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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

The response of a 0.03-cm silicon detector to a mixed neutron and gamma field as a function of shield material and thickness

The neutron and gamma radiation from a MHW-RTG was used to evaluate the total response of a shielded 0.3-mm silicon detector. The generator employs a 2200 W(th) PuO2 heat source concept known as the HELIPAK. The total integrated neutron and gamma ray fluxes at 100 cm away from the source along the radial direction were 1.67 x 1,000 n/sq cm/s and 1.49 x 10,000 gamma sq cm/s, respectively. Experimental values of the response function of the shielded silicon detector were used to determine the total counting rates due to photons at bias energies ranging from 50 to 200 keV. For neutrons, analytically computed response functions were used to determine the total counting rates at the same bias energies. It was found that for an aluminum shield the neutrons are not significant, regardless of the thickness of the shield. However, the magnitude of the total counting rate due to neutrons increases with increased atomic number of the shield and becomes comparable to the counting rate due to photons for a platinum shield thickness of 5 cm.

Taherzadeh, M.↗
DOE OSTI2016

Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities

The material class of hybrid organic–inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into an ~20% efficient thin-film solar cell material. Although this class of materials is promising, there are limitations associated with its poor long-term stability, nonoptimal band gap, presence of environmentally toxic Pb element, etc. We herein apply a functionality-directed theoretical materials selection approach as a filter for initial screening of the compounds that satisfy the desired intrinsic photovoltaic functionalities and might overcome the above limitations. First-principles calculations are employed to systemically study thermodynamic stability and photovoltaic-related properties of hundreds of candidate hybrid perovskites. We have observed in this materials selection process 14 Ge- and Sn-based materials with potential superior bulk-material-intrinsic photovoltaic performance. A distinct class of compounds containing NH 3 COH + with the organic molecule derived states intriguingly emerging at band-edges is found. Comparison of various candidate materials offers insights on how composition variation and microscopic structural changes affect key photovoltaic relevant properties in this family of materials.

14 SOLAR ENERGY↗
DOE OSTI2011

Characterization of Oxygen Containing Functional Groups on Carbon Materials with Oxygen K-edge X-ray Absorption Near Edge Structure Spectroscopy

Surface functional groups on carbon materials are critical to their surface properties and related applications. Many characterization techniques have been used to identify and quantify the surface functional groups, but none is completely satisfactory especially for quantification. In this work, we used oxygen K-edge X-ray absorption near edge structure (XANES) spectroscopy to identify and quantify the oxygen containing surface functional groups on carbon materials. XANES spectra were collected in fluorescence yield mode to minimize charging effect due to poor sample conductivity which can potentially distort XANES spectra. The surface functional groups are grouped into three types, namely carboxyl-type, carbonyl-type, and hydroxyl-type. XANES spectra of the same type are very similar while spectra of different types are significantly different. Two activated carbon samples were analyzed by XANES. The total oxygen contents of the samples were estimated from the edge step of their XANES spectra, and the identity and abundance of different functional groups were determined by fitting of the sample XANES spectrum to a linear combination of spectra of the reference compounds. It is concluded that oxygen K-edge XANES spectroscopy is a reliable characterization technique for the identification and quantification of surface functional groups on carbon materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reconfiguration of Amorphous Complex Oxides: A Route to a Broad Range of Assembly Phenomena, Hybrid Materials, and Novel Functionalities

This work demonstrate that reconfiguration of amorphous oxide layers drives the assembly of oxide-based and freestanding nanomembranes into 3D structures with a radius of a few hundred nanometers. Reconfiguration-driven assembly is a versatile approach to impart large strains and strain gradients in a broad palette of complex oxides. This capability allows for manipulating and enhancing ferroelectricity, flexoelectricity, piezoelectricity, superconductivity, and ferromagnetism in complex oxides. Moreover, by the approach presented in this work, strain-engineered oxides are obtained in the form of 3D structures that can be fabricated in parallel on any substrate, including large-area and single crystalline semiconductor substrates. This approach will create a vast expanse of possibilities to investigate and leverage strain-tunable effects in amorphous, poly-crystalline, and single-crystalline complex oxides. Reconfiguration-driven assembly of NMs also allows combining different materials in a radial geometry and through scalable processes. For example, radial superlattices of Si (or GaAs) and various complex oxides or alternating layers of different complex oxides (e.g., SrTiO 3 and LaAlO 3 ) could be fabricated by release and heating of bilayer NMs. Here, a broad palette of electronic band structures and spin–orbit interactions could then be obtained by tailoring the curvature of the self-assembled NMs and the materials that the heterostructure comprises.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Simplified spin dependence in dark matter direct detection

The interactions of dark matter with Standard Model particles can be systematically studied in the language of effective field theories. We investigate dark matter interactions with Standard Model particles, including spin-dependent interactions, for direct detection experiments and demonstrate that, although the scattering rate generally depends on multiple types of material response functions, certain linear combinations of these material response functions vanish if the initial and final electronic states share the same Hamiltonian. We also find that several other response functions vanish in parity-symmetric materials, making these systems as simple as isotropic detectors in some respects. Finally, we present the scattering rate for an anisotropic, possibly chiral detector, for generic dark matter-electron spin interactions. These relations reduce the number of independent response functions needed, thereby simplifying the computational complexity for a broad class of dark matter models. Our results provide a complete and efficient toolkit for analyzing electron recoil signals in diverse detector materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory

Intermolecular singlet fission (SF) is the conversion of a photogenerated singlet exciton into two triplet excitons residing on different molecules. SF has the potential to enhance the conversion efficiency of solar cells by harvesting two charge carriers from one high-energy photon, whose surplus energy would otherwise be lost to heat. The development of commercial SF-augmented modules is hindered by the limited selection of molecular crystals that exhibit intermolecular SF in the solid state. Computational exploration may accelerate the discovery of new SF materials. The GW approximation and Bethe–Salpeter equation (GW+BSE) within the framework of many-body perturbation theory is the current state-of-the-art method for calculating the excited-state properties of molecular crystals with periodic boundary conditions. In this Review, we discuss the usage of GW+BSE to assess candidate SF materials as well as its combination with low-cost physical or machine learned models in materials discovery workflows. We demonstrate three successful strategies for the discovery of new SF materials: (i) functionalization of known materials to tune their properties, (ii) finding potential polymorphs with improved crystal packing, and (iii) exploring new classes of materials. In addition, three new candidate SF materials are proposed here, which have not been published previously.

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

Structural study of growth, orientation and defects characteristics in the functional microelectromechanical system material aluminium nitride

The real structure and morphology of piezoelectric aluminum nitride (AlN) thin films as essential components of magnetoelectric sensors are investigated via advanced transmission electron microscopy methods. State of the art electron diffraction techniques, including precession electron diffraction and automated crystal orientation mapping (ACOM), indicate a columnar growth of the AlN grains optimized for piezoelectric application with a (0 0 0 1) texture. Comparing ACOM with piezoresponse force microscopy measurements, a visual correlation of the structure and the piezoelectric properties is enabled. With a quantitative analysis of the ACOM measurements, a statistical evaluation of grain rotations is performed, indicating the presence of coincidence site lattices with Σ7, Σ13a, Σ13b, Σ25. Using a geometric phase analysis on high resolution micrographs, the occurrence of strain is detected almost exclusively at the grain boundaries. Moreover, high resolution imaging was applied for solving the atomic structure at stacking mismatch boundaries with a displacement vector of 1/2 〈1 0 -1 1〉. All real structural features can be interpreted via simulations based on crystallographic computing in terms of a supercell approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Interplay between experiments and calculations for organometallic clusters and caged clusters

Clusters consisting of 10-1000 atoms exhibit size-dependent electronic and geometric properties. In particular, composite clusters consisting of several elements and/or components provide a promising way for a bottom-up approach for designing functional advanced materials, because the functionality of the composite clusters can be optimized not only by the cluster size but also by their compositions. In the formation of composite clusters, their geometric symmetry and dimensionality are emphasized to control the physical and chemical properties, because selective and anisotropic enhancements for optical, chemical, and magnetic properties can be expected. Organometallic clusters and caged clusters are demonstrated as a representative example of designing the functionality of the composite clusters. Organometallic vanadium-benzene forms a one dimensional sandwich structure showing ferromagnetic behaviors and anomalously large HOMO-LUMO gap differences of two spin orbitals, which can be regarded as spin-filter components for cluster-based spintronic devices. Caged clusters of aluminum (Al) are well stabilized both geometrically and electronically at Al{sub 12}X, behaving as a “superatom”.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Controlling charge transport in blue organic light-emitting devices by chemical functionalization of host materials

Generation of white light from OLEDs for general lighting applications requires a highly efficient blue component. However, a stable and power efficient blue OLED component with simple device architecture remains a significant challenge partly due to lack of appropriate host materials. Here we report the photophysical and device properties of ambipolar host phosphine oxide based materials. In this work, we studied the effect of the structural modification made to phosphine oxide-based hosts on the charge balance. We observed significant changes in charge transport within the host occurred upon small modifications to their chemical structure. As a result, an alteration of the chemical design of these materials allows for the control of charge balance of the OLED.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Enzymes Under Confinement: Materials Interactions and Functionality for CO2 Capture and Conversion

CO2 capture membranes are of interest in industries where large amounts of CO2 waste is produced. Captured CO2 can be electrochemically reduced to CO and recycled for other uses. These capture membranes consist of an alumina substrate with a silicon layer. Enzymes have been used to lower reaction energies on nanoporous silica enabling better CO2 capture, however eliminating the silicon layer would improve manufacturability. We have proposed the use of nanoporous alumina alone, as an alternative.

Peretti, Amanda Sheree↗