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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Wavelength conversion through plasmon-coupled surface states

Surface states generally degrade semiconductor device performance by raising the charge injection barrier height, introducing localized trap states, inducing surface leakage current, and altering the electric potential. We show that the giant built-in electric field created by the surface states can be harnessed to enable passive wavelength conversion without utilizing any nonlinear optical phenomena. Photo-excited surface plasmons are coupled to the surface states to generate an electron gas, which is routed to a nanoantenna array through the giant electric field created by the surface states. The induced current on the nanoantennas, which contains mixing product of different optical frequency components, generates radiation at the beat frequencies of the incident photons. We utilize the functionalities of plasmon-coupled surface states to demonstrate passive wavelength conversion of nanojoule optical pulses at a 1550 nm center wavelength to terahertz regime with efficiencies that exceed nonlinear optical methods by 4-orders of magnitude.

42 ENGINEERING↗
NASA NTRS1997

Surface States and Effective Surface Area on Photoluminescent P-Type Porous Silicon

The present study is motivated by the possibility of utilizing porous silicon for spectral sensors. Pulse measurements on the porous-Si/electrolyte system are employed to determine the surface effective area and the surface-state density at various stages of the anodization process used to produce the porous material. Such measurements were combined with studies of the photoluminescence spectra. These spectra were found to shift progressively to the blue as a function of anodization time. The luminescence intensity increases initially with anodization time, reaches a maximum and then decreases with further anodization. The surface state density, on the other hand, increases with anodization time from an initial value of about 2 x 10(exp 12)/sq cm surface to about 1013 sq cm for the anodized surface. This value is attained already after -2 min anodization and upon further anodization remains fairly constant. In parallel, the effective surface area increases by a factor of 10-30. This behavior is markedly different from the one observed previously for n-type porous Si.

Weisz, S. Z.↗
NASA NTRS1977

Surface photovoltage due to photo-thermo-ionization of surface states - GaAs

Surface photovoltage spectroscopy was employed for studying the mechanism of subbandgap photoionization transitions from surface states in GaAs surfaces. It was found that the photoionization cross-section exhibits a maximum for a photon energy of about 0.9 eV. This finding indicates a photo-thermal mechanism of photovoltage, i.e., photo-induced transitions between surface state levels and the subsequent thermal ejection of electrons from the upper level into the conduction band.

Morawski, A.↗
DOE OSTI2022

Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces

Reference states are useful as models for facilitating calculations of equilibrium constants, and they may also serve as standard states that are convenient for organizing and tabulating thermodynamic data; however, standard state conventions and appropriate reference states for adsorbed species have received less attention than those for pure substances and solutes. Here, we compare seven choices of reference states for calculations of equilibrium constants and transition state theory rate constants for flat surfaces, in particular (1) an ideal 2D harmonic oscillator, (2) an ideal rigid-molecule harmonic oscillator, (3) an ideal 2D harmonic oscillator with separable surface modes, (4) a 2D ideal gas, (5) an ideal 2D hindered translator, (6) an ideal 2D hindered translator with lowest-order barriers, and (7) a simple ideal 2D hindered translator proposed in this work. The advantage of models 5–7 is that they can treat both mobile and localized adsorbates in a consistent way, whereas models 1–3 are only appropriate for localized adsorbates, and model 4 is only appropriate for a freely translating adsorbate. Furthermore, models 6 and 7 reduce the computational cost without the user having to calculate barrier heights for diffusion. An advantage of the simple ideal 2D hindered translator is that it has a physical high-temperature limit. We also propose a reference state for nonflat surfaces. Here, the user is encouraged to choose a reference state based on the appropriateness of the model and the practicality of the calculations.

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

Realizing Kagome Band Structure in Two-Dimensional Kagome Surface States of RV 6 Sn 6 (R = Gd, Ho)

Here, we report angle resolved photoemission experiments on a newly discovered family of kagome metals RV 6 Sn 6 (R = Gd, Ho). Intrinsic bulk states and surface states of the vanadium kagome layer are differentiated from those of other atomic sublattices by the real-space resolution of the measurements with a small beam spot. Characteristic Dirac cone, saddle point, and flat bands of the kagome lattice are observed. Our results establish the two-dimensional (2D) kagome surface states as a new platform to investigate the intrinsic kagome physics.

2-dimensional systems↗
DOE OSTI2021

Topological surface states on the nonpolar (110) and (111) surfaces of SmB 6

In order to clarify the controversial issue of the topological nature in a mixed-valent Kondo system, SmB 6 , we have explored the surface states on the nonpolar (110) surface of SmB 6 , employing both angle-resolved photoemission spectroscopy (ARPES) experiment and ab initio density-functional theory (DFT) band calculations. Based on ARPES spectroscopic fingerprints and the DFT surface band structures, we ascribe the observed spectral weights at $\bar{X}$ and $\bar{Y}$ on the (110) surface Brillouin zone to topological surface states (TSSs) of “topological insulator (TI)” nature and of “topological crystalline insulator (TCI)” nature, respectively. With varying the chemical potential, the double Dirac cones of the TCI nature exhibit a Lifshitz transition of Fermi surfaces with intriguing spin textures. Further, we have also examined the TSSs on the nearly nonpolar (111) surface of SmB 6 in connection with a recently reported ARPES result and proposed a way to probe the Dirac points that are buried in the bulk-projected bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2005

Analysis of Multiple Precipitation Products and Preliminary Assessment of Their Impact on Global Land Data Assimilation System (GLDAS) Land Surface States

Land surface models (LSMs) are computer programs, similar to weather and climate prediction models, which simulate the stocks and fluxes of water (including soil moisture, snow, evaporation, and runoff) and energy (including the temperature of and sensible heat released from the soil) after they arrive on the land surface as precipitation and sunlight. It is not currently possible to measure all of the variables of interest everywhere on Earth with sufficient accuracy and space-time resolution. Hence LSMs have been developed to integrate the available observations with our understanding of the physical processes involved, using powerful computers, in order to map these stocks and fluxes as they change in time. The maps are used to improve weather forecasts, support water resources and agricultural applications, and study the Earth's water cycle and climate variability. NASA's Global Land Data Assimilation System (GLDAS) project facilitates testing of several different LSMs with a variety of input datasets (e.g., precipitation, plant type). Precipitation is arguably the most important input to LSMs. Many precipitation datasets have been produced using satellite and rain gauge observations and weather forecast models. In this study, seven different global precipitation datasets were evaluated over the United States, where dense rain gauge networks contribute to reliable precipitation maps. We then used the seven datasets as inputs to GLDAS simulations, so that we could diagnose their impacts on output stocks and fluxes of water. In terms of totals, the Climate Prediction Center (CPC) Merged Analysis of Precipitation (CMAP) had the closest agreement with the US rain gauge dataset for all seasons except winter. The CMAP precipitation was also the most closely correlated in time with the rain gauge data during spring, fall, and winter, while the satellitebased estimates performed best in summer. The GLDAS simulations revealed that modeled soil moisture is highly sensitive to precipitation, with differences in spring and summer as large as 45% depending on the choice of precipitation input.

Gottschalck, Jon↗
DOE OSTI2026

Defect-induced displacement of topological surface state in quantum magnet MnBi2Te4

The topological magnet MnBi2⁢Te4 (MBT), with gapped topological surface state, is an attractive platform for realizing quantum anomalous Hall and axion insulator states. However, the experimentally observed surface state gaps fail to meet theoretical predictions, although the exact mechanism behind the gap suppression has been debated. Recent theoretical studies suggest that intrinsic antisite defects push the topological surface state away from the MBT surface, closing its gap and making it less accessible to scanning probe experiments. Here, we report on the local effect of defects on the MBT surface states and demonstrate that high defect concentrations lead to a displacement of the surface states well into the MBT crystal, validating the theorized mechanism. The local and global influence of antisite defects on the topological surface states are studied with samples of varying defect densities by combining scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory. Our findings identify a combination of increased defect density and reduced defect spacing as the primary factors underlying the displacement of the surface states and suppression of surface gap, guiding further development of topological quantum materials.

Lupke, Felix [Carnegie Mellon University (CMU)]↗
DOE OSTI2024

Topological surface states of semimetal TaSb 2

Topological surface states, protected by the global symmetry of the materials, are the keys to understanding various novel electrical, magnetic, and optical properties. TaSb 2 is a newly discovered topological material with unique transport phenomena, including negative magnetoresistance and resistivity plateau, whose microscopic understanding is yet to be reached. In this study, we investigate the electronic band structure of TaSb 2 using angle-resolved photoemission spectroscopy and density functional theory. Our analyses reveal distinct bulk and surface states in TaSb 2 , providing direct evidence of its topological nature. Notably, surface states predominate the electronic contribution near the Fermi level, while bulk bands are mostly located at higher binding energies. Our study underlines the importance of systematic investigations into the electronic structures of topological materials, offering insights into their fundamental properties and potential applications in future technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of surface disorder on the chiral surface states of a three-dimensional quantum Hall system

We investigate the effect of surface disorder on the chiral surface states of a three-dimensional quantum Hall system. Utilizing a transfer-matrix method, we find that the localization length of the surface state along the magnetic field decreases with the surface disorder strength in the weak disorder regime but increases anomalously in the strong disorder regime. In the strong disorder regime, the surface states mainly locate at the first inward layer to avoid the strong disorder in the outmost layer. The anomalous increase of the localization length can be explained by an effective model, which maps the strong disorder on the surface layer to the weak disorder on the first inward layer. Our work demonstrates that surface disorder can be an effective way to control the transport behavior of the surface states along the magnetic field. We also investigate the effect of surface disorder on the full distribution of conductances P(g) of the surface states in the quasi-one-dimensional (1D) regime for various surface disorder strengths. In particular, we find that P(g) is Gaussian in the quasi-1D metal regime and log-normal in the quasi-1D insulator regime. In the crossover regime, P(g) exhibits highly nontrivial forms, whose shapes coincide with the results obtained from the Dorokhov-Mello-Pereyra-Kumar equation of a weakly disordered quasi-1D wire in the absence of time-reversal symmetry. Our results suggest that P(g) is fully determined by the average conductance, independent of the details of the system, in agreement with the single-parameter scaling hypothesis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Chiral Topological Surface States on a Finite Square Photonic Crystal Bounded by Air

Chiral, topologically protected, photonic surface states can be found at the boundary between gyrotropic photonic crystals where a changing magnetic field induces different topology across the interface. Typically, photonic crystals with either a suitable band structure on both sides of the interface to provide a band gap and evanescent decay of the surface states away from the interface, or an outer layer with engineered material properties is required. In this paper, we show the emergence of topological, unidirectional surface states at the termination of finite gyrotropic photonic crystals with a simple square lattice and C 4 rotational symmetry bounded by a vacuum, eliminating the need for an outside layer to enable chiral surface modes. Here, we start from an infinite, time-reversal-symmetry-breaking photonic crystal with a band gap associated with bands with nonzero Chern numbers, different from all-zero Chern numbers in air. We then modify the photonic crystal to move this band gap below the light line, while maintaining the Chern-number discontinuities. Band-structure calculations for a supercell approximating a photonic crystal finite in the direction normal to the surface demonstrate the existence, dispersion, and chirality of the surface mode. Extensive direct scattering calculations for a point source and spatial Fourier analysis further reveal a unidirectional free-space topological surface state, which propagates counterclockwise around the surface of a finite photonic crystal, providing a nearly foolproof way to cross-check the surface-mode band structure unaffected by backscattering from local defects. Additionally, scattering simulations allow an independent characterization of the state dispersion and unveil the robustness of the topological plasmonic mode propagation around the 90° bends of the structure, being due to only radiation leakage. In contrast to buried topological surface states, the observed surface modes at the photonic crystal–air interface have the advantage of being accessible to the outside world, allowing one to take advantage of the defect-tolerant backscattering-free surface modes to engineer emission from photonic crystal surfaces into arbitrary free-space beam shapes and directions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Exchange-Driven Intermixing of Bulk and Topological Surface States by Chiral Excitons in Bi 2 Se 3

Topological surface states (TSS) in the prototypical topological insulator (TI) Bi 2 Se 3 are frequently characterized using optical probes, but electron-hole interactions and their effect on surface localization and optical response of the TSS remain unexplored. Here, we use ab initio calculations to understand excitonic effects in the bulk and surface of Bi 2 Se 3 . We identify multiple series of chiral excitons that exhibit both bulk and TSS character, due to exchange-driven mixing. Further, our results address fundamental questions about the degree to which electron-hole interactions can relax the topological protection of surface states and dipole selection rules for circularly polarized light in TIs by elucidating the complex intermixture of bulk and surface states excited in optical measurements and their coupling to light.

42 ENGINEERING↗
DOE OSTI2025

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn 4 in Alkaline HER

Semimetal PtSn 4 has been experimentally demonstrated as a promising topological electrocatalyst for the hydrogen evolution reaction (HER) under both acidic and alkaline conditions. While two possible mechanisms have been proposed to explain its activity, the role of its surface states in HER remains unclear. It is indeed in question how the surface states of this alloy evolve as HER proceeds. In this study, we investigate the surface termination that sustains conducting surface states on PtSn 4 , and we track their evolution during HER catalysis. We show that a reconstructed surface with a Sn-poor termination reproduces the scanning tunneling microscopy pattern observed in experiments and sustains a conducting surface. Through phase diagram and geometric structure analysis, we outline the HER profile following the Volmer–Heyrovsky mechanism. As hydrogen atoms adsorb onto the surface, the structure undergoes further reconstruction to an equilibrium phase with a coverage of two hydrides per unit cell. Meanwhile, the surface electronic bands evolve in response to interactions with the adsorbed hydrogen atoms. A hybridization diagram is further proposed for understanding the surface state evolution based on wave function and chemical bonding analyses. While the Pt atoms serve as conventional sites for hydrogen binding, the surface states of PtSn 4 are essential for stabilizing the hydrogen antibonding states via in-phase electronic interactions with the Sn components. This stabilization results in frontier surface bands that are responsible for driving the HER catalysis. Here, our findings provide a detailed description for the direct involvement of surface states on PtSn4 when employed as a catalyst for HER.

catalysts↗
DOE OSTI2020

Experimental observation of drumhead surface states in SrAs 3

The topological nodal-line semimetal (TNS) is a unique class of material with a one dimensional line node accompanied by a nearly dispersionless two-dimensional sur- face state. However, a direct observation of the so called drumhead surface state within current nodal-line materials is still elusive. Here, using high-resolution angle- resolved photoemission spectroscopy (ARPES) along with first-principles calculations, we report the observation of a topological nodal-loop (TNL) in SrAs 3 , whereas CaAs 3 exhibits topologically trivial state. Our data reveal that surface projections of the bulk nodal-points are connected by clear drumhead surface states in SrAs 3 . Furthermore, our magneto-transport and magnetization data clearly suggest the presence (absence) of surface state in SrAs 3 (CaAs 3 ). Notably, the observed topological states in RAs 3 (R = Ca, Sr) are well separated from other bands in the vicinity of the Fermi level. RAs 3 , thus, offers a unique opportunity to realize an archetype nodal-loop semimetal and establish a platform for gaining a deeper understanding of the quantum phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Anisotropic surface state in a topological semimetal candidate Ta 3 SiTe 6

Using high-resolution angle-resolved photoemission spectroscopy, we studied the surface state of Ta 3 SiTe 6 , a candidate of topological semimetal protected by nonsymmorphic symmetry. Through photon-energy dependent measurements, the surface state near the Fermi level was detected. By determining the band dispersions, we found that the surface state is topological trivial. Around the surface Brillouin zone center, the surface bands disperse linear-like, forming a band crossing (zero energy gap) point at about 0.2 eV below the Fermi level. In Ta 3 SiTe 6 's rectangular surface Brillouin zone, the surface bands only cross the Fermi level along one axis, forming two hole-like Fermi pockets near surface Brillouin zone boundaries. Although the observed surface state is not topological, we proposed that its anisotropic Fermi surface topography could be potentially useful for future applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗