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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Shifting Defect Self-Regulation via Disordered Vacancies in Hollow Tin Perovskites

Tin(II)-based hybrid halide perovskites typically suffer from severe self-doping behavior as a result of facile oxidation of Sn(II) to Sn(IV), leading to high carrier densities (holes) and metallic-like conductivities that limit their applications. In this contribution, we describe how substituting the large ethylenediammonium cation for methylammonium in the intentionally defective “hollow” perovskite family, MA 1−x en x Sn 1−0.7x I 3−0.4x (MA = methylammonium, en = ethylenediammonium), where 0 ≤ x ≤ 0.38, effectively minimizes the intrinsic self-doping behavior. The use of a solvent-free, mechanochemical synthesis route further circumvents oxidative side reactions typical in solution processing, enabling more precise control and understanding of both composition and defect chemistry. Dark and time-resolved microwave conductivity measurements of these materials as a function of “x” reveal two regimes of conductivity suppression: at low x incorporation (x ≤ 0.15), the carrier density decreases by an order of magnitude via defect-mediated charge compensation, while higher substitution (0.15 < x ≤ 0.38) greatly reduces the carrier mobility. At these lower substitution levels, the observations suggest that intrinsic equilibrium tin vacancies are compensated instead by ionic defects in lieu of mobile holes. For the higher substitution levels, the less mobile carriers exhibit long recombination lifetimes, consistent with polaron-mediated transport. These findings establish a strategy for relatively low iodine chemical potential synthesis and defect-driven control of the carrier concentration in tin halide perovskites, advancing the rational discovery of dopable hybrid semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Gate-tunable modulation of the optical properties of multilayer graphene by the reversible intercalation of ionic liquid anions

We demonstrate a substantial modulation of the optical properties of multilayer graphene (~100 layers) using a simple device consisting of a multilayer graphene/polymer electrolyte membrane/gold film stack. Applying a voltage of 3–4 V drives the intercalation of anion [TFSI] - [ion liquid diethylmethyl(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide [DEME][TFSI]] resulting in the reversible modulation of the properties of this optically dense material. Upon intercalation, we observe an abrupt shift of 35 cm -1 in the G band Raman mode, an abrupt increase in FTIR reflectance over the wavelength range from 1.67 to 5 $μ$m (2000–6000 cm -1 ), and an abrupt increase in luminescent background observed in the Raman spectra of graphene. Furthermore, all of these abrupt changes in the optical properties of this material arise from the intercalation of the TFSI - ion and the associated change in the free carrier density (Δ$n$ = 10 20 cm -3 ). Suppression of the 2D band Raman mode observed around 3 V corresponds to Pauli blocking of the double resonance Raman process and indicates a modulation of the Fermi energy of Δ$E$ F = 1.1 eV.

42 ENGINEERING↗
DOE OSTI2021

Comprehensive defect suppression in perovskite nanocrystals for high-efficiency light-emitting diodes

Electroluminescence efficiencies of metal halide perovskite nanocrystals (PNCs) are limited by a lack of material strategies that can both suppress the formation of defects and enhance the charge carrier confinement. Here we report a one-dopant alloying strategy that generates smaller, monodisperse colloidal particles (confining electrons and holes, and boosting radiative recombination) with fewer surface defects (reducing non-radiative recombination). Doping of guanidinium into formamidinium lead bromide PNCs yields limited bulk solubility while creating an entropy-stabilized phase in the PNCs and leading to smaller PNCs with more carrier confinement. Further, the extra guanidinium segregates to the surface and stabilizes the undercoordinated sites. Furthermore, a surface-stabilizing 1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene was applied as a bromide vacancy healing agent. The result is highly efficient PNC-based light-emitting diodes that have current efficiency of 108 cd A –1 (external quantum efficiency of 23.4%), which rises to 205 cd A –1 (external quantum efficiency of 45.5%) with a hemispherical lens.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Identifying Suitable Front Contacts for High‐Efficiency Cd(Se,Te) Solar Cells on Space‐Qualified Cover Glass

Deployment of photovoltaics in space requires devices that combine high-efficiency, low areal mass, and resilience to harsh environments. Historically, high-efficiency multijunction III–V materials have dominated space power systems; however, their high cost and limited manufacturing throughput motivate the exploration of scalable alternatives. While CdTe-based thin-film photovoltaics offer an attractive option, their performance on non-conventional substrates can suffer from front contact instability under higher-temperature processing. Here, the role of front contact chemistry in limiting cell performance is investigated using CdTe-based devices fabricated on 150 μm thick Ceria-doped space-qualified 0214 Corning glass. A matrix of four transparent conducting oxides (TCOs: CTO, AZO, ITO, IZO) combined with two n-type emitters (MZO, IGO) reveals chemical stability at the front interface—rather than absorber composition alone—governs recombination losses, voltage deficits, and device reproducibility. Chemically stable front contact combinations suppress elemental diffusion and interfacial degradation, resulting in significantly improved carrier lifetimes and junction quality. These insights are validated through record-certified Cd(Se,Te) cell efficiencies of 18.4% under AM1.5G and 16.2% under AM0 illumination on ultra-thin glass. Beyond CdTe, this work provides a general framework for the rational selection of TCO/emitter interfaces in superstrate thin-film photovoltaics, including emerging technologies like metal halide perovskites, while enabling high-efficiency, lightweight photovoltaics for space applications.

14 SOLAR ENERGY↗
DOE OSTI2026

Real-Space Constrained Density Functional Theory Investigation of Site-Specific, Interfacial Charge Recombination Dynamics Across the Au Nanoparticle/TiO 2 Heterojunction

Au nanoparticle (NP)/TiO 2 heterojunction is a representative system to study interfacial charge transfer in photocatalysis and photovoltaics, where suppressing recombination from TiO 2 to Au can enhance hot carrier extraction. We apply real-space constrained density functional theory (CDFT) with Marcus theory to quantify charge recombination time scales across Au/TiO 2 . This approach enables direct control and visualization of charge-separated states, aligning with site-specific probes like time-resolved X-ray photoelectron spectroscopy (trXPS). We find that the charge-separated state features a bipolaron, with recombination dominated by TiO 2 LUMO to Au HOMO transitions, primarily at interfacial Au sites. Marcus rate predictions are benchmarked with surface hopping methods, quantifying differences in time scales and computational efficiency. Lastly, we examine how the Au cluster size affects the free energy change (ΔG) and reorganization energy (λ), explaining trends in closed-shell systems and highlighting challenges for open-shell extrapolations. Overall, CDFT + Marcus theory provides efficient, mechanistically transparent interfacial charge transfer modeling, and we clearly defined its applicability and limitation.

Glenna, Drew M. [Univ. of Idaho, Idaho Falls, ID (↗
DOE OSTI2020

Phenethylammonium Functionalization Enhances Near-Surface Carrier Diffusion in Hybrid Perovskites

Understanding semiconductor surface properties and manipulating them chemically are critical for improving their performance in optoelectronic devices. Hybrid halide perovskites have emerged as an exciting class of highly efficient solar materials; however, their device performance could be limited by undesirable surface properties that impede carrier transport and induce recombination. Here we show that surface functionalization of methylammonium lead iodide (MAPbI 3 ) perovskite with phenethylammonium iodide (PEAI), a commonly employed spacer cation in two-dimensional perovskites, can enhance carrier diffusion in the near-surface regions and reduce defect density by more than one order of magnitude. Using transient transmission and reflection microscopy, we selectively imaged the transport of the carriers near the (001) surface and the bulk carriers in single-crystal MAPbI 3 microplates. The surface functionalization increases the diffusion coefficient of the carriers in a 40-nm subsurface region from ~ 0.6 cm 2 s -1 to ~ 1 cm 2 s -1 , similar to the value for bulk carriers. These results suggest the PEA ligands are effective in suppressing surface defect and phonon scattering and shed light on the mechanisms for enhancing photophysical properties and improving solar cell efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Multipolar condensates and multipolar Josephson effects

When single-particle dynamics are suppressed in certain strongly correlated systems, dipoles arise as elementary carriers of quantum kinetics. These dipoles can further condense, providing physicists with a rich realm to study fracton phases of matter. Whereas recent theoretical discoveries have shown that an unconventional lattice model may host a dipole condensate as the ground state, we show that dipole condensates prevail in bosonic systems due to a self-proximity effect. Our findings allow experimentalists to manipulate the phase of a dipole condensate and deliver dipolar Josephson effects, where supercurrents of dipoles arise in the absence of particle flows. The self-proximity effects can also be utilized to produce a generic multipolar condensate. The kinetics of the n -th order multipoles unavoidably creates a condensate of the ( n + 1)-th order multipoles, forming a hierarchy of multipolar condensates that will offer physicists a whole new class of macroscopic quantum phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Data Associated with "Identifying Suitable Front Contacts for High-Efficiency Cd(Se,Te) Solar Cells on Space-Qualified Cover Glass"

This is data associated with the publication " Identifying Suitable Front Contacts for High-Efficiency Cd(Se,Te) Solar Cells on Space-Qualified Cover Glass " by Aesha P. Patel, Ryan Muzzio, Matthew R. Young, Robert Morrissey, Suresh Chaulagain, B. Edward Sartor, Prabodika N. Kaluarachchi, Christian Velez, Joshua A. Brown, Joel N. Duenow, Stephen Glynn, Michael J. Heben, Zhaoning Song, Nikolas J. Podraza, Adam B. Phillips, Randy J. Ellingson, Matthew O. Reese. All data associated with each figure in the manuscript and supplementary should be available in this dataset. A readme file is also included to provide some guidance. Abstract: Deployment of photovoltaics in space requires devices that combine high-efficiency, low areal mass, and resilience to harsh environments. Historically, high-efficiency multijunction III–V materials have dominated space power systems; however, their high cost and limited manufacturing throughput motivate the exploration of scalable alternatives. While CdTe-based thin-film photovoltaics offer an attractive option, their performance on non-conventional substrates can suffer from front-contact instability under higher-temperature processing. Here, the role of front-contact chemistry in limiting cell performance is investigated using CdTe-based devices fabricated on 150 μm thick Ceria-doped space-qualified 0214 Corning glass. A matrix of four transparent conducting oxides (TCOs: CTO, AZO, ITO, IZO) combined with two n-type emitters (MZO, IGO) reveals chemical stability at the front interface—rather than absorber composition alone—governs recombination losses, voltage deficits, and device reproducibility. Chemically stable front-contact combinations suppress elemental diffusion and interfacial degradation, resulting in significantly improved carrier lifetimes and junction quality. These insights are validated through record-certified Cd(Se,Te) cell efficiencies of 18.4% under AM1.5G and 16.2% under AM0 illumination on ultra-thin glass. Beyond CdTe, this work provides a general framework for the rational selection of TCO/emitter interfaces in superstrate thin-film photovoltaics, including emerging technologies like metal halide perovskites, while enabling high-efficiency, lightweight photovoltaics for space applications.

14 SOLAR ENERGY↗
DOE OSTI2023

Characterizing Density and Spatial Distribution of Trap States in Ta 3 N 5 Thin Films for Rational Defect Passivation

Tantalum nitride (Ta 3 N 5 ) has gained significant attention as a potential photoanode material, yet it has been challenged by material quality issues. Defect-induced trap states are detrimental to the performance of any semiconductor material. Beyond influencing the performance of Ta 3 N 5 films, defects can also accelerate the degradation in water during desired electrochemical applications. Defect passivation has provided an enormous boost to the development of many semiconductor materials but is currently in its infancy for Ta 3 N 5 . This is in part due to a lack of experimental understanding regarding the spatial and energetic distribution of trap states throughout Ta 3 N 5 thin films. Here, we employ drive-level capacitance profiling (DLCP) to experimentally resolve the spatial and energetic distribution of trap states throughout Ta 3 N 5 thin films. The density of deeper energetic traps is found to reach ∼2.5 to 6 × 10 22 cm –3 at the interfaces of neat Ta 3 N 5 thin films, over an order of magnitude greater than the bulk. In addition to the spatial profile of deep trap states, we report neat Ta 3 N 5 thin films to be highly n-type in nature, owning a free carrier density of ∼9.74 × 10 17 cm –3 . This information, coupled with the present understanding of native oxide layers on Ta 3 N 5 , has facilitated the rational design of a targeted passivation strategy that simultaneously provides a means for catalyst immobilization. Loading catalyst via silatrane moieties suppresses the density of defects at the surface of Ta 3 N 5 thin films by two orders of magnitude, while also reducing the free carrier density of films by over one order of magnitude, effectively dedoping the films to ∼2.40 × 10 16 cm –3 . The surface passivation of Ta 3 N 5 films translates to suppressed defect-induced trapping and recombination of photoexcited carriers, as determined through absorption, photoluminescence, and transient photovoltage. Here, this illustrates how developing a deeper understanding of the distribution and influence of defects in Ta 3 N 5 thin films has the potential to guide future works and ultimately accelerate the integration and development of high-performance Ta 3 N 5 thin film devices.

defect passivation↗
DOE OSTI2023

Probing itinerant carrier dynamics at the diamond surface using single nitrogen vacancy centers

Color centers in diamond are widely explored for applications in quantum sensing, computing, and networking. Their optical, spin, and charge properties have extensively been studied, while their interactions with itinerant carriers are relatively unexplored. Here, we show that NV centers situated 10 ± 5 nm of the diamond surface can be converted to the neutral charge state via hole capture. By measuring the hole capture rate, we extract the capture cross section, which is suppressed by proximity to the diamond surface. The distance dependence is consistent with a carrier diffusion model, indicating that the itinerant carrier lifetime can be long, even at the diamond surface. Measuring dynamics of near-surface NV centers offers a tool for characterizing the diamond surface and investigating charge transport in diamond devices.

Physics↗
DOE OSTI2024

Facile Interfacial Reduction Suppresses Redox Chemical Expansion and Promotes the Polaronic to Ionic Transition in Mixed Conducting (Pr,Ce)O 2−δ Nanoparticles

Mixed ionic/electronic conductors (MIECs) are essential components of solid-state electrochemical devices, such as solid oxide fuel/electrolysis cells. For efficient performance, MIECs are typically nanostructured, to enhance the reaction kinetics. However, the effect of nanostructuring on MIEC chemo-mechanical coupling and transport properties, which also impact cell durability and efficiency, has not yet been well understood. Here, in this work, Pr 0.2 Ce 0.8 O 2−δ (PCO20) nanopowders were prepared by coprecipitation, then sintered in a modified dilatometer at three different temperatures (600, 725, and 850 °C) for microstructure evolution, resulting in three samples with different average particle sizes (23, 30, and 53 nm). The chemical strain and electronic/ionic conductivity were then measured simultaneously on stable nanostructures in four isotherms from 550 to 400 °C with steps in pO 2 (1 to 10 –4 atm O 2 ). A microcrystalline bar was prepared and measured for comparison. Particle size reduction led to a monotonically decreasing isothermal redox chemical strain, confirmed by in situ high-temperature, controlled-atmosphere XRD measurements. The corresponding conductivity measurements provided defect chemical insight into the particle size-dependent chemical expansion behavior. The significant weakening of the pO 2 dependence and decreased activation energy for electrical conduction with decreasing particle size indicated a decrease in the reduction enthalpy of PCO, shifting the transition from (Pr) polaronic to ionic behavior to higher pO 2 . STEM-EELS measurements confirmed the majority of Pr was reduced to 3+ in the nanoparticles, while Ce remained 4+. These results demonstrate suppression of deleterious chemical expansion and tailoring of the dominant charge carrier simply through controlling the particle size, providing insights for MIEC microstructural design.

ceria↗
DOE OSTI2026

Band Structure-Driven Design of a α-CsPbI 3 Ammonia Sensor for Industrial Applications

We investigate the defect-dependent electronic structure and gas-sensing potential of cubic α-CsPbI 3 using first-principles density functional theory and nonadiabatic molecular dynamics. Among the intrinsic defects, interstitials, vacancies, antisites, and switches studied, the I Pb and Pb I antisite defects exhibit transition energy levels near the middle of the band gap, thus functioning as deep traps. Short-term adsorption of ammonia selectively modifies the electronic structure, coordinating with Pb at Pb I sites and Cs at I Pb sites, significantly altering recombination pathways. Detailed analysis reveals that NH 3 reduces anharmonicity at I Pb defects, enabling enhanced recombination at elevated temperatures, while trap-assisted recombination dominates at room temperature. Other analytes, including CH 3 NH 2 and NO 2 , show negligible impact on the band gap or recombination dynamics, highlighting the potential selectivity of NH 3 interactions. Ab initio nonadiabatic molecular dynamics simulations at 300 K and 600 K further demonstrate temperature-dependent modulation of carrier lifetimes, with NH 3 accelerating recombination at ambient conditions and suppressing certain pathways at higher temperatures. These findings suggest that α-CsPbI 3 can serve as a selective and sensitive ammonia sensor over a broad temperature range and offer insights for ammonia detection under industrially relevant conditions.

ammonia sensor↗
NASA NTRS1979

Data pattern sensitivity in tracking performance of an AC coupled Costas loop with hard-limited in-phase channel

This paper is concerned with data pattern sensitivity in carrier tracking performance of an AC coupled Costas loop with a suppressed BPSK signal. The signal amplitude suppression factor is derived as a function of data 'asymmetry ratio' - the ratio of '1's to the total number of bits in a period of a periodic signal. For an asymmetric pattern, the effect of AC coupling is noticeable whereas there is almost no effect for symmetric square wave. The tracking performance with an asymmetric pattern is worse than that with a symmetric pattern. However, it is also shown that as expected, the tracking performance of a DC coupled loop with an asymmetric pattern is better than that with a symmetric pattern.

Park, Y. H.↗
DOE OSTI2023

Quantum Shell in a Shell: Engineering Colloidal Nanocrystals for a High-Intensity Excitation Regime

Many optoelectronic processes in colloidal semiconductor nanocrystals (NCs) suffer an efficiency decline under high-intensity excitation. This issue is caused by Auger recombination of multiple excitons, which converts the NC energy into excess heat, reducing the efficiency and life span of NC-based devices, including photodetectors, X-ray scintillators, lasers, and high-brightness light-emitting diodes (LEDs). Recently, semiconductor quantum shells (QSs) have emerged as a promising NC geometry for the suppression of Auger decay; however, their optoelectronic performance has been hindered by surface-related carrier losses. Here, we address this issue by introducing quantum shells with a CdS–CdSe–CdS–ZnS core–shell–shell–shell multilayer structure. Further, the ZnS barrier inhibits the surface carrier decay, which increases the photoluminescence (PL) quantum yield (QY) to 90% while retaining a high biexciton emission QY of 79%. The improved QS morphology allows demonstrating one of the longest Auger lifetimes reported for colloidal NCs to date. The reduction of nonradiative losses in QSs also leads to suppressed blinking in single nanoparticles and low-threshold amplified spontaneous emission. We expect that ZnS-encapsulated quantum shells will benefit many applications exploiting high-power optical or electrical excitation regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Defects of perovskite semiconductor CsPbBr3 investigated via photoluminescence and thermally stimulated current spectroscopies

Halide perovskites are essential materials for hard radiation detectors at ambient temperature. To improve detector performance, charge transport must be investigated and optimized. Using photoluminescence (PL) and thermally stimulated current (TSC) spectroscopies, we investigate photogenerated charge carriers in Bridgman-grown CsPbBr3 single crystals to understand the nature of charge transport. PL spectroscopy of these halide perovskites revealed the presence of strong emission bands at the band edge, which were attributed to free or bound excitons. It is shown that a wide broadening of the excitonic linewidth in these halide perovskites arises from strong exciton–phonon coupling, which is substantially dominated by longitudinal optical phonons via Fröhlich interaction. An additional contribution due to the presence of ionized impurities was also observed. Crystals with a detectable sensitivity to high-energy gamma radiation are characterized by a higher intensity and a narrower linewidth of the principal PL peak at 2.326 eV. Defect states beyond 2.214 eV have a negative impact on detector sensitivity to high-energy gamma radiation. TSC spectroscopy reveals an array of trap levels spanning 0.15–0.70 eV, attributed to intrinsic point defects and multiple extrinsic defects involving dopants or impurities. Defects identified included Cs and Br vacancies, as well as Pb interstitials with concentrations in the 1011–1016 cm−3 range. Understanding how the synthesis process impacts the types and concentrations of the defects present is currently under investigation. Elimination or suppression of the defect/trap states should result in halide perovskite materials with longer carrier diffusion lengths and improved detector characteristics.

Physics↗
NASA NTRS1990

Definition of experiments to investigate fire suppressants in microgravity

Defined and justified here are the conceptual design and operation of a critical set of experiments expected to yield information on suppressants and on suppressant delivery systems under realistic spacecraft-fire conditions (smoldering). Specific experiment parameters are provided on the solid fuel (carbon), oxidants (habitable spacecraft atmospheres), fuel/oxidant supply, mixing mode, and rate (quiescent and finite; ventilated and replenishable), ignition mode, event, and reignition tendency, fire-zone size, fire conditions, lifetime, and consequences (toxicity), suppressants (CO2, H2O, N2) and suppressant delivery systems, and diagnostics. Candidate suppressants were identified after an analysis of how reduced gravity alters combustion, and how these alterations may influence the modes, mechanisms, and capacities of terrestrial agents to suppress unwanted combustion, or fire. Preferred spacecraft suppression concepts included the local, near-quiescent application of a gas, vapor, or mist that has thermophysical fire-suppression activity and is chemically inert under terrestrial (normal gravity) combustion conditions. The scale, number, and duration (about 1 hour) of the proposed low-gravity experiments were estimated using data not only on the limitations imposed by spacecraft-carrier (Shuttle or Space Station Freedom) accommodations, but also data on the details and experience of standardized smolder-suppression experiments at normal gravity. Deliberately incorporated into the conceptual design was sufficient interchangeability for the prototype experimental package to fly either on Shuttle now or Freedom later. This flexibility is provided by the design concept of up to 25 modular fuel canisters within a containment vessel, which permits both integration into existing low-gravity in-space combustion experiments and simultaneous testing of separate experiments to conserve utilities and time.

Reuther, James J.↗
DOE OSTI2024

Surface Composition Impacts Selectivity of ZnTe Photocathodes in Photoelectrochemical CO 2 Reduction Reaction

Light-driven reduction of CO 2 into chemicals using a photoelectrochemical (PEC) approach is considered as a promising way to meet the carbon neutral target. The very top surface of the photoelectrode and semiconductor/electrolyte interface plays a pivotal role in defining the performance for PEC CO 2 reduction. However, such impact remains poorly understood. Here, we report an electrodeposition-annealing route for tailoring surface composition of ZnTe photocathodes. Our work demonstrates that a Zn-rich surface on the ZnTe photocathode is essential to impact the CO 2 reduction activity and selectivity. In particular, the Zn-rich surface not only facilitated the interfacial charge carrier transfer, but also acted as electrocatalyst for boosting carbon product selectivity and suppressing the hydrogen evolution reaction. This work provides a new avenue to optimize the photocathode, as well as improvement of the CO 2 RR performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗