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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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We have synthesized a family of styryl-based molecules that have been attached to nickel oxide films using a novel ethoxysilane chemistry to modify the work function over a range of 900 meV.
Substituting electron-donating and electron-accepting substituents on antiaromatic pentalene cores can significantly tune the optical absorption, energy levels, antiaromaticity, and transistor switch-on behavior.
Exploring materials that simultaneously possess high conductivity and electrochemical stability is critical for various energy-conversion applications. In this study, our combined computations and experiments suggest the Mg–Ti–O chemical space for novel ternary oxide compounds offering high electrical conductivity and corrosion stability in acidic conditions to be potentially used as catalyst supporter of polymer electrolyte membrane fuel cells. High electrical conductivity (6.09 × 10 -1 S cm -1 ) is achieved at room temperature by tuning the chemical composition of Mg 1-x Ti 2+x O 5 while still maintaining good corrosion stability (1.2 × 10 -4 mA cm -2 after six days) in acidic conditions. Furthermore, we discover that a reducing gas environment during the synthesis increases the Ti solubility in Mg 1-x Ti 2+x O 5 with a reduced valence state of Ti, thus resulting in high conductivity.
We report on domain nucleation in nanowires consisting of Co/Pt multilayers with perpendicular magnetic anisotropy that are patterned by electron-beam lithography, sputter deposition, and lift-off processing. It is found that the nucleation field can be tuned by changing the geometry of the wire ends. A reduction of the nucleation field by up to 60% is achieved when the wire ends are designed as tips. This contrasts with the behavior of wires with in-plane anisotropy where the nucleation field increases when triangular-pointed ends are used. In order to clarify the origin of the reduction of the nucleation field, micromagnetic simulations are employed. The effect cannot be explained by the lateral geometrical variation but is attributable to a local reduction of the perpendicular anisotropy caused by shadowing effects due to the resist mask during sputter deposition of the multilayer.
Chemical doping provides an effective method to control the electric properties of complex oxides. However, the state-of-art accuracy in controlling doping is limited to about 1%. This hampers elucidation of the precise doping dependences of physical properties and phenomena of interest, such as quantum phase transitions. Using the combinatorial molecular beam epitaxy, we improve the accuracy in tuning the doping level by two orders of magnitude. We illustrate this novel method by two examples: a systematic investigation of the doping dependence of interface superconductivity, and a study of the competing ground states in the vicinity of the insulator-to-superconductor transition.
We demonstrate continuous tuning of the exciton binding energy in monolayer WS 2 by means of an externally applied voltage in a field-effect transistor device. Using optical spectroscopy, we monitor the ground and excited excitonic states as a function of gate voltage and track the evolution of the quasiparticle band gap. Here, the observed decrease of the exciton binding energy over the range of about 100 meV, accompanied by the renormalization of the quasiparticle band gap, is associated with screening of the Coulomb interaction by the electrically injected free charge carriers at densities up to 8 × 10 12 cm –2 . Complete ionization of the excitons due to the electrical doping is estimated to occur at a carrier density of several 10 13 cm –2 .
Autotuning for Exascale: Self-Tuning Software to Manage Heterogeneity
For glancing-incidence optical systems, such as short-wavelength optics used for nano-focusing, incorporating physical factors in the calculations used for shape optimization can improve performance. Wavefront metrology, including the measurement of a mirror's shape or slope, is routinely used as input for mirror figure optimization on mirrors that can be bent, actuated, positioned, or aligned. Modeling shows that when the incident power distribution, distance from focus, angle of incidence, and the spatially varying reflectivity are included in the optimization, higher Strehl ratios can be achieved. Following the works of Maréchal and Mahajan, optimization of the Strehl ratio (for peak intensity with a coherently illuminated system) occurs when the expectation value of the phase error's variance is minimized. We describe an optimization procedure based on regression analysis that incorporates these physical parameters. This approach is suitable for coherently illuminated systems of nearly diffraction-limited quality. Mathematically, this work is an enhancement of the methods commonly applied for ex situ alignment based on uniform weighting of all points on the surface (or a sub-region of the surface). It follows a similar approach to the optimization of apodized and non-uniformly illuminated optical systems. Significantly, it reaches a different conclusion than a more recent approach based on minimization of focal plane ray errors.
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Adding a small amount of a processing additive to the casting solution of photoactive organic blends has been demonstrated to be an effective method for achieving improved power conversion efficiency (PCE) in organic photovoltaics (OPVs). However, an understanding of the nano-structural evolution occurring in the transformation from casting solution to thin photoactive films is still lacking. In this report, the effects of the processing additive diiodooctane (DIO) on the morphology of the established blend of PBDTTT-C-T polymer and the fullerene derivative PC71BM used for OPVs are investigated, starting in the casting solution and tracing the effects in spun-cast thin films by using neutron/X-ray scattering, neutron reflectometry, and other characterization techniques. The results reveal that DIO has no observable effect on the structures of PBDTTT-C-T and PC71BM in solution; however, in the spun-cast films, it significantly promotes their molecular ordering and phase segregation, resulting in improved PCE. Thermodynamic analysis based on Flory-Huggins theory provides a rationale for the effects of DIO on different characteristics of phase segregation due to changes in concentration resulting from evaporation of the solvent and additive during film formation. Such information may help improve the rational design of ternary blends to more consistently achieve improved PCE for OPVs.
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Polymer aggregation plays a critical role in the miscibility of materials and the performance of all-polymer solar cells (APSCs). However, many aspects of how polymer texturing and aggregation affect photoactive blend film microstructure and photovoltaic performance are poorly understood. Here the effects of aggregation in donor–acceptor blends are studied, in which the number-average molecular weights (Mns) of both an amorphous donor polymer, poly[4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b;4,5-b]dithiophene-2,6-diyl-alt-(4-(2-ethylhexyl)-3-fluorothieno[3,4-b]thiophene-)-2-carboxylate-2-6-diyl)] (PBDTT-FTTE) and a semicrystalline acceptor polymer, poly{[N,N'-bis(2-octyldodecyl)naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5'-(2,2'-bithiophene)} (P(NDI2OD-T2)) are systematically varied. The photovoltaic performance is correlated with active layer microstructural and optoelectronic data acquired by in-depth transmission electron microscopy, grazing incidence wide-angle X-ray scattering, thermal analysis, and optical spectroscopic measurements. Coarse-grained modeling provides insight into the effects of polymer aggregation on the blend morphology. Notably, the computed average distance between the donor and the acceptor polymers correlates well with solar cell photovoltaic metrics such as short-circuit current density (Jsc) and represents a useful index for understanding/predicting active layer blend material intermixing trends. Importantly, these results demonstrate that for polymers with different texturing tendencies (amorphous/semicrystalline), the key for optimal APSC performance, photovoltaic blend morphology can be controlled via both donor and acceptor polymer aggregation.