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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

What is the Role of Relative Humidity on Conductivity in Polymer Electrolytes?

Ion transport properties in polymer electrolytes have been widely studied under rigorously dry and highly water-swollen conditions. However, the transition between these extremes, i.e., the low hydration regime, is still poorly understood at the molecular level and relevant to applications ranging from battery electrolytes to electrophoretic separations. Here, in this study, we apply atomistic molecular dynamics simulations to probe the role of hydration on ion mobilities and conductivities in LiTFSI-doped polyethers at low water content (less than 10% water by volume), which corresponds to 0−80% relative humidity conditions. With increasing water content, Li + ions exhibit two distinct regimes in their mobilities. At low water content, the majority of the Li + ions are weakly hydrated (two or fewer water molecules per Li + ion), maintaining strong interactions with their polymer solvation cage, and therefore exhibit only a weak increase in mobility relative to dry conditions. As water content increases, Li + ions form complete hydration shells, residing within water-rich domains that promote faster mobilities. Further, Li + mobilities increase more significantly in polymer electrolytes composed of more hydrophilic polymers and higher salt concentrations due to the formation of larger water-rich domains. In contrast, TFSI − has comparatively weak interactions with both the polymer and water, exhibiting a monotonic increase in mobility as a function of water content. Overall, these results help clarify the molecular mechanisms underlying ionic mobilities and conductivities in polymer electrolytes at low water content.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Enhanced quantum efficiency of high-purity silicon imaging detectors by ultralow temperature surface modification using Sb doping

A low temperature process for Sb doping of silicon has been developed as a backsurface treatment for high-purity n-type imaging detectors. Molecular beam epitaxy (MBE) is used to achieve very high dopant incorporation in a thin, surface-confined layer. The growth temperature is kept below 450 °C for compatibility with Al-metallized devices. Imaging with MBE-modified 1kx1k charge coupled devices ((CCDs) operated in full depletion has been demonstrated. Dark current is comparable to the state-of-the-art process, which requires a high temperature step. Quantum efficiency is improved, especially in the UV, for thin doped layers placed closer to the backsurface. Near 100% internal quantum efficiency has been demonstrated in the ultraviolet for a CCD with a 1.5 nm silicon cap layer.

Nikzad, Shouleh↗
DOE OSTI2022

Challenges to magnetic doping of thin films of the Dirac semimetal Cd 3 As 2

Magnetic doping of topological quantum materials provides an attractive route for studying the effects of time-reversal symmetry breaking. Thus motivated, we explore the introduction of the transition metal Mn into thin films of the Dirac semimetal Cd 3 A s2 during growth by molecular beam epitaxy. Scanning transmission electron microscopy measurements show the formation of a Mn-rich phase at the top surface of Mn-doped Cd 3 A s2 thin films grown using both uniform doping and delta doping. This suggests that Mn acts as a surfactant during epitaxial growth of Cd 3 A s2 , resulting in phase separation. Magnetometry measurements of such samples indicate a ferromagnetic phase with out-of-plane magnetic anisotropy. Electrical magneto-transport measurements of these films as a function of temperature, magnetic field, and chemical potential reveal a lower carrier density and higher electron mobility compared with pristine Cd 3 A s2 films grown under similar conditions. This suggests that the surfactant effect might also serve to remove impurities from the bulk of the film. Further, we observe robust quantum transport (Shubnikov-de Haas oscillations and an incipient integer quantum Hall effect) in very thin (7 nm) Cd 3 A s2 films despite being in direct contact with a structurally disordered surface ferromagnetic overlayer.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Growth Of Delta-Doped Layer On Silicon CCD

Response to ultraviolet light enhanced. Back-side-illuminated silicon charge-coupled device fabricated exhibiting nearly 100 percent internal quantum efficiency in near ultraviolet, by using molecular beam epitaxy to grow thin crystalline-silicon layer containing high concentration of boron (p-type dopant). By confining dopant atoms to one or few atomic layers in silicon lattice, concentration-vs.-depth profile made to resemble Dirac delta function, and resulting silicon layer said to be "delta-doped."

Hoenk, Michael E.↗
DOE OSTI2022

Activating dislocation mediated plasticity in boron carbide through Al-doping

Dislocation slip, deformation twinning, phase transformations, and fast fracture are energy dissipation mechanisms that accommodate mechanical loading in materials. The energetically unfavorable formation of dislocation attributes to the ease of cracking and the low damage tolerance observed in superhard ceramics, notably boron carbide. Here, this work demonstrates that room temperature dislocation slip can be enabled in boron carbide by altering its chemistry through Al doping. The activation of dislocation slip is mechanistically explained by quantum mechanics simulations and electron microscopy, which indicate that strain energy is released through basal icosahedral slip facilitated by icosahedral rotation and chain bond breaking and reconfiguring. The new insight gained through this work suggests that atomic doping could be an effective strategy to tune deformation mechanisms in boron carbide, which provides a significant potential for limiting amorphization and catastrophic failure, and opens a new strategy to enhance damage tolerance in brittle ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Excitonic Shockley-Read-Hall recombination in organic semiconductors

Trap-mediated recombination influences the performance of a wide range of electronic devices. The well-known Shockley-Read-Hall (SRH) expression for inorganic semiconductors is often invoked to describe the recombination rate in organic materials, although without a clear understanding of how its parameters relate to the underlying material properties or how it should be modified to account for the finite lifetime of exciton intermediates in, for example, the doped emissive layer of an organic light-emitting diode (OLED). Here, we formalize SRH recombination for organic semiconductors based on diffusive trapping and Langevin recombination. We show that including the exciton state suppresses the recombination rate in host-guest systems with type II energy level alignment whenever the interfacial gap between the host and guest molecular orbitals is comparable to the exciton energy. Furthermore, these results quantify the balance between bimolecular and trap-mediated recombination in doped OLED emissive layers, and indicate that devices with type II host-guest pairings can, in principle, beat the thermodynamic limit of their neat guest counterparts.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Novel Si(1-x)Ge(x)/Si heterojunction internal photoemission long wavelength infrared detectors

There is a major need for long-wavelength-infrared (LWIR) detector arrays in the range of 8 to 16 microns which operate with close-cycle cryocoolers above 65 K. In addition, it would be very attractive to have Si-based infrared (IR) detectors that can be easily integrated with Si readout circuitry and have good pixel-to-pixel uniformity, which is critical for focal plane array (FPA) applications. Here, researchers report a novel Si(1-x)Ge(x)/Si heterojunction internal photoemission (HIP) detector approach with a tailorable long wavelength infrared cutoff wavelength, based on internal photoemission over the Si(1-x)Ge(x)/Si heterojunction. The HIP detectors were grown by molecular beam epitaxy (MBE), which allows one to optimize the device structure with precise control of doping profiles, layer thickness and composition. The feasibility of a novel Si(1-x)Ge(x)/Si HIP detector has been demonstrated with tailorable cutoff wavelength in the LWIR region. Photoresponse at wavelengths 2 to 10 microns are obtained with quantum efficiency (QE) above approx. 1 percent in these non-optimized device structures. It should be possible to significantly improve the QE of the HIP detectors by optimizing the thickness, composition, and doping concentration of the Si(1-x)Ge(x) layers and by configuring the detector for maximum absorption such as the use of a cavity structure. With optimization of the QE and by matching the barrier energy to the desired wavelength cutoff to minimize the thermionic current, researchers predict near background limited performance in the LWIR region with operating temperatures above 65K. Finally, with mature Si processing, the relatively simple device structure offers potential for low-cost producible arrays with excellent uniformity.

Lin, T. L.↗
NASA NTRS2008

Three-Stage InP Submillimeter-Wave MMIC Amplifier

A submillimeter-wave monolithic integrated- circuit (S-MMIC) amplifier has been designed and fabricated using an indium phosphide (InP) 35-nm gate-length high electron mobility transistor (HEMT) device, developed at Northrop Grumman Corporation. The HEMT device employs two fingers each 15 micrometers wide. The HEMT wafers are grown by molecular beam epitaxy (MBE) and make use of a pseudomorphic In0.75Ga0.25As channel, a silicon delta-doping layer as the electron supply, an In0.52Al0.48As buffer layer, and an InP substrate. The three-stage design uses coplanar waveguide topology with a very narrow ground-to-ground spacing of 14 micrometers. Quarter-wave matching transmission lines, on-chip metal-insulator-metal shunt capacitors, series thin-film resistors, and matching stubs were used in the design. Series resistors in the shunt branch arm provide the basic circuit stabilization. The S-MMIC amplifier was measured for S-parameters and found to be centered at 320 GHz with 13-15-dB gain from 300-345 GHz. This chip was developed as part of the DARPA Submillimeter Wave Imaging Focal Plane Technology (SWIFT) program (see figure). Submillimeter-wave amplifiers could enable more sensitive receivers for earth science, planetary remote sensing, and astrophysics telescopes, particularly in radio astronomy, both from the ground and in space. A small atmospheric window at 340 GHz exists and could enable ground-based observations. However, the submillimeter-wave regime (above 300 GHz) is best used for space telescopes as Earth s atmosphere attenuates most of the signal through water and oxygen absorption. Future radio telescopes could make use of S-MMIC amplifiers for wideband, low noise, instantaneous frequency coverage, particularly in the case of heterodyne array receivers.

Pukala, David↗
DOE OSTI2023

Metallization and spin fluctuations in Cu-doped lead apatite

An electronic structure and magnetic properties analysis of the recently proposed Cu-doped lead apatite is performed. Here, we show that electronic structures of differently Cu-substituted structures are characterized by localized molecular Cu-O bands at or near the Fermi level. The Cu substitutions can happen at both Pb1 and Pb2 sites, leading to metallic and semiconducting systems differently. The electronic systems in these bands are highly unstable magnetically and form clusters of rigidly ferromagnetically coupled magnetic moments on Cu and neighboring oxygen atoms with a total moment of about 1µ B . The ground state of uniformly Cu-doped lead apatite appears to be magnetic and semiconducting. The nonuniform distribution of two Cu atoms at the nearest Pb2 sites leads to an antiferromagnetic semiconducting state with formation energy close to uniformly distributed Cu configurations. The inclusion of quantum spin fluctuations confirms the stability of magnetic Cu-O clusters. Our calculations revealed the absence of the long-range magnetic order between uniformly distributed Cu-O clusters, creating the spin glass type of system.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanistic study of direct coupling of CO 2 and C 2 H 4 over atomically dispersed metal at graphene edges

Direct coupling of CO 2 and ethylene (hereinafter DCCE) to acrylic acid is valuable for valorizing CO 2 to manufacture acrylate-derived products. However, previous studies in DCCE have been limited on molecular catalysts with challenges in improving catalytic performance. In this work, we employed density functional theory calculations and ab initio molecular dynamics simulations to investigate the heterogeneous catalysis of DCCE over atomically dispersed metal centers at nitrogen-doped zigzag edge of graphene. Based on competitive adsorption and structural stability, Mo, Cr, V, Ru, and Ni active sites are chosen to explore the reaction kinetics. Here, we find that the activation barriers are determined by the charge redistribution at transition states, which explains the trend of activity for the C-C coupling and the hydrogen transfer, two key steps in DCCE. Furthermore, we show that the intramolecular hydrogen transfer (rate-limiting step) is hindered due to the lack of local coordinate at the active sites. We thus propose to use co-adsorbed water as a “proton-exchanger” following a water-assisted route, and show that the activation barriers are reduced over all metal centers. Particularly, water promotes the hydrogen transfer over metals with strong CO 2 -ethylene co-activation and facile C-C coupling kinetics, which could be considered promising for DCCE. In both mechanisms, the stability of metallactone intermediate can be used to predict the catalytic activity. It is anticipated that the insights from this work can provide guidelines for mimicking well-defined multifunctional active sites in molecular catalysts to design heterogeneous catalysts for such C-C coupling, which advances catalytic utilization of CO 2 .

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

Electron Transfer Going the Distance: Mn-Doped ZnSe as a Model Photocatalytic System

In this work, time-resolved photoluminescence and transient absorption spectroscopy are used to examine the influence that long excited state lifetimes of Mn-doped nanocrystals have on the mechanisms of photo-induced electron transfer (PET) in photocatalytic systems. Mn-doped ZnSe nanocrystals can undergo PET over their nearly millisecond excited state lifetime, which enables electron transfer to viologens in solution over large encounter distances in comparison to molecular length scales. The long excited state lifetimes also enable diffusion of the excited nanocrystals over hundreds of nanometers in solution, allowing them to react with molecular species at nanomolar concentrations. The ability to capture and sustain optical energy in spin-forbidden transitions among crystal field states of the Mn ions opens opportunities to explore the influence that long excited state lifetimes have on photocatalytic reaction mechanisms involving molecular species such as CO 2 that can be difficult to concentrate or attach to nanocrystal surfaces.

14 SOLAR ENERGY↗
DOE OSTI2020

Homogeneous broadening in the spectrum of a broadband erbium-doped fibre light source

Interference of wave trains separated out in an inhomogeneous emission spectrum of a superluminescent erbium-doped fibre source has been studied by scanning the wavelength of a spectrum analyser. The results demonstrate that, as the spectral resolution of the spectrum analyser decreases to a level corresponding to a sharp drop in interference fringe visibility relative to its original level, near 100 %, fringe visibility becomes dependent on the wavelength in the inhomogeneous spectrum of the source. The reason for this is that, at some characteristic resolution δλ (δλ > 0.5 nm in our case), the coherence time of wave trains is not limited by the spectral resolution of the spectrum analyser and is related to the inhomogeneous spectrum of the source, whose limiting width can be thought of as the homogeneous linewidth in the spectrum of the source. This feature can be used for evaluating homogeneous line broadening. (paper)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Tuning counterion chemistry to reduce carrier localization in doped semiconducting carbon nanotube networks

Understanding and controlling the impact that electrostatic interactions have on the transport of injected charge carriers is important for the utilization of pi-conjugated semiconductors in opto-electronic applications. Here, we explore the impact of dopant chemical and electronic structure on the doping efficacy and charge carrier transport in semiconducting single-walled carbon nanotube (s-SWCNT) networks using molecular charge-transfer dopants based on functionalized icosahedral dodecaborane (DDB) clusters. Calculations indicate that localization of electron density on the DDB core reduces the coulombic interactions that contribute to hole localization in the s-SWCNTs, thereby improving charge carrier transport. The enhanced delocalization produces an increase in the electrical conductivity and thermopower at lower charge carrier densities, yielding enhanced thermoelectric transport and a thermoelectric power factor that surpasses the previous best in class for enriched s-SWCNT thin-film networks. This strategy can be applied broadly across pi-conjugated semiconductors to tune and enhance performance in a variety of energy harvesting devices.

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

Hybrid molecular beam epitaxy growth of BaTiO 3 films

The ability to reproducibly synthesize thin films with precise composition and controlled structure is essential for fundamental study and mass production. Here, we demonstrate the hybrid molecular beam epitaxy (MBE) growth of epitaxial, single crystalline BaTiO3 films with different thicknesses on Nb-doped SrTiO3 substrates with atomically smooth surfaces. By combining scanning transmission electron microscopy, temperature-dependent high-resolution x-ray diffraction, reflection high-energy electron diffraction, and atomic force microscopy, we study the effect of growth conditions and the interplay between stoichiometry and epitaxial strain on the resulting structure. Furthermore, we demonstrate a close to bulk-like ferroelectric phase transition in thicker films and highlight the effect of strain on the phase transition temperature. This work establishes the hybrid MBE approach for the growth of heteroepitaxial BaTiO3 films on conducting substrates with scalable thickness and controlled stoichiometry.

Materials Science↗
DOE OSTI2021

Resonant x-ray scattering method for measuring cation stoichiometry in BaSnO 3 thin films

In this study, we develop a resonant scattering technique to measure cation stoichiometry of lanthanum-doped BaSnO 3 (BSO) thin films on a DyScO 3 substrate. Samples are grown by a hybrid molecular beam epitaxy method and display high room-temperature carrier mobilities. The measured thin films are grown with widely differing cation arrival rates, with Ba being evaporated from an elemental source and Sn from a SnO 2 source. Differences in mobilities in these films may arise from differences in Ba/Sn cation stoichiometry. Owing to the similar scattering strength of the Ba and Sn cations, odd-order Bragg peaks of BSO are particularly sensitive to the material's cation stoichiometry, i.e., the Ba/Sn ratio. Sensitivity to cation stoichiometry is further enhanced using the technique of resonant x-ray scattering, which changes the scattering strength of a single element across the Ba L absorption edges. We determine that the Ba/Sn cation stoichiometry varies from unity by less than 1% for films of mobility ranging from 84.8 to 144 cm 2 /(V s) and conclude that the mobility of these films scales with film thickness and growth rate rather than stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2022

DFT simulation of conductivity of the p-type doped and charge-injected cis-polyacetylene

Semiconducting conjugated polymers (CPs) have shown great potential in organic solar cells and organic field-effect transistors (OFETs), due to their tunable electronic and optical properties. In this study, we compare computational predictions of electronic and optical properties of ensembles of cis-polyacetylene (cis-PA) multiple oligomers in two different forms (a) undoped cis-PA and (b) cis-PA doped by phosphorous fluoride (PF¯ 6 ) via density functional theory (DFT) with hybrid functionals. The comparison of undoped cis-PA under the constraint of injected charge carrier and cis-PA doped by PF¯ 6 shows that either doping or injection provides very similar features in electronic structure and optical properties. Doped and injected are similar to each other and different from the pristine, undoped PA. Computed results also indicate that the injection of charge carriers and adding p-type doping into the semiconducting CP model both greatly affect the conductivity. Furthermore, these observations provide a better understanding and practical use of the properties of polyacetylene films for flexible electronic applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Control over pulsed operation modes of an erbium-doped fibre laser passively mode-locked via nonlinear polarisation rotation

We have experimentally demonstrated the possibility of controlling pulse generation modes of an erbium-doped fibre ring laser operating in the anomalous dispersion regime and passively mode-locked via nonlinear polarisation rotation. It has been shown that individual adjustment of the pump power and intracavity polarisation controllers leads to changes in pulse generation mode, without changing the cavity. We have evaluated the key spectral, temporal and energetic characteristics of the observed pulse generation modes. (control of laser radiation parameters. active media)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗