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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Ion Engine Grid Gap Measurements

A simple technique for measuring the grid gap of an ion engine s ion optics during startup and steady-state operation was demonstrated with beam extraction. The grid gap at the center of the ion optics assembly was measured with a long distance microscope that was focused onto an alumina pin that protruded through the center accelerator grid aperture and was mechanically attached to the screen grid. This measurement technique was successfully applied to a 30 cm titanium ion optics assembly mounted onto an NSTAR engineering model ion engine. The grid gap and each grid s movement during startup from room temperature to both full and low power were measured. The grid gaps with and without beam extraction were found to be significantly different. The grid gaps at the ion optics center were both significantly smaller than the cold grid gap and different at the two power levels examined. To avoid issues associated with a small grid gap during thruster startup with titanium ion optics, a simple method was to operate the thruster initially without beam extraction to heat the ion optics. Another possible method is to apply high voltage to the grids prior to igniting the discharge because power deposition to the grids from the plasma is lower with beam extraction than without. Further testing would be required to confirm this approach.

Soulas, Gerge C.↗
NASA NTRS2007

Orbiter Gap Filler Bending Model for Re-entry

Pressure loads on a protruding gap filler during an Orbiter reentry are investigated to evaluate the likelihood of extraction due to pressure loads, and to ascertain how much bending will be induced by re-entry pressure loads. Oblique shock wave theory is utilized to develop a representation of the pressure loads induced on a gap filler for the ISSHVFW trajectory, representative of a heavy weight ISS return. A free body diagram is utilized to react the forces induced by the pressure forces. Preliminary results developed using these methods demonstrate that pressure loads, alone, are not likely causes of gap filler extraction during reentry. Assessment of the amount a gap filler will bend over is presented. Implications of gap filler bending during re-entry include possible mitigation of early boundary layer transition concerns, uncertainty in ground based measurement of protruding gap fillers from historical Orbiter flight history, and uncertainty in the use of Orbiter gap fillers for boundary layer prediction calibration. Authors will be added to the author list as appropriate.

Campbell, Charles H.↗
NASA NTRS2008

Directed Growth of Carbon Nanotubes Across Gaps

An experiment has shown that when single-walled carbon nanotubes (SWNTs) are grown by chemical vapor deposition in the presence of an electric field of suitable strength, the nanotubes become aligned along the electric field. In an important class of contemplated applications, one would exploit this finding in fabricating nanotube transistors; one would grow SWNTs across gaps between electrodes that would serve, subsequently, as source and drain contacts during operation of the transistors. In preparation for the experiment, a multilayer catalyst comprising a 20-nmthick underlayer of iridium (platinum group), a 1-nm-thick middle layer of iron, and a 0.2-nm-thick outer layer of molybdenum was ion-beam sputtered onto a quartz substrate. A 25 micrometers-diameter iron wire was used as a shadow mask during the sputtering to create a 25 micrometers gap in the catalyst. Then electrical leads were connected to the catalyst areas separated by the gap so that these catalyst areas would also serve as electrodes. The substrate as thus prepared was placed in a growth chamber that consisted of a quartz tube of 1-in. (2.54-cm) diameter enclosed in a furnace. SWNTs of acceptably high quantity and quality were grown in 10 minutes with methane at atmospheric pressure flowing through the chamber at a rate of 1,000 standard cubic centimeters per minute at a temperature of 900 C. To prevent oxidation of the SWNTs, the chamber was purged with 99.999-percent pure argon before and after growth, and the chamber was cooled to less than 300 C before opening it to the atmosphere after growth. When no voltage was applied across the gap, the SWNTs grew in random directions extending out from the edges of the catalyst at the gap. When a potential of 10 V was applied between the catalyst/electrode areas to create an electric field across the gap, the SWNTs grew across the gap, as shown in the figure.

Delzeit, Lance↗
NASA NTRSDate not supplied

Slat Noise Control Using a Slat Gap Filler

The leading edge slat of a high-lift system is one of the main noise contributors on many commercial aircraft during approach. This paper continues our previous studies on the gap filler for passive noise control on the 30P30N high-lift airfoil. An improved implementation of the gap filler was applied to minimize the effects of flow leakage encountered in the previous work, which resulted in spurious noise content in the far-field acoustic spectra. To evaluate the effect of passive flow control on the acoustics generated by the unsteady flow field, anechoic wind tunnel experiments are conducted on the two-dimensional, three-element high-lift airfoil with a gap filler mounted to the slat. The slat geometry modification associated with the gap filler alters the flow field in the cove region that dominates the generation of the acoustic field. A single angle of attack (훼푘=8◦) and three flow speeds corresponding to Reynolds numbersof푅푒푐=1.2푒6,1.5푒6, and1.71푒6are selected as the test conditions. Steady surface pressure measurements are conducted to assess the effect of the treatments on the overall lift. Acoustic array measurements are used to evaluate the influence of the gap filler on the radiated noise. Delay and Sum beamforming is applied to locate the noise sources on the model and to provide the integrated spectra. The gap filler is found to eliminate the narrowband peaks in the acoustic spectra and, also, to yield a 10 dB reduction in the broadband noise in comparison with the baseline case. Time-resolved Particle Image Velocimetry results show that the flow features are significantly altered with the presence of the gap filler, which leads to a more stable slat cove shear layer and, thus, to weaker pressure and velocity fluctuations.

Yang Zhang↗
NASA NTRSDate not supplied

Capability Gaps Assessment and Identification of Critical Technology Elements for Mars Transit Habitat

The Habitation Systems Development Office (HP40) at NASA Marshall Space Flight Center supports systems engineering, integration, and project management for next generation space habitats. For in space operations and eventual transport of humans to Mars, NASA will rely on a Mars Transit Habitat (TH). The TH will be designed for an up to 1,200-day Mars mission and will carry all food and supplies needed to support four crew for this duration. In the current concept of operations, Mars TH transfers to near rectilinear halo orbit (NRHO) following launch and docks at Gateway as a visiting vehicle. While there, the TH will complete system shakedown testing and a series of analog missions which will grow from 3 to 6+ months in duration TH also augments Gateway’s habitation capabilities beyond 60-days. Proposed Gateway-TH missions will far exceed the longest duration cislunar human missions to date. These shakedown missions will also be the first operational readiness tests of Mars TH’s long-duration deep space systems, and of the split crew (two crew on the surface, two crew in space) operations that are vital to the approach for the first human Mars mission. Once shakedown missions are complete, Mars TH departs Gateway to aggregate with the Mars propulsion system in NRHO before onboarding the crew and final supplies in Earth orbit via a co-manifested Orion-logistics module. Orion and the LM return to Earth prior to the now aggregated Deep Space Transport vehicle’s journey to Mars. Development of the Mars TH requires significant technology development and maturation. Each year the agency performs a capability gaps assessment, where gaps developed by subject matter experts (SMEs) in various engineering/science disciplines are linked to architectural elements in formulation and prioritized. A gap captures the difference between the current state-of-the-art and the maturity of the capability that is needed to enable or enhance a mission as it is currently envisioned in the government reference architecture. HP40 conducted a gap analysis for Mars TH which will be summarized in this poster. Gaps classified as enabling (which means the mission cannot achieve success without gap closure) were subsequently used to identify critical technology elements (CTEs) for Mars TH. This identification of CTEs was also informed by an examination of the product breakdown structure for Mars TH and focused conversations with SMEs in specific technology areas. CTEs identified for Mars TH to date include the following (note this is not a comprehensive list – CTEs listed represent those in MSFC’s capability areas): inflatable softgoods for habitation; enhanced CO2 recovery; life support systems with greater levels of reliability and maintainability; autonomous guidance, navigation, command and control; and radiators for the Mars TH application. The habitation systems development team is currently delving deeper into each CTE to assess technology approaches being pursued, their maturity, and the degree of difficulty in maturation to meet projected Mars TH timelines. This poster will summarize work to date on the identification of enabling capability gaps linked to Mars TH and provide insight into the associated CTEs and technology maturation efforts.

technology development↗
DOE OSTI2021

Cosmic antihelium-3 nuclei sensitivity of the GAPS experiment

The General Antiparticle Spectrometer (GAPS) is an Antarctic balloon experiment designed for low-energy (0.1-0.3 GeV/n) cosmic antinuclei as signatures of dark matter annihilation or decay. GAPS is optimized to detect low-energy antideuterons, as well as to provide unprecedented sensitivity to low-energy antiprotons and antihelium nuclei. The novel GAPS antiparticle detection technique, based on the formation, decay, and annihilation of exotic atoms, provides greater identification power for these low-energy antinuclei than previous magnetic spectrometer experiments. This work reports the sensitivity of GAPS to detect antihelium-3 nuclei, based on full instrument simulation, event reconstruction, and realistic atmospheric influence simulations. The report of antihelium nuclei candidate events by AMS-02 has generated considerable interest in antihelium nuclei as probes of dark matter and other beyond the Standard Model theories. GAPS is in a unique position to detect or set upper limits on the cosmic antihelium nuclei flux in an energy range that is essentially free of astrophysical background. In three 35-day long-duration balloon flights, GAPS will be sensitive to an antihelium flux on the level of $1.3^{+4.5}_{-1.2} $ ∙ 10 -6 m -2 sr -1 s -1 (GeV/n) -1 (95% confidence level) in the energy range of 0.11-0.3 GeV/n, opening a new window on rare cosmic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Development of thin-gap GEM- μ RWELL hybrid detectors

Micro Pattern Gaseous Detectors (MPGDs) are used for tracking in High Energy Physics and Nuclear Physics because of their large area, excellent spatial resolution capabilities and low cost. However, for high energy charged particles impacting at a large angle with respect to the axis perpendicular to detector plane, the spatial resolution degrades significantly because of the long trail of ionization charges produced in clusters all along the track in the drift region of the detector. The long ionization charge trail results in registering hits from large number of strips in the readout plane which makes it challenging to precisely reconstruct the particle’s position using simple center of gravity algorithm. As a result, the larger the drift gap, the more severe the deterioration of spatial resolution for inclined tracks. For the same reason, the position resolution is also severely degraded in a large magnetic field, where the Lorentz E x B effect causes the ionization charges to follow a curved and longer path in the detector gas volume. In this paper, we report on the development of thin-gap MPGDs as a way to maintain excellent spatial resolution capabilities of MPGD detectors over a wide angular range of incoming particles. In a thin-gap MPGD, the thickness of the gas volume in the drift region is reduced from typically 3 mm to 1 mm or less. We present preliminary test beam results demonstrating the improvement in spatial resolution from 400 m with a standard 3 mm gap μ RWELL prototype to ~140 μ m with a double amplification GEM- μ RWELL thin-gap hybrid detector. Here, we also discuss the impact of a thin-gap drift volume on other aspects of the performance of MPGD technologies such as the efficiency and detector stability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Enhanced power density in zero-vacuum-gap thermophotovoltaic devices

Thermophotovoltaic (TPV) devices, which convert infrared thermal radiation from a hot emitter into electricity, hold great promise for applications in energy storage and waste heat recovery. While recent advancements have developed TPV devices with high efficiency, much less attention has been focused on improving the power density. Current TPV methods face challenges in significantly boosting the power density using emitters at very high temperatures (>2000 °C) or using complex, costly architectures such as near-field TPV. Here, we present the first experimental demonstration of a novel far-field TPV concept called “zero-vacuum-gap TPV” that eliminates the vacuum or gas-filled gap in conventional designs. By incorporating a high-index, infrared-transparent, and thermally insulating fused quartz spacer, we achieved a two-fold increase in power density compared to the far-field counterpart under identical conditions. Notably, in our experiment, the zero-vacuum-gap far-field design transforms a less-optimized, low-power-density far-field device into one with one of the highest power densities reported at moderate temperatures (700–1100 °C). Moreover, our measurements using a graphite emitter surpass the blackbody limit for gap-integrated far-field devices and match the performance of near-field TPV devices with an ultrathin 200-nm gap. Our findings suggest that zero-vacuum-gap TPV offers potential for cost-effective, scalable manufacturing using current technologies. Additionally, our modelling predicts that further power enhancements over one order of magnitude are possible with other spacer materials.

14 SOLAR ENERGY↗
DOE OSTI2022

Magic Gap Ratio for Optimally Robust Fermionic Condensation and Its Implications for High- $T_c$ Superconductivity

Bardeen-Schrieffer-Cooper (BCS) and Bose-Einstein condensation (BEC) occur at opposite limits of a continuum of pairing interaction strength between fermions. A crossover between these limits is readily observed in a cold atomic Fermi gas. Whether it occurs in other systems such as the high temperature superconducting cuprates has remained an open question. We uncover here unambiguous evidence for a BCS-BEC crossover in the cuprates by identifying a universal magic gap ratio 2Δ/k B T c ≈ 6.5 (where Δ is the pairing gap and T c is the transition temperature) at which paired fermion condensates become optimally robust. At this gap ratio, corresponding to the unitary point in a cold atomic Fermi gas, the measured condensate fraction N0 and the height of the jump δγ(T c ) in the coefficient γ of the fermionic specific heat at T c are strongly peaked. In the cuprates, δγ(T c ) is peaked at this gap ratio when Δ corresponds to the antinodal spectroscopic gap, thus reinforcing its interpretation as the pairing gap. We find the peak in δγ(T c ) also to coincide with a normal state maximum in γ, which is indicative of a pairing fluctuation pseudogap above T c .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Utilizing Gaps and Key Performance Parameters to Inform NASA Environmental Control and Life Support Capability Technology Decisions

Human spaceflight is a complex endeavor requiring multiple capabilities for transportation, crew health, scientific goals, and safe return to Earth. The difference between spaceflight proven capabilities and those needed for future exploration architectures is defined as a capability gap. Capability gaps are not technology specific. Each capability gap may be closed with a wide array of technologies that have unique benefits and challenges. Determining what a capability’s relevant and distinguishing key performance parameters (KPPs) are for a mission is critical. Mass, power, and volume are always constrained and important, but defining these in a way normalized by performance is very important. KPP definition for reliability, dormancy, and integration needs are hard to define but critical. Outside of technical considerations, the programmatic factors of the estimated time to develop the technology vs when a mission element is also a strong consideration in which technologies should be pursued. The Environmental Control and Life Support (ECLSS) capability areas include: life support, environmental monitoring, fire safety, and logistics. These capability areas are decomposed to high level gaps. While KPPs should be technology agnostic, they can be used to both compare technologies and measure progress of technology development over time. KPPs help define when the gap is closed, and the core mission objectives can be accomplished. Proposed technology improvements to enhance a capability should balance improved KPPs and against investments in other capabilities that are not yet closed. A selection of ECLSS gaps and KPPs and their formulation, current state, and how they inform capability roadmap planning are discussed.

Life Support↗
NASA NTRSDate not supplied

Utilizing Gaps and Performance Measures to Inform NASA Environmental Control and Life Support Systems and Human Health and Performance Capability Technology Decisions

Human spaceflight is a complex endeavor requiring multiple capabilities for transportation, crew health, scientific goals, and safe return to Earth. The difference between spaceflight proven capabilities and those needed for future exploration architectures is defined as a capability gap. Capability gaps are not technology specific. Each capability gap may be closed with a wide array of technologies that have unique benefits and challenges. Determining what a capability’s relevant and distinguishing key performance parameters (KPPs) are for a mission is critical. Mass, power, and volume are always constrained and important, but defining these in a way normalized by performance is very important. KPP definition for reliability, dormancy, and integration needs are hard to define but critical. Outside of technical considerations, the programmatic factors of the estimated time to develop the technology and how the technology validation objectives are matured are strong considerations in which technologies should be pursued and how they should leverage earlier mission elements. The Environmental Control and Life Support (ECLSS) and Crew Health and Performance (CHP) capability areas are decomposed to high level gaps. While KPPs should be technology agnostic, they can be used to both compare technologies and measure progress of technology development over time. KPPs help define when the gap is closed, and the core mission objectives can be accomplished. Proposed technology improvements to enhance a capability should balance improved KPPs and against investments in other capabilities that are not yet closed. A selection of gaps, KPPs, and validation objectives and their formulation, current state, and how they inform capability roadmap planning are discussed.

Life Support↗
NASA NTRSDate not supplied

Utilizing Gaps and Performance Measures to Inform NASA Environmental Control and Life Support Systems and Crew Health and Performance Technology Decisions

Human spaceflight is a complex endeavor requiring multiple capabilities for transportation, crew health, scientific goals, and safe return to Earth. The difference between spaceflight proven capabilities and those needed for future exploration architectures is defined as a capability gap. Capability gaps are not technology specific. Each capability gap may be closed with a wide array of technologies that have unique benefits and challenges. Determining what a capability’s relevant and distinguishing key performance parameters (KPPs) are for a mission is critical. Mass, power, and volume are always constrained and important, but defining these in a way normalized by performance is very important. KPP definition for reliability, dormancy, and integration needs are hard to define but critical. Outside of technical considerations, the programmatic factors of the estimated time to develop the technology and how the technology validation objectives are matured are strong considerations in which technologies should be pursued and how they should leverage earlier mission elements. The Environmental Control and Life Support (ECLSS) and Crew Health and Performance (CHP) capability areas are decomposed to high level gaps. While KPPs should be technology agnostic, they can be used to both compare technologies and measure progress of technology development over time. KPPs help define when the gap is closed, and the core mission objectives can be accomplished. Proposed technology improvements to enhance a capability should balance improved KPPs and against investments in other capabilities that are not yet closed. A selection of gaps, KPPs, and validation objectives and their formulation, current state, and how they inform capability roadmap planning are discussed.

Life Support↗
DOE OSTI2025

Filling the Gaps: A Bayesian Mixture Model for Imputing Missing Soil Water Content Data

ABSTRACT Soil water content (SWC) data are central to evaluating how soil moisture varies over time and space and influences critical plant and ecosystem functions, especially in water‐limited drylands. However, sensors that record SWC at high frequencies often malfunction, leading to incomplete timeseries and limiting our understanding of dryland ecosystem dynamics. We developed an analytical approach to impute missing SWC data, which we tested at six eddy flux tower sites along an elevation gradient in the southwestern United States. We impute missing data as a mixture of linearly interpolated SWC between the observed endpoints of a missing data gap and SWC simulated by an ecosystem water balance model (SOILWAT2). Within a Bayesian framework, we allowed the relative utility (mixture weight) of each component (linearly interpolated vs. SOILWAT2) to vary by depth, site and gap characteristics. We explored “fixed” weights versus “dynamic” weights that vary as a function of cumulative precipitation, average temperature, and time since the start of the gap. Both models estimated missing SWC data well ( R 2 = 0.70–0.88 vs. 0.75–0.91 for fixed vs. dynamic weights, respectively), but the utility of linearly interpolated versus SOILWAT2 values depended on site and depth. SOILWAT2 was more useful for more arid sites, shallower depths, longer and warmer gaps and gaps that received greater precipitation. Overall, the mixture model reliably gap‐fills SWC, while lending insight into processes governing SWC dynamics. This approach to impute missing data could be adapted to accommodate more than two mixture components and other types of environmental timeseries.

Ogle, Kiona [School of Informatics, Computing, and↗
DOE OSTI2023

Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S 1– x Se x ) 3

Recently, bournonite (CuPbSbS 3 ) has been identified as a potential ferroelectric photovoltaic (PV) material with a 1.3 eV band gap, which falls in an appropriate range for single junction PV devices. Progress in applying bournonite has yielded several studies reporting successful thin-film processing, the most recent of which demonstrated a 2.65% power conversion efficiency for a bournonite-based PV device. In an effort to explore bournonite band gap engineering for PV and other prospective applications (e.g., thermoelectric, spintronic), we here consider the solid-state synthesis of selenium-alloyed bournonite, CuPbSb(S 1-x Se x ) 3 , across the full range of x (0.0 ≤ x ≤ 1.0), and report phase purity for 0.0 ≤ x ≤ 0.5. We characterize the crystal structure and band gap of the samples using X-ray diffraction and diffuse reflectance spectroscopy, determining a band gap decrease for single-phase samples from 1.25 eV at x = 0.0 to 1.06 eV at x = 0.5. Formation energies determined using dispersion corrected hybrid density functional theory (DFT) support experimental findings and are consistent with the stability (instability) of the x = 0.5 (x = 1.0) structure relative to starting materials. The computed band structures show a decreasing trend in the band gap with increasing x, again consistent with experiment, with the states at the conduction (valence) band minima (maxima) being principally derived from Pb (S/Se) states. Spin texture analysis and detailed comparison of spin splitting parameters show that Se-alloying modifies the band gap while maintaining Rashba spin splitting character within the electronic structure. Rashba splitting is most pronounced for the conduction band minimum along the Γ-X path in the Brillouin zone. Energy separation between spin states is maintained at ΔE~0.2 eV for the various Se contents, with σz as the spin direction. Furthermore, a smaller spin splitting occurs along Γ-Z (decreasing value with increasing x), with σ x as the spin direction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Design optimization of gap distance for the capillary limitation of a heat pipe with annular-type wick structure

In this study, an experimental investigation was conducted on the rising height and contact angle of fluid in an annular wick-type heat pipe. The annular wick-type heat pipe was characterized by a small gap between the wick structure and tube wall, which compensated for the pressure drop along the porous media and created additional capillary force. To describe and model the advantage of this gap, the rising of a wetting liquid in the gap between a vertical solid plate and a mesh (with a small angle between them) was experimentally measured and analyzed. An additional experiment was performed to investigate the effect of curvature on the capillary rise using tubes and meshes of varying radii. Resultantly, we confirmed that the linear combination of the contact angles of the solid plate and mesh could be applied to calculate the rising height from the Laplace–Young equation. Furthermore, the effect of curvature on the rising height of the liquid was negligible. These results were extended to the investigation of finding the optimal gap distance for the annular wick-type heat pipe by referring to previous studies. We observed that a gap distance of 1.27 mm provided the largest permeability (K) over the effective pore radius (r eff ) value for a heat pipe with ethanol, which in turn resulted in the highest capillary limitation. For a sodium heat pipe, a gap distance of 0.84 mm resulted in the highest capillary limitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Role of effective mass and long-range interactions in the band-gap renormalization of photoexcited semiconductors

Understanding how to control changes in the electronic structure and related dynamical renormalizations by external driving fields is the key for understanding ultrafast spectroscopy and applications in electronics. Here, we focus on the band gap's modulation by external electric fields and uncover the effect of band dispersion on the gap renormalization. We employ the Green's function formalism using the real-time Dyson expansion to account for dynamical correlations induced by photodoping. The many-body formalism captures the dynamics of systems with long-range interactions, carrier mobility, and variable electron and hole effective mass. We also demonstrate that mean-field simulations based on the Hartree-Fock Hamiltonian, which lacks dynamical correlations, yields a qualitatively incorrect picture of band-gap renormalization. We find the trend that increasing effective mass, thus decreasing mobility, leads to as much as a 6% enhancement in band-gap renormalization. Further, the renormalization is strongly dependent on the degree of photodoping. As the screening induced by free electrons and holes effectively reduces any long-range and interband interactions for highly excited systems, we show that there is a specific turnover point with a minimal band gap. Here, we further demonstrate that the optical gap renormalization follows the same trend though its magnitude is altered by the Moss-Burstein effect.

Approximation methods for many-body systems↗
DOE OSTI2024

Topological phase transition without single particle gap closing in strongly correlated systems

Here, in this study, we show two models where changing topology does not necessarily close the bulk insulating charge gap as demanded in the standard noninteracting picture. From extensive determinantal and dynamical cluster quantum Monte Carlo simulations of the half-filled and quarter-filled Kane-Mele-Hubbard model, we show that, for sufficiently strong interactions at either half- or quarter-filling, a transition between topological and trivial insulators occurs without the closing of a charge gap. To shed light on this behavior, we illustrate that an exactly solvable model reveals that while the single-particle gap remains, the many-body gap does, in fact, close. These two gaps are the same in the noninteracting system but depart from each other as the interaction turns on. We purport that for interacting systems, the proper probe of topological phase transitions is the closing of the many-body rather than the single-particle gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Band-gap reduction and band alignments of dilute bismide III–V alloys

Adding a few atomic percent of Bi to III–V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting Δ SO at the top of the valence band (Γ 8⁢𝑣 −Γ 7⁢𝑣 ) and a large reduction in the band gap, creating unique opportunities in semiconductor device applications. Quantifying these changes is key to the design and simulation of electronic and optoelectronic devices. Using hybrid functional calculations, we predict the band gap of III–Vs (III = Al, Ga, In and V = As, Sb) with low concentrations of Bi (3.125% and 6.25%), the effects of adding Bi on the valence- and conduction-band edges, and the band offset between these dilute alloys and their III–V parent compounds. As expected, adding Bi raises the valence-band maximum (VBM). However, contrary to previous assumptions, the conduction-band minimum (CBM) is also significantly lowered, and both effects contribute to the sizable band-gap reduction. Changes in band gap and Δ SO are notably larger in the arsenides than in the antimonides. In conclusion, we also predict cases of band-gap inversion (Γ 6⁢𝑐 below Γ 8⁢𝑣 ), and Δ SO larger than the band gap, which are key parameters for designing topological materials and for minimizing losses due to Auger recombination in infrared lasers.

Saboor, Abdul [Univ. of Delaware, Newark, DE (Unit↗