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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Selective area growth of Bernal bilayer epitaxial graphene on 4H-SiC (0001) substrate by electron-beam irradiation

We report selective area growth of large area homogeneous Bernal stacked bilayer epitaxial graphene (BLEG) on 4H-SiC (0001) substrate by electron-beam irradiation. Sublimation of Si occurs by energetic electron irradiations on SiC surface via breaking of Si–C bonds in the localized region, which allows the selective growth of graphene. Raman measurements ensure the formation of homogeneous BLEG with weak compressive strain of −0.08%. The carrier mobility of large area BLEG is ∼5100 cm{sup 2} V{sup −1} s{sup −1} with a sheet carrier density of 2.2 × 10{sup 13} cm{sup −2}. Current-voltage measurements reveal that BLEG on 4H-SiC forms a Schottky junction with an operation at mA level. Our study reveals that the barrier height at the Schottky junction is low (∼0.58 eV) due to the Fermi-level pinning above the Dirac point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Light-induced V{sub oc} increase and decrease in high-efficiency amorphous silicon solar cells

High-efficiency amorphous silicon (a-Si:H) solar cells were deposited with different thicknesses of the p-type amorphous silicon carbide layer on substrates of varying roughness. We observed a light-induced open-circuit voltage (V{sub oc}) increase upon light soaking for thin p-layers, but a decrease for thick p-layers. Further, the V{sub oc} increase is enhanced with increasing substrate roughness. After correction of the p-layer thickness for the increased surface area of rough substrates, we can exclude varying the effective p-layer thickness as the cause of the substrate roughness dependence. Instead, we explain the observations by an increase of the dangling-bond density in both the p-layer—causing a V{sub oc} increase—and in the intrinsic absorber layer, causing a V{sub oc} decrease. We present a mechanism for the light-induced increase and decrease, justified by the investigation of light-induced changes of the p-layer and supported by Advanced Semiconductor Analysis simulation. We conclude that a shift of the electron quasi-Fermi level towards the conduction band is the reason for the observed V{sub oc} enhancements, and poor amorphous silicon quality on rough substrates enhances this effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Reducing Surface Recombination Velocity of Methylammonium-Free Mixed-Cation Mixed-Halide Perovskites via Surface Passivation

We control surface recombination in the mixed-cation, mixed-halide perovskite, FA0.83Cs0.17Pb(I0.85Br0.15)3, by passivating nonradiative defects with the polymerizable Lewis base (3-aminopropyl)trimethoxysilane (APTMS). We demonstrate average minority carrier lifetimes >4 µs, nearly single exponential monomolecular photoluminescence decays, and high external photoluminescence quantum efficiencies (>20%, corresponding to ~97% of the maximum theoretical quasi-Fermi-level splitting) at low excitation fluence. We confirm both the composition and valence band edge position of the FA0.83Cs0.17Pb(I0.85Br0.15)3 perovskite using multi-institutional, cross-validated, X-ray photoelectron spectroscopy and UV photoelectron spectroscopy measurements. We extend the APTMS surface passivation to higher bandgap double-cation (FA and Cs) compositions (1.7, 1.75, and 1.8 eV) as well as the widely used triple-cation (FA, MA, and Cs) composition. Finally, we demonstrate that the average surface recombination velocity decreases from ~1000 to ~10 cm/s post APTMS passivation for FA0.83Cs0.17Pb(I0.85Br0.15)3. Our results demonstrate that surface-mediated recombination is the primary nonradiative loss pathway in many methylammonium (MA)-free mixed-cation mixed-halide films with a range of different bandgaps, which is a problem observed for a wide range of perovskite active layers and reactive electrical contacts. Our study also provides insights to develop passivating molecules that help reduce surface recombination in MA-free mixed-cation mixed-halide films and indicates that surface passivation and contact engineering will enable near-theoretical device efficiencies with these materials.

14 SOLAR ENERGY↗
DOE OSTI2021

Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy

The structural stability, electronic structure, and magnetic and optical properties of CoMnZnSi quaternary Heusler alloy (QHA) in the bulk and (1 1 1)-slab forms have been investigated by performing density functional theory (DFT) calculations. Formation and cohesive energies, and elastic constants confirm that the bulk CoMnZnSi is chemically and mechanically stable at an equilibrium lattice parameter of 5.81 Å. The calculated elastic constants also indicate that this QHA has ductile and anisotropic features. We investigate and discuss the bonding behavior from charge density distribution and density of states. Furthermore, these calculations in the bulk phase show a perfect half-metallic behavior with an integer value of magnetic moment (4 µB) and a large spin-flip gap of 0.39 eV. On the other hand, the Co (1 1 1) and Si (1 1 1)-slabs exhibit semi-metallic nature at the Fermi level. These results indicate that CoMnZnSi qualifies for spintronic applications. In the bulk and Co (1 1 1), Zn (1 1 1), and Si (1 1 1)-surfaces, the magnetic moment of Co and Mn atoms are ferromagnetically aligned, while the ferrimagnetic alignment of Co with Mn has been found in Mn (1 1 1)-surface. We also investigate the optimal conductivity, dielectric functions, reflectivity, absorption coefficient, refractive index, and loss function to understand the underlying optical properties of this alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Self-consistent theory of finite Fermi systems and Skyrme–Hartree–Fock method

Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surface excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge

The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

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

EVIDENCE OF CROSS-CORRELATION BETWEEN THE CMB LENSING AND THE γ-RAY SKY

We report the measurement of the angular power spectrum of cross-correlation between the unresolved component of the Fermi-LAT γ-ray sky maps and the cosmic microwave background lensing potential map reconstructed by the Planck satellite. The matter distribution in the universe determines the bending of light coming from the last scattering surface. At the same time, the matter density drives the growth history of astrophysical objects, including their capability at generating non-thermal phenomena, which in turn give rise to γ-ray emissions. The Planck lensing map provides information on the integrated distribution of matter, while the integrated history of γ-ray emitters is imprinted in the Fermi-LAT sky maps. We report here the first evidence of their correlation. We find that the multipole dependence of the cross-correlation measurement is in agreement with current models of the γ-ray luminosity function for active galactic nuclei and star-forming galaxies, with a statistical evidence of 3.0σ. Moreover, its amplitude can in general be matched only assuming that these extragalactic emitters are also the bulk contribution of the measured isotopic γ-ray background (IGRB) intensity. This leaves little room for a big contribution from galactic sources to the IGRB measured by Fermi-LAT, pointing toward direct evidence of the extragalactic origin of the IGRB.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Electronic Structure of the Plasmons in Metal Nanocrystals: Fundamental Limitations for the Energy Efficiency of Hot Electron Generation

This Review discusses the electronic structure of plasmonic resonances in metal nanostructures, clarifying existing misconceptions on the topic. Here we underscore the key property of the plasmonic response in metal nanocrystals: the plasmon and its wave function are mostly composed of a large number of low-energy excitations, which involve electrons near the Fermi level. Simultaneously, some number of high-energy hot electrons are excited in a nanocrystal due to the scattering of electrons by surfaces and in hot spots. It is an established fact that plasmon excitations are well described by classical frameworks, considering the collective oscillation of low-energy carriers moving as the result of classical acceleration. This classical motion is intrinsically dissipative and leads to heating. On the other hand, the generation of hot electrons in nanocrystals is a quantum surface effect. The energy efficiency of such Metal Semiconductor hot-electron processes is always limited. However, there are interesting possibilities for the hot-electron enhancement, which we discuss here in the context of applications for plasmonic photodetectors, photocatalysis, and ultrafast spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nonvolatile Solid-State Charged-Polymer Gating of Topological Insulators into the Topological Insulating Regime

We demonstrate the ability to reduce the carrier concentration of thin films of the topological insulator (TI) B i2 Se 3 by utilizing a nonvolatile electrostatic gating via corona charging of electret polymers. Sufficient electric field can be imparted to a polymer-TI bilayer to result in significant electron density depletion, even without the continuous connection of a gate electrode or the chemical modification of the TI. We show that the Fermi level of B i2 Se 3 is shifted toward the Dirac point with this method. Using terahertz spectroscopy, we find that the surface chemical potential is lowered into the bulk band gap (approximately 50 meV above the Dirac point and 170 meV below the conduction-band minimum), and it is stabilized in the intrinsic regime while enhancing electron mobility. The mobility of surface state electrons is enhanced to a value as high as approximately 1600 cm 2 /Vs at 5 K.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Approaching PetaVolts per Meter Plasmonics Using Structured Semiconductors

A newly uncovered class of plasmons in the strongly excited limit opens access to unprecedented Petavolts per meter electromagnetic fields with wide-ranging, transformative impact. Unlike conventional plasmons, such plasmons are constituted by non-perturbative, large-amplitude oscillations of the ultradense, delocalized free electron Fermi gas inherent in conductive media. Here structured semiconductors doped to have an appropriate conduction electron density are introduced to tune the properties of the Fermi gas for matched excitation of large-amplitude plasmons using readily available electron beams which enables immediate experimental validation. Specifically, an electrostatic, surface “crunch-in” plasmon is collisionlessly excited by the beam launched inside a tube. Strong excitation due to matching results in relativistic oscillations of the electron gas and unravels unique phenomena. Relativistically induced ballistic electron transport comes about due to relativistic multifold increase in the mean free path and also leads to unconventional heat deposition beyond Ohm’s law. This explains the absence of observed damage or solid-plasma formation in past experiments on conductive samples interacting with electron bunches shorter than 10-13 seconds. Furthermore, relativistic momentum leads to copious tunneling of electron gas across the surface, which then crunches inside the tube. Relativistic effects along with large, localized electron density variations underlying these modes necessitate kinetic approach to theoretical and computational modeling. Kinetic model presented here demonstrates experimental viability of observing tens of gigavolts per meter plasmonic fields excited by matching readily available electron beams to plasmons in semiconductors with 1018cm-3 free electron density, and paves the way for Petavolts per meter plasmonics.

42 ENGINEERING↗
DOE OSTI2023

Observation of Coulomb blockade and Coulomb staircases in superconducting Pr 0.8 Sr 0.2 NiO 2 films

Motivated by the discovery of superconductivity in the infinite-layer nickelate family, we report an experimental endeavor to clean the surface of nickelate superconductor Pr 0.8 Sr 0.2 NiO 2 films by Ar + ion sputtering and subsequent annealing, and we study their electronic structures by cryogenic scanning tunneling microscopy and spectroscopy. The annealed surfaces are characterized by nano-sized clusters and Coulomb staircases with periodicity inversely proportional to the projected area of the nanoclusters, consistent with a double-barrier tunneling junction model. Moreover, the dynamical Coulomb blockade effects are observed and result in well-defined energy gaps around the Fermi level, which correlate closely with the specific configuration of the junctions. These Coulomb blockade-related phenomena provide an alternative plausible cause of the observed gap structure that should be considered in the spectroscopic understanding of nickelate superconductors with the nano-clustered surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Measurement of valence-band offset at native oxide/BaSi{sub 2} interfaces by hard x-ray photoelectron spectroscopy

Undoped n-type BaSi{sub 2} films were grown on Si(111) by molecular beam epitaxy, and the valence band (VB) offset at the interface between the BaSi{sub 2} and its native oxide was measured by hard x-ray photoelectron spectroscopy (HAXPES) at room temperature. HAXPES enabled us to investigate the electronic states of the buried BaSi{sub 2} layer non-destructively thanks to its large analysis depth. We performed the depth-analysis by varying the take-off angle (TOA) of photoelectrons as 15°, 30°, and 90° with respect to the sample surface and succeeded to obtain the VB spectra of the BaSi{sub 2} and the native oxide separately. The VB maximum was located at −1.0 eV from the Fermi energy for the BaSi{sub 2} and −4.9 eV for the native oxide. We found that the band bending did not occur near the native oxide/BaSi{sub 2} interface. This result was clarified by the fact that the core-level emission peaks did not shift regardless of TOA (i.e., analysis depth). Thus, the barrier height of the native oxide for the minority-carriers in the undoped n-BaSi{sub 2} (holes) was determined to be 3.9 eV. No band bending in the BaSi{sub 2} close to the interface also suggests that the large minority-carrier lifetime in undoped n-BaSi{sub 2} films capped with native oxide is attributed not to the band bending in the BaSi{sub 2}, which pushes away photogenerated minority carriers from the defective surface region, but to the decrease of defective states by the native oxide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fermi-level pinning, charge transfer, and relaxation of spin-momentum locking at metal contacts to topological insulators

Topological insulators are of interest for many applications in electronics and optoelectronics, but harnessing their unique properties requires detailed understanding and control of charge injection at electrical contacts. Here we present large-scale ab initio calculations of the electronic properties of Au, Ni, Pt, Pd, and graphene contacts to Bi 2 Se 3 . We show that regardless of the metal, the Fermi level is located in the conduction band, leading to n-type Ohmic contact to the first quintuplet. Furthermore, we find strong charge transfer and band-bending in the first few quintuplets, with no Schottky barrier for charge injection even when the topoplogical insulator is undoped. Our calculations indicate that Au and graphene leave the spin-momentum locking mostly unaltered, but on the other hand, Ni, Pd, and Pt strongly hybridize with Bi 2 Se 3 and relax spin-momentum locking. In conclusion, our results indicate that judicious choice of the contact metal is essential to reveal the unique surface features of topological insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Surface and electronic structure of epitaxial PtLuSb (001) thin films

The surface and electronic structure of single crystal thin films of PtLuSb (001) grown by molecular beam epitaxy were studied. Scanning tunneling spectroscopy (STS), photoemission spectroscopy, and temperature dependent Hall measurements of PtLuSb thin films are consistent with a zero-gap semiconductor or semi-metal. STS and photoemission measurements show a decrease in density of states approaching the Fermi level for both valence and conduction bands as well as a slight shift of the Fermi level position into the valence band. Temperature dependent Hall measurements also corroborate the Fermi level position by measurement of p-type carriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

JUPITER AS A GIANT COSMIC RAY DETECTOR

We explore the feasibility of using the atmosphere of Jupiter to detect ultra-high-energy cosmic rays (UHECRs). The large surface area of Jupiter allows us to probe cosmic rays of higher energies than previously accessible. Cosmic ray extensive air showers in Jupiter's atmosphere could in principle be detected by the Large Area Telescope (LAT) on the Fermi observatory. In order to be observed, these air showers would need to be oriented toward the Earth, and would need to occur sufficiently high in the atmosphere that the gamma rays can penetrate. We demonstrate that, under these assumptions, Jupiter provides an effective cosmic ray ''detector'' area of 3.3 × 10{sup 7} km{sup 2}. We predict that Fermi-LAT should be able to detect events of energy >10{sup 21} eV with fluence 10{sup –7} erg cm{sup –2} at a rate of about one per month. The observed number of air showers may provide an indirect measure of the flux of cosmic rays ≳ 10{sup 20} eV. Extensive air showers also produce a synchrotron signature that may be measurable by Atacama Large Millimeter/submillimeter Array (ALMA). Simultaneous observations of Jupiter with ALMA and Fermi-LAT could be used to provide broad constraints on the energies of the initiating cosmic rays.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Plasmon-Induced Hot-Carrier Excited-State Dynamics in Plasmonic Semiconductor Nanocrystals

The variance of carrier relaxation pathways for WO 3–x plasmonic semiconductor nanocrystals (PSNCs) is monitored by transient absorption spectroscopy following excitation of the localized surface plasmon resonance (LSPR) versus the optical band gap (E g,opt ). Excitation of the LSPR leads to efficient hot carrier population above the Fermi level in WO 3–x via Landau damping, in analogy to noble metal LSPR relaxation mechanisms. Hot carrier depopulation occurs on the femtosecond timescale, observed as the concomitant recovery of an LSPR bleach with the appearance of discrete interband and intraband photoinduced absorption features. Further, by comparison, the direct excitation of E g,opt results in trion recombination at donor–acceptor sites within the WO 3–x NC, consistent with exciton decay dynamics observed for typical wide-band-gap semiconductor NCs. From the analysis of pump power dependency data, a hot-carrier electron–phonon coupling constant of 1.47 × 10 11 J K –1 s –1 cm –3 is extracted. The direct comparison of the decay dynamics following E g,opt versus LSPR excitation confirms that the observed plasmon in trioctylphosphine oxide passivated, spherical WO 3–x is a resonance state in which hot carriers are generated only from excitation on resonance with the LSPR frequency. This study on WO 3–x PSNCs provides a toolset that can be used to evaluate the role of hot carriers following LSPR excitation of n-type, plasmonic transparent conducting oxide NCs, where enhancement of photocatalysis, photovoltaic performance, and optical enhancement has been reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Non-local detection of coherent Yu–Shiba–Rusinov quantum projections

Probing spatially confined quantum states from afar—a long-sought goal to minimize external interference—has been proposed to be feasible in condensed-matter systems through the coherent projection of the state. This can be achieved by engineering the eigenstates of the electron sea that surrounds the quantum state using cages built atom by atom, the so-called quantum corrals. However, the demonstration of the coherent nature of the projection and manipulation of its quantum composition are still important goals. Here we show this for the coherent projection of a Yu–Shiba–Rusinov quantum state that is induced by a magnetic impurity, using the eigenmodes of corrals on the surface of a superconductor. This enables us to manipulate the particle–hole composition of the projected state by tuning the corral eigenmodes through the Fermi energy. Our results demonstrate a controlled non-local method for the detection of magnet–superconductor hybrid quantum states.

quantum mechanics↗
DOE OSTI2015

Momentum dependence of the superconducting gap and in-gap states in MgB 2 multiband superconductor

We use tunable laser-based angle-resolved photoemission spectroscopy to study the electronic structure of the multiband superconductor MgB 2 . These results form the baseline for detailed studies of superconductivity in multiband systems. We find that the magnitude of the superconducting gap on both σ bands follows a BCS-like variation with temperature with Δ 0 ~ 7meV. Furthermore, the value of the gap is isotropic within experimental uncertainty and in agreement with a pure s-wave pairing symmetry. We observe in-gap states confined to k F of the σ band that occur at some locations of the sample surface. As a result, the energy of this excitation, ~ 3 meV, was found to be somewhat larger than the previously reported gap on π Fermi sheet and therefore we cannot exclude the possibility of interband scattering as its origin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗