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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Electrical properties of CdS/Cu(In,Ga)Se 2 interface

We present an experimental method to measure and extract the interface density of states and fixed charge at the CdS/Cu(In,Ga)Se 2 (CIGS) interface using the capacitance-voltage technique applied to a metal-insulator-semiconductor structure. The density of interface states is on the order of 10 10 to 10 13 cm -2 eV -1 . The effective fixed charge at the interface is (7.8 +/- 0.3) x 10 11 cm -2 and due to positive charges. These electrical properties make the CdS/CIGS interface well passivated and to some extent resemble the SiN x /p-Si interface. We also measure the inversion strength (i.e., Fermi level at the interface) and capture cross-section of interface states from admittance spectroscopy. Inputting the above extracted parameters into the extended Shockley-Read-Hall recombination formulation by Eades and Swanson [J. Appl. Phys. 58, 4267 (1985)], we calculate the surface recombination velocity of mid-to-high 10 3 cm•s –1 , which agrees reasonably with temperature-intensity dependent recombination analysis.

14 SOLAR ENERGY↗
DOE OSTI2025

Possible evidence of excitonic condensation in a topological insulator

The transient excitonic condensate is a nonequilibrium electron-hole Bardeen-Cooper-Schrieffer state in a photoexcited semiconductor and semimetal, where electron-hole pairs undergo a phase transition and condense into a single coherent quantum state. Despite numerous experimental works to realize the predicted excitonic condensation phase, experimental evidence still remains elusive. This is largely due to the absence of direct measurements of a material's transient momentum-dependent electronic structure and the excitonic state in the condensation regime. Here, using time and angle-resolved photoemission spectroscopy, we find direct evidence of a transient excitonic condensate in the spin-polarized spatially indirect excitonic topological states in Bi2Te3. Accompanying the formation of the excitonic topological states by photoexcitation, we reveal a splitting of the hole's and electron's quasi-equilibrium chemical potential followed by the band flattening and backbending of the transient topological surface state. Moreover, within the same momentum range, we report a reshaping of the bulk valence band in the form of a Mexican-hat-like Bogoliubov dispersion-hallmarks of the excitonic condensation, followed by the opening of an energy gap at the Fermi level. The fluence and temperature dependence of these renormalization effects are reminiscent of excitonic condensation within Bardeen-Cooper-Schrieffer (BCS)-like behavior. These results, together with theoretical simulation, point to the possible formation of a transient excitonic condensate and provide opportunities to manipulate topologically protected Bose condensates with light.

ARPES↗
DOE OSTI2020

Design of the DUNE APATF cryogenic system

Fermi National Accelerator Laboratory (FNAL) is developing the international Long- Baseline Neutrino Facility (LBNF) and Deep Underground Neutrino Experiment (DUNE) to advance neutrino science. The flagship of the DUNE project consists of a large particle detector constructed one-mile (1.6 km) beneath the surface at the Sanford Underground Research Facility (SURF) in Lead, SD. The SURF detector is the largest of its type ever built and is comprised of four cryostats totaling 70,000 tons of liquid argon (LAr) to record neutrino interactions with unprecedented precision. Each cryostat houses a detector, the first includes 150 Anode Panel Assemblies (APA) submersed within 17,500 tons of LAr. Before installing 150 APA within the SURF detector they will be cryogenically cooled to nominally 90 K at the APA Test Facility (APATF) utilizing nitrogen flows. The APATF cryogenic system is entirely located one-mile underground at the SURF facility and includes nominally 13 kW of refrigeration at 80 K, cryogenic transfer lines, APA test cryostats, a cryogenic control system, and various control and pressure safety elements to ensure performance and safety requirements are achieved. The APATF preliminary design is in progress and major considerations include an efficient, costeffective mechanism to deliver the required refrigeration to the APATF underground, support of rigid testing intervals to support the DUNE operating schedule, temperature stability of the APA and electronics within cryostats, efficient cryogenic system operation to minimize heat leak and/or liquid nitrogen consumption, thermo-mechanical stability and flexibility of components, and pressure safety of the APATF cryogenic system. Installation and integration of the APATF cryogenic system within the footprint and to adjacent sub-systems is also discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Effect of Dispersion on Surface Interactions of Cobalt(II) Octaethylporphyrin Monolayer on Au(111) and HOPG(0001) Substrates: a Comparative First Principles Study

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly to Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff–Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin–substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Gate-Tunable Semiconductor Heterojunctions from 2D/3D van der Waals Interfaces

Van der Waals (vdW) semiconductors are attractive for highly scaled devices and heterogeneous integration since they can be isolated into self-passivated, two-dimensional (2D) layers that enable superior electrostatic control. These attributes have led to numerous demonstrations of field-effect devices ranging from transistors to triodes. By exploiting the controlled, substitutional doping schemes in covalently-bonded, three-dimensional (3D) semiconductors and the passivated surfaces of 2D semiconductors, one can construct devices that can exceed performance metrics of “all-2D” vdW heterojunctions. Here, we demonstrate, 2D/3D semiconductor heterojunctions using MoS2 as the prototypical 2D semiconductor laid upon Si and GaN as the 3D semiconductor layers. By tuning the Fermi levels in MoS2, we demonstrate devices that concurrently exhibit over seven orders of magnitude modulation in rectification ratios and conductance. Our results further suggest that the interface quality does not necessarily affect Fermi-level tuning at the junction opening up possibilities for novel 2D/3D heterojunction device architectures

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Assessing the role of hydrogen in Fermi-level pinning in chalcopyrite and kesterite solar absorbers from first-principles calculations

Understanding the impact of impurities in solar absorbers is critical to engineering high-performance in devices, particularly over extended periods of time. Here we use hybrid functional calculations to explore the role of hydrogen interstitial (H i ) defects on the electronic properties of a number of attractive solar absorbers within the chalcopyrite and kesterite families to identify how this common impurity may influence device performance. Our results identify that H i can inhibit the highly p-type conditions desirable for several higher-band gap absorbers and that H incorporation could detrimentally affect the open-circuit voltage (V oc ) and limit device efficiencies. Moreover, we discover that H i can drive the Fermi level away from the valence band edge enough to lead to n-type conductivity in a number of chalcopyrite and kesterite absorbers, particularly those containing Ag rather than Cu. We find these results can lead to interfacial Fermi-level pinning that can qualitatively explain observed performance in high-Ga content CIGSe solar cells that exhibit saturation in the V oc with increasing band gap. Our results suggest that compositional grading rather than bulk alloying, such as by creating In-rich surfaces, may be a better strategy to favorably engineering improved thin-film photovoltaics with larger-band gap absorbers.

08 HYDROGEN↗
DOE OSTI2015

Ultrafast Multiphoton Pump-probe Photoemission Excitation Pathways in Rutile TiO2(110)

We investigate the spectroscopy and photoinduced electron dynamics within the conduction band of reduced rutile TiO2(110) surface by multiphoton photoemission (mPP) spectroscopy with wavelength tunable ultrafast (!20 fs) laser pulse excitation. Tuning the mPP photon excitation energy between 2.9 and 4.6 eV reveals a nearly degenerate pair of new unoccupied states located at 2.73 ± 0.05 and 2.85 ± 0.05 eV above the Fermi level, which can be analyzed through the polarization and sample azimuthal orientation dependence of the mPP spectra. Based on the calculated electronic structure and optical transition moments, as well as related spectroscopic evidence, we assign these resonances to transitions between Ti 3d bands of nominally t2g and eg symmetry, which are split by crystal field. The initial states for the optical transition are the reduced Ti3+ states of t2g symmetry populated by formation oxygen vacancy defects, which exist within the band gap of TiO2. Furthermore,we studied the electron dynamics within the conduction band of TiO2 by three-dimensional time-resolved pump-probe interferometric mPP measurements. The spectroscopic and time-resolved studies reveal competition between 2PP and 3PP processes where the t2g-eg transitions in the 2PP process saturate, and are overtaken by the 3PP process initiated by the band-gap excitation from the valence band of TiO2.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Free Electron Laser Measurement of Liquid Carbon Reflectivity in the Extreme Ultraviolet

Ultrafast time-resolved extreme ultraviolet (EUV) reflectivity measurements of optically pumped amorphous carbon (a-C) have been performed with the FERMI free electron laser (FEL). This work extends the energy range used in previous reflectivity studies and adds polarization dependence. The EUV probe is known to be sensitive to lattice dynamics, since in this range the reflectivity is essentially unaffected by the photo-excited surface plasma. The exploitation of both s- and p-polarized EUV radiation permits variation of the penetration depth of the probe; a significant increase in the characteristic time is observed upon increasing the probing depth (1 vs. 5 ps) due to hydrodynamic expansion and consequent destruction of the excited region, implying that there is only a short window during which the probed region is in the isochoric regime. A weak wavelength dependence of the reflectivity is found, consistent with previous measurements and implying a maximum electronic temperature of 0.8 eV ± 0.4.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

A Fundamental Plane for Gamma-Ray Pulsars

We show that the γ-ray pulsar observables, i.e., their total γ-ray luminosity, L(sub γ), spectral cutoff energy, ϵ (sub cut), stellar surface magnetic field, B(sub ⋆), and spin-down power ε, obey a relation of the form L(sub γ) = f (ϵ (sub cut), B(sub ⋆), ε ), which represents a 3D plane in their 4D logspace. Fitting the data of 88 pulsars of the second Fermi pulsar catalog, we show this relation to be L(sub γ) ∝ ϵ (sub cut)(sup 1.18±0.24 B(sub ⋆)(sup 0.17± 0.05) ε(sup 0.41±0.08), a pulsar fundamental plane (FP). We show that the observed FP is remarkably close to the theoretical relation L(sub γ) ∝ ϵ (sub cut)(sup 4/3) B(sub ⋆)(sup 1/6) ε(sup 5/12) obtained assuming that the pulsar γ-ray emission is due to curvature radiation by particles accelerated at the pulsar equatorial current sheet just outside the light cylinder. Interestingly, the FP seems incompatible with emission by synchrotron radiation. The corresponding scatter about the FP is ∼0.35 dex and can only partly be explained by the observational errors while the rest is probably due to the variation of the inclination and observer angles. We predict also that ϵ (sub cut) ∝ ε (sup 7/16) toward low ε for both young and millisecond pulsars implying that the observed death line of γ-ray pulsars is due to ϵ (sub cut) dropping below the Fermi band. Our results provide a comprehensive interpretation of the observations of γ-ray pulsars, setting requirements for successful theoretical modeling.

Kalapotharakos, Constantinos↗
DOE OSTI2020

Discovery of a Gamma-Ray Black Widow Pulsar by GPU-accelerated Einstein@Home

We report the discovery of 1.97 ms period gamma-ray pulsations from the 75 minute orbital-period binary pulsar now named PSR J1653-0158. The associated Fermi Large Area Telescope gamma-ray source 4FGL J1653.6-0158 has long been expected to harbor a binary millisecond pulsar. Despite the pulsar-like gamma-ray spectrum and candidate optical/X-ray associations—whose periodic brightness modulations suggested an orbit—no radio pulsations had been found in many searches. The pulsar was discovered by directly searching the gamma-ray data using the GPU-accelerated Einstein@Home distributed volunteer computing system. The multidimensional parameter space was bounded by positional and orbital constraints obtained from the optical counterpart. More sensitive analyses of archival and new radio data using knowledge of the pulsar timing solution yield very stringent upper limits on radio emission. Any radio emission is thus either exceptionally weak, or eclipsed for a large fraction of the time. The pulsar has one of the three lowest inferred surface magnetic-field strengths of any known pulsar with B surf ≈ 4 × 10 7 G. The resulting mass function, combined with models of the companion star's optical light curve and spectra, suggests a pulsar mass gsim 2 M ⊙ . The companion is lightweight with mass ~0.01 M ⊙ , and the orbital period is the shortest known for any rotation-powered binary pulsar. This discovery demonstrates the Fermi Large Area Telescope's potential to discover extreme pulsars that would otherwise remain undetected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Near surface defects: Cause of deficit between internal and external open-circuit voltage in solar cells

The presence of interface recombination in a complex multilayered thin-film solar structure causes a disparity between the internal open-circuit voltage (V OC,in ), measured by photoluminescence, and the external open-circuit voltage (V OC,ex ) i.e. an additional V OC deficit. Higher V OC,ex value aim require a comprehensive understanding of connection between V OC deficit and interface recombination. Here, a deep near-surface defect model at the absorber/buffer interface is developed for copper indium di-selenide solar cells grown under Cu excess conditions to explain the disparity between V OC ,in and V OC,ex . The model is based on experimental analysis of admittance spectroscopy and deep-level transient spectroscopy, which show the signature of deep acceptor defect. Further, temperature-dependent current-voltage measurements confirm the presence of near surface defects as the cause of interface recombination. The numerical simulations show strong decrease in the local V OC ,in near the absorber/buffer interface leading to a V OC deficit in the device. This loss mechanism leads to interface recombination without a reduced interface bandgap or Fermi level pinning. Further, these findings demonstrate that the V OC ,in measurements alone can be inconclusive and might conceal the information on interface recombination pathways, establishing the need for complementary techniques like temperature dependent current voltage measurements to identify the cause of interface recombination in the devices.

14 SOLAR ENERGY↗
DOE OSTI2016

Key role of lattice symmetry in the metal-insulator transition of NdNiO 3 films

Here, bulk NdNiO 3 exhibits a metal-to-insulator transition (MIT) as the temperature is lowered that is also seen in tensile strained films. In contrast, films that are under a large compressive strain typically remain metallic at all temperatures. To clarify the microscopic origins of this behavior, we use position averaged convergent beam electron diffraction in scanning transmission electron microscopy to characterize strained NdNiO 3 films both above and below the MIT temperature. We show that a symmetry lowering structural change takes place in case of the tensile strained film, which undergoes an MIT, but is absent in the compressively strained film. Using space group symmetry arguments, we show that these results support the bond length disproportionation model of the MIT in the rare-earth nickelates. Furthermore, the results provide insights into the non-Fermi liquid phase that is observed in films for which the MIT is absent.

36 MATERIALS SCIENCE↗
DOE OSTI2024

2D Metal/Graphene and 2D Metal/Graphene/Metal Systems for Electrocatalytic Conversion of CO 2 to Formic Acid

Efficiently transforming CO 2 into renewable energy sources is crucial for decarbonization efforts. Formic acid (HCOOH) holds great promise as a hydrogen storage compound due to its high hydrogen density, non-toxicity, and stability under ambient conditions. However, the electrochemical reduction of CO 2 (CO 2 RR) on conventional carbon black-supported metal catalysts faces challenges such as low stability through dissolution and agglomeration, as well as suffering from high overpotentials and the necessity to overcome the competitive hydrogen evolution reaction (HER). In this study, we modify the physical/chemical properties of metal surfaces by depositing metal monolayers on graphene (M/G) to create highly active and stable electrocatalysts. Strong covalent bonding between graphene and metal is induced by the hybridization of sp and d orbitals, especially the sharp $d_{z^2}$, $d_{yz}$, $d_{xz}$ orbitals of metals near the Fermi level, playing a decisive role. Moreover, charge polarization on graphene in M/G enables the deposition of another thin metallic film, forming metal/graphene/metal (M/G/M) structures. Finally, evaluating overpotentials required for CO 2 reduction to HCOOH, CO, and HER, we find that Pd/G, Pt/G/Ag, and Pt/G/Au exhibit excellent activity and selectivity toward HCOOH production. Our novel 2D hybrid catalyst design methodology may offer insights into enhanced electrochemical reactions through the electronic mixing of metal and other p-block elements.

2D Electrocatalysts↗
DOE OSTI2017

Hybridization gap and dual nature of the heavy-fermion compound UPd 2 Al 3 via quasiparticle scattering spectroscopy

We present results from point-contact spectroscopy of the antiferromagnetic heavy-fermion superconductor UPd 2 Al 3 : Conductance spectra are taken from single crystals with two major surface orientations as a function of temperature and magnetic field and analyzed using a theory of cotunneling into an Anderson lattice. Spectroscopic signatures are clearly identified, including the distinct asymmetric double-peak structure arising from the opening of a hybridization gap when a coherent heavy-Fermi liquid is formed. Both the hybridization gap, found to be 7.2 ± 0.3 meV at 4 K, and the conductance enhancement above a flat background decrease upon increasing temperature. While the hybridization gap is extrapolated to remain finite up to ~28 K, close to the temperature around which the magnetic susceptibility displays a broad peak, the conductance enhancement vanishes at ~18 K, slightly above the antiferromagnetic transition temperature (T N ≈ 14 K) . This rapid decrease of the conductance enhancement is understood as a consequence of the junction drifting away from the ballistic regime due to increased scattering off magnons associated with the localized U 5 f electrons. This shows that while the hybridization gap opening is not directly associated with the antiferromagnetic ordering, its visibility in the conductance is greatly affected by the temperature-dependent magnetic excitations. Our findings are not only consistent with the 5 f dual-nature picture in the literature but also shed new light on the interplay between the itinerant and localized electrons in UPd 2 Al 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

A novel approach for the characterization of a bilayer of phenyl-c71-butyric-acid-methyl ester and pentacene using ultraviolet photoemission spectroscopy and argon gas cluster ion beam sputtering process

The material arrangement and energy level alignment of an organic bilayer comprising of phenyl-c71-butyric-acid-methyl ester (PCBM-71) and pentacene were studied using ultraviolet photoelectron spectroscopy (UPS) and the argon gas cluster ion beam (GCIB) sputtering process. Although there is a small difference in the full width at half maximum of the carbon C 1s core level peaks and differences in the oxygen O 1s core levels of an X-ray photoemission spectroscopy spectra, these differences are insufficient to clearly distinguish between PCBM-71 and pentacene layers and to classify the interface and bulk regions. On the other hand, the valence band structures in the UPS spectra contain completely distinct configurations for the PCBM-71 and pentacene layers, even when they have similar atomic compositions. According to the valence band structures of the PCBM-71/pentacene/electrodes, the highest unoccupied molecular orbital (HOMO) region of pentacene is at least 0.8 eV closer to the Fermi level than that of PCBM-71 and it does not overlap with any of the chemical states in the valence band structure of PCBM-71. Therefore, by just following the variations in the area of the HOMO region of pentacene, the interface/bulk regions of the PCBM/pentacene layers were distinctly categorized. Besides, the variation of valence band structures as a function of the Ar GCIB sputtering time fully corroborated with the surface morphologies observed in the atomic force microscope images. In summary, we believe that the novel approach, which involves UPS analysis in conjunction with Ar GCIB sputtering, can be one of the best methods to characterize the material distribution and energy level alignments of stacks of organic layers.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The host galaxy of the gamma-ray narrow-line Seyfert 1 galaxy 1H 0323+342

We present optical and near-infrared (NIR) imaging data of the radio-loud, narrow-line Seyfert 1 galaxy 1H 0323+342, which shows intense and variable gamma-ray activity discovered by the Fermi satellite with the Large Area Telescope. Near-infrared and optical images are used to investigate the structural properties of the host galaxy of 1H 0323+342; this together with optical spectroscopy allows us to examine its black hole mass. Based on two-dimensional (2D) multiwavelength surface-brightness modeling, we find that statistically, the best model fit is a combination of a nuclear component and a Sérsic profile (n ∼ 2.8). However, the presence of a disk component (with a small bulge n ∼ 1.2) also remains a possibility and cannot be ruled out with the present data. Although at first glance a spiral-arm-like structure is revealed in our images, a 2D Fourier analysis of the imagery suggests that this structure corresponds to an asymmetric ring, likely associated with a recent violent dynamical interaction. We discuss our results in the context of relativistic jet production and galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Detailed photoluminescence studies of thin film Cu{sub 2}S for determination of quasi-Fermi level splitting and defect levels

We have studied chalcocite (Cu{sub 2}S) layers prepared by physical vapor deposition with varying deposition parameters by calibrated spectral photoluminescence (PL) and by confocal PL with lateral resolution of Δ x≈0.9 μm. Calibrated PL experiments as a function of temperature T and excitation fluxes were performed to obtain the absolute PL-yield and to calculate the splitting of the quasi-Fermi levels (QFLs) μ=E{sub f,n}−E{sub f,p} at an excitation flux equivalent to the AM 1.5 spectrum and the absorption coefficient α(ℏω), both in the temperature range of 20 K≤T≤400 K. The PL-spectra reveal two peaks at E{sub #1}=1.17 eV and E{sub #2}=1.3 eV. The samples show a QFL-splitting of μ>700 meV associated with a pseudo band gap of E{sub g}=1.25 eV. The high-energy peak shows an unexpected temperature behavior, namely, an increase of PL-yield with rising temperature at variance with the behavior of QFL-splitting that decreases with rising T. Our observations indicate that, contrary to common believe, it is not the PL-yield, but rather the QFL-splitting that is the comprehensive indicator of the quality of the excited state in an illuminated semiconductor. A further examination of the lateral variation of opto-electronic properties by confocal PL and the surface contour shows no detectable correlation between Cu{sub 2}S grains/grain boundaries and the PL-yield or QFL-splitting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electronic structure of epitaxial half-Heusler Co 1-x Ni x TiSb across the semiconductor to metal transition

In this paper, we report on the growth, electronic, and surface properties of the electron-doped half-Heusler series Co 1-x Ni x TiSb (001) grown by molecular beam epitaxy. High-quality epitaxial growth of thin films is achieved on InP (001) substrates using an InAlAs buffer layer for all nickel concentrations. The semiconductor to metal transition as a function of substitutional alloying was examined using electrical transport, Seebeck measurements, and angle-resolved photoemission spectroscopy (ARPES). Temperature-dependent electrical transport measurements of films with composition x ≤ 0.1 exhibit thermally activated behavior while x > 0.1 exhibit metallic behavior. Smooth, highly ordered film surfaces can be achieved following ex-situ transfer of the films and subsequent desorption of a sacrificial, protective antimony capping layer. Using this transfer technique, ARPES experiments were performed to investigate the effects of nickel alloying on the electronic band structure. Finally, an electron pocket is observed below the Fermi level at the bulk X point for compositions x > 0.1, in accordance with the crossover from semiconducting to metallic behavior observed in the transport measurements.

36 MATERIALS SCIENCE↗