exchange bias. This finding demonstrates that nonmagnetic dusted layers can improve the interfacial exchange energy density in antiferromagnetic/ferromagnetic heterostructures and modify the bulk antiferromagnetic domain structure. Other dusting materials such as Ag, Ti, V, and SiO 2 showed no enhancement in FeF 2 /Ni bilayers, which indicates the atomic sensitivity of this effect.

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

Global perspectives of the bulk electronic structure of URu 2 Si 2 from angle-resolved photoemission

Previous high-resolution angle-resolved photoemission (ARPES) studies of URu 2 Si 2 have characterized the temperature-dependent behavior of narrow-band states close to the Fermi level ( E F ) at low photon energies near the zone center, with an emphasis on electronic reconstruction due to Brillouin zone folding. A substantial challenge to a proper description is that these states interact with other hole-band states that are generally absent from bulk-sensitive soft x-ray ARPES measurements. Here we provide a more global k -space context for the presence of such states and their relation to the bulk Fermi surface (FS) topology using synchrotron-based wide-angle and photon energy-dependent ARPES mapping of the electronic structure using photon energies intermediate between the low-energy regime and the high-energy soft x-ray regime. Small-spot spatial dependence, f -resonant photoemission, Si 2 p core-levels, x-ray polarization, surface-dosing modification, and theoretical surface slab calculations are employed to assist identification of bulk versus surface state character of the E F -crossing bands and their relation to specific U- or Si-terminations of the cleaved surface. The bulk FS topology is critically compared to density functional theory (DFT) and to dynamical mean field theory calculations. In addition to clarifying some aspects of the previously measured high symmetry Γ, Z and X points, incommensurate 0.6 a * nested Fermi-edge states located along Z – N – Z are found to be distinctly different from the DFT FS prediction. The temperature evolution of these states above T HO , combined with a more detailed theoretical investigation of this region, suggests a key role of the N -point in the hidden order transition.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Quantum criticality of a one-dimensional attractive Fermi gas

We obtain an analytical equation of state for one-dimensional strongly attractive Fermi gases for all parameter regimes in current experiments. From the equation of state, we derive universal scaling functions that control whole thermodynamical properties in quantum critical regimes and illustrate the physical origin of quantum criticality. It turns out that the critical properties of the system are described by those of free fermions and those of mixtures of fermions with masses m and 2m. We also show how these critical properties of bulk systems can be revealed from the density profile of trapped Fermi gases at finite temperatures and can be used to determine the T=0 phase boundaries without any arbitrariness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Effects of spherical confinement and backbone stiffness on flexible polymer jamming

We use molecular simulations to study jamming of a crumpled bead-spring model polymer in a finite container and compare to jamming of repulsive spheres. After proper constraint counting, the onset of rigidity is seen to occur isostatically as in the case of repulsive spheres. Despite this commonality, the presence of the curved container wall and polymer backbone bonds introduce new mechanical properties. Notably, these include additional bands in the vibrational density of states that reflect the material structure as well as oscillations in local contact number and density near the wall but with lower amplitude for polymers. Polymers have fewer boundary contacts, and this low-density surface layer strongly reduces the global bulk modulus. Here, we further show that bulk-modulus dependence on backbone stiffness can be described by a model of stiffnesses in series and discuss potential experimental and biological applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Operator Relaxation and the Optimal Depth of Classical Shadows

Classical shadows are a powerful method for learning many properties of quantum states in a sample-efficient manner, by making use of randomized measurements. Here we study the sample complexity of learning the expectation value of Pauli operators via “shallow shadows,” a recently proposed version of classical shadows in which the randomization step is effected by a local unitary circuit of variable depth t. Here we show that the shadow norm (the quantity controlling the sample complexity) is expressed in terms of properties of the Heisenberg time evolution of operators under the randomizing (“twirling”) circuit—namely the evolution of the weight distribution characterizing the number of sites on which an operator acts nontrivially. For spatially contiguous Pauli operators of weight k, this entails a competition between two processes: operator spreading (whereby the support of an operator grows over time, increasing its weight) and operator relaxation (whereby the bulk of the operator develops an equilibrium density of identity operators, decreasing its weight). From this simple picture we derive (i) an upper bound on the shadow norm which, for depth t~log⁡(k), guarantees an exponential gain in sample complexity over the t=0 protocol in any spatial dimension, and (ii) quantitative results in one dimension within a mean-field approximation, including a universal subleading correction to the optimal depth, found to be in excellent agreement with infinite matrix product state numerical simulations. Our Letter connects fundamental ideas in quantum many-body dynamics to applications in quantum information science, and paves the way to highly optimized protocols for learning different properties of quantum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Loss Analysis and Performance Optimization Pathways of 729-mV Voc Si Solar Cells with Poly-Si on Locally-Etched Dielectric Passivating Contacts

In this article, the loss analysis of silicon solar cells with polysilicon on locally-etched dielectric passivating contacts with Voc=729.0 mV and efficiency=22.6% has been presented. Experimentally, nano-pinholes were introduced in SiO x (2.2 nm) and SiO x /SiN y (2.2 nm/8nm) stack using metal-assisted chemical etching (MACE). SunSolve and Quokka3 were used to simulate the experimental solar cell and investigate the optical and electrical power losses. Simulations suggest maximum power loss occurs due to recombination and resistive losses in the bulk (~0.76 mW/cm2) followed by power loss due to rear contact recombination (~0.35 mW/cm2). Recombination at the front surface also contributes to 0.24 mW/cm2. The effect of improving the bulk lifetime and lowering the recombination current density at the rear side on Voc, FF and hence, efficiency has been investigated. Further, advanced structures have been proposed to minimize recombination and parasitic absorption to achieve higher Voc and Jsc of the solar cells with locally-etched dielectric passivating contacts.

contacts↗
DOE OSTI2025

Plasmonic pathway to hybrid nanomaterials through energy transfer

Plasmon-induced resonance energy transfer (PIRET) is a promising approach for plasmonic photocatalysis and energy conversion, but challenges include elucidating the mechanism and maximizing its efficiency, both of which are hampered by competing processes. Another challenge is demonstrating that PIRET can photoinitiate reactions that follow efficient pathways compared to bulk processes. We report a plasmon-induced route to plasmonic-polymer hybrid nanomaterials using in operando single-particle spectroelectrochemistry. An energy transfer efficiency of 40% is achievable when the spectral overlap between gold nanorod scattering and polymer absorption is maximized. We also show that PIRET-initiated polymerization proceeds through a different mechanism than bulk polymerization, supported by spectroscopic evidence and density functional theory calculations, highlighting efficient energy cascading from photon to plasmon to exciton and, lastly, to unconventional light-initiated chemistry.

Oh, Hyuncheol [University of Illinois Urbana-Champ↗