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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Triplet Exciton Sensitization of Silicon Mediated by Defect States in Hafnium Oxynitride

Singlet exciton fission has the potential to increase the efficiency of crystalline silicon solar cells beyond the conventional single junction limit. Perhaps the largest obstacle to achieving this enhancement is uncertainty about energy coupling mechanisms at the interfaces between silicon and exciton fission materials such as tetracene. Here, the previously reported silicon‐hafnium oxynitride‐tetracene structure is studied and a combination of magnetic‐field‐dependent silicon photoluminescence measurements and density functional theory calculations is used to probe the influence of the interlayer composition on the triplet transfer process across the hafnium oxynitride interlayer. It is found that hafnium oxide interlayers do not show triplet exciton sensitization of silicon, and that nitrogen content in hafnium oxynitride layers is correlated with enhanced sensitization. Calculation results reveal that defects in hafnium oxynitride interlayers with higher nitrogen content introduce states close to the band‐edge of silicon, which can mediate the triplet exciton transfer process. Some defects introduce additional deleterious mid‐gap states, which may explain observed silicon photoluminescence quenching. These results show that band‐edge states can mediate the triplet exciton transfer process, potentially through a sequential charge transfer mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structures of flavivirus RNA promoters suggest two binding modes with NS5 polymerase

Flaviviruses use a ~70 nucleotide stem-loop structure called stem-loop A (SLA) at the 5' end of the RNA genome as a promoter for RNA synthesis. Flaviviral polymerase NS5 specifically recognizes SLA to initiate RNA synthesis and methylate the 5' guanosine cap. We report the crystal structures of dengue (DENV) and Zika virus (ZIKV) SLAs. DENV and ZIKV SLAs differ in the relative orientations of their top stem-loop helices to bottom stems, but both form an intermolecular three-way junction with a neighboring SLA molecule. To understand how NS5 engages SLA, we determined the SLA-binding site on NS5 and modeled the NS5-SLA complex of DENV and ZIKV. Our results show that the gross conformational differences seen in DENV and ZIKV SLAs can be compensated by the differences in the domain arrangements in DENV and ZIKV NS5s. We describe two binding modes of SLA and NS5 and propose an SLA-mediated RNA synthesis mechanism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Analysis of GaAs Solar Cells Grown on 50 mm Wafers at 700 degrees C by Dynamic Hydride Vapor Phase Epitaxy

We grew and analyzed GaAs photovoltaics devices grown by dynamic hydride vapor phase epitaxy (D-HVPE) on 50 mm GaAs substrates. These were grown at 700 degrees C in a kinetically-limited growth regime. These devices exhibited nearly identical performance to our previous single-junction GaAs devices (>25% efficiency) that were grown at 650 degrees C in a transport-limited growth regime. We determined that the relatively low non-uniformity in device efficiency was not related to variations in structural characteristics, such as GaAs base thickness or Ga x In 1-x P composition or thickness, but rather uniformity of the absorber doping. These results show that growth of high quality material is possible in multiple growth regimes by D-HVPE.

14 SOLAR ENERGY↗
DOE OSTI2023

Sequential Deposition of Multicomponent Bulk Heterojunctions Increases Efficiency of Organic Solar Cells

Constructing tandem and multi-blend organic solar cells (OSCs) is an effective way to overcome the absorption limitations of conventional single-junction devices. However, these methods inevitably require tedious multilayer deposition or complicated morphology-optimization procedures. Herein, sequential deposition is utilized as an effective and simple method to fabricate multicomponent OSCs with a double-bulk heterojunction (BHJ) structure of the active layer to further improve photovoltaic performance. Two efficient donor-acceptor pairs, D18-Cl:BTP-eC9 and PM6:L8-BO, are sequentially deposited to form the D18-Cl:BTP-eC9/PM6:L8-BO double-BHJ active layer. In these double-BHJ OSCs, light absorption is significantly improved, and optimal morphology is also retained without requiring a more complicated morphology optimization involved in quaternary blends. Compared to the quaternary blend devices, energy loss (E loss ) is also reduced by rationally matching each donor with an appropriate acceptor. Consequently, the power conversion efficiency (PCE) is improved from 18.25% for D18-Cl:BTP-eC9 and 18.69% for PM6:L8-BO based binary blend OSCs to 19.61% for the double-BHJ OSCs. In contrast, a D18-Cl:PM6:L8-BO:BTP-eC9 quaternary blend of OSCs exhibited a dramatically reduced PCE of 15.83%. Finally, these results demonstrate that a double-BHJ strategy, with a relatively simple processing procedure, can potentially enhance the device performance of OSCs and lead to more widespread use.

36 MATERIALS SCIENCE↗
DOE OSTI2026

First principles band structure of interacting phosphorus and boron/aluminum δ -doped layers in silicon

Silicon can be heavily doped with phosphorus in a single atomic layer (a δ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope silicon with acceptor-based δ layers using either boron or aluminum, making it feasible to create devices with interacting δ layers with opposite polarity. Using density functional theory, we calculate the electronic structure of a phosphorus-based δ layer interacting with a boron or aluminum δ layer, varying the distances between the δ layers. At separations 1 nm and smaller, the dopant potentials overlap and largely cancel each other out, leading to an electronic structure closely mimicking intrinsic silicon. At separations greater than 1 nm, the two δ layers behave independently of one another, with an equivalent electronic structure to a p–n diode with an intrinsic layer taking the place of the depletion region. One mechanism for charge transfer between δ layers at larger distances could be tunneling, where we see a tunneling probability exceeding what would be seen for a standard silicon 1.1 eV triangular barrier, indicating that the interaction between delta layers may enhance tunneling compared to a traditional junction.

delta layers↗
DOE OSTI2022

Dual phase patterning during a congruent grain boundary phase transition in elemental copper

The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale patterning of a grain boundary by two alternating grain boundary phases with distinct atomic structures in elemental copper by atomic resolution imaging. The same grain boundary phases are found by computational grain boundary structure search indicating a first-order transformation. Finite temperature atomistic simulations reveal a congruent, diffusionless transition between these phases under ambient pressure. The patterning of the grain boundary at room temperature is dominated by the grain boundary phase junctions separating the phase segments. Our analysis suggests that the reduced mobility of the phase junctions at low temperatures kinetically limits the transformation, but repulsive elastic interactions between them and disconnections could additionally stabilize the pattern formation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The DEAD-box ATPase Dbp10/DDX54 initiates peptidyl transferase center formation during 60S ribosome biogenesis

DEAD-box ATPases play crucial roles in guiding rRNA restructuring events during the biogenesis of large (60S) ribosomal subunits, but their precise molecular functions are currently unknown. In this study, we present cryo-EM reconstructions of nucleolar pre-60S intermediates that reveal an unexpected, alternate secondary structure within the nascent peptidyl-transferase-center (PTC). Our analysis of three sequential nucleolar pre-60S intermediates reveals that the DEAD-box ATPase Dbp10/DDX54 remodels this alternate base pairing and enables the formation of the rRNA junction that anchors the mature form of the universally conserved PTC A-loop. Post-catalysis, Dbp10 captures rRNA helix H61, initiating the concerted exchange of biogenesis factors during late nucleolar 60S maturation. Our findings show that Dbp10 activity is essential for the formation of the ribosome active site and reveal how this function is integrated with subsequent assembly steps to drive the biogenesis of the large ribosomal subunit.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Diverse simulations of time-resolved photoluminescence in thin-film solar cells: A SnO 2 /CdSe y Te 1-y case study

Time-resolved photoluminescence (TRPL) is widely used to measure carrier lifetime in thin-film solar cell absorbers. However, the injection dependence of data and frequent non-exponential decay shapes complicate the interpretation. Here, we develop a numerical model to simulate injection-dependent TRPL measurements in a SnO 2 /CdSe y Te 1-y case study solar cell structure, considering parameters of interest to researchers in industry and academia. Previous simulations have shown that, in low injection, excess electrons and holes injected by the laser pulse are rapidly separated in the electric field formed by the pn junction. As a result, at early times, the PL signal can decay faster than the Shockley-Read-Hall lifetime in the absorber bulk (t_bulk). Prior simulations have shown that the charge stored in the junction can slowly leak out to affect decays at late times. However, it has not been clear if and to what degree charge storage can affect the slopes extracted from TRPL decays - t_2 - commonly cited as the TRPL-measured lifetime. Here, we show that charge storage can, in some cases, result in t_2 values that substantially overestimate t_bulk. Previous simulations indicate that high injection conditions can screen the junction field and minimize charge separation. Here, we show that continued injection increases can drive down t_2 below t_bulk as radiative recombination becomes dominant. We catalog charge storage and radiative recombination impacts for a diverse set of material parameters and compare results to double-heterostructure models.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,S↗
DOE OSTI2023

Progress and outlook of Sn–Pb mixed perovskite solar cells

Abstract Organic–inorganic hybrid perovskites have revolutionized solar cell research owing to their excellent material properties. Most previous research has been done on Pb-based perovskites. Recently, efforts to discover a Pb-free or Pb-less perovskite material with an ideal bandgap ranging 1.1–1.3 eV have led researchers to investigate Sn–Pb mixed perovskites. Sn–Pb mixed perovskites have a bandgap of ~ 1.25 eV, which is suitable for high-efficiency single-junction and perovskite/perovskite tandem solar cells. Moreover, the Pb content of Sn–Pb mixed perovskites is 50–60% lower than that of Pb-based perovskites, partially mitigating the Pb toxicity issue. However, incorporating Sn 2+ into the crystal structure also causes various drawbacks, such as inhomogeneous thin film morphologies, easy oxidation of Sn 2+ , and more vulnerable surface properties. Researchers have made substantial progress in addressing these challenges through improvements in compositional design, structural optimization, precursor design, and surface treatments. In this review, we provide a comprehensive overview of the progress in Sn–Pb mixed perovskite solar cells. Furthermore, we analyze the key variables and trends as well as provide an outlook for future directions in the research on Sn–Pb mixed perovskites. Graphical Abstract

14 SOLAR ENERGY↗
DOE OSTI2023

Diffused trenches for high fill-factor Low-Gain Avalanche Diodes

Low-Gain Avalanche Diodes (LGADs) are a class of silicon detectors that have been specifically designed for the fast detection of minimum ionizing particles (mips) in High-Energy Physics experiments. While they provide timing resolution on the order of a few tens of picoseconds, they cannot achieve high spatial resolution due to the intrinsic characteristics of their structures. Thus, active R&D is on-going to develop detectors based on LGADs to improve their spatial resolution while maintaining the timing performance of the LGADs. Such devices are, for example, AC-coupled LGADs and Deep-Junction LGADs. Another device option is the Trench-Isolated LGAD (TI LGAD), where trenches etched at the periphery of the pixels isolate them while providing a high fill-factor. Here, in this paper, we present a variation of this latter approach, demonstrating its feasibility by means of 2-dimensional TCAD simulations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Compensated Contacts for Three-Terminal Transistor Solar Cells

The heterojunction bipolar transistor solar cell (HBTSC) is an alternative to conventional double-junction solar cells that combines the advantages of three-terminal architectures with a compact design. A critical part of the HBTSC fabrication is the implementation of the middle contact, the one associated to the base layer in the transistor structure, because this layer can be damaged by the diffusion of metallic species during contact annealing. As a solution we propose to implement a "compensated contact", that is, to leave a thin (< 200 nm) portion of emitter or collector between the base layer and the contact metals and compensate its doping during contact annealing. Using an Au/Zn/Au metal structure to compensate a 150 nm thick portion of the collector, we obtain a specific contact resistance ~8 10-4 ..omega.. cm2. This value is fairly invariant for annealing temperatures between 400 and 460 degrees C and annealing times between 2 and 5 minutes, and it does not improve by adding Pd to the metallic stack. Optimizing the compensated contact technology opens the path to the realization of III-V-material-based HBTSCs with open-circuit voltages and fill factors comparable to those of conventional multijunction architectures.

contact resistance↗
DOE OSTI2024

Superconducting (Ba,K)Fe 2 As 2 epitaxial films on single and bicrystal SrTiO 3 substrates

The realization of single crystal and bicrystal films of superconducting materials is of great interest because they allow the investigation of the intragrain performance as well as the understanding of potential limitations in the grain boundary transparency. For many years, the realization of a high-quality (Ba,K)Fe 2 As 2 film has been challenging. Here, the realization of (Ba,K)Fe 2 As 2 epitaxial thin films on single crystal SrTiO 3 (001) and [001]-tilt-type SrTiO 3 bicrystal substrates with high superconducting properties is demonstrated. The epitaxial growth of (Ba,K)Fe 2 As 2 was enabled by implementing an undoped BaFe 2 As 2 buffer layer between the SrTiO 3 substrate and (Ba,K)Fe 2 As 2 film. The film exhibits a high T c of 38.0 K and an extremely high J c of 14.3 MA/cm 2 at 4.2 K. Artificial grain boundaries of (Ba,K)Fe 2 As 2 were also successfully achieved on bicrystals with misorientation angles up to 36.8° by the same preparation methods. The artificial grain boundaries exhibited an identical T c of 38.0 K and an excellent transfer of the grain orientation from the bicrystal substrates with high crystallinity comparable to that of the high-quality Ba(Fe,Co) 2 As 2 films. Furthermore, this enables the investigation of the intrinsic (Ba,K)Fe 2 As 2 grain boundary nature, which will clarify its potential for superconducting applications, like Josephson junctions, wires, and magnets.

(Ba,K)Fe2As2↗
DOE OSTI2021

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

Abstract Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Waals (vdW) compound MnBi 2 Te 4 (MBT) has attracted great interest, and its 2D structure has been reported to host coexisting magnetism and topology. Here, we design several conceptual nanodevices based on MBT monolayer (MBT-ML) and reveal their spin-dependent transport properties by means of the first-principles calculations. The pn -junction diodes and sub-3-nm pin -junction field-effect transistors (FETs) show a strong rectifying effect and a spin filtering effect, with an ideality factor n close to 1 even at a reasonably high temperature. In addition, the pip - and nin -junction FETs give an interesting negative differential resistive (NDR) effect. The gate voltages can tune currents through these FETs in a large range. Furthermore, the MBT-ML has a strong response to light. Our results uncover the multifunctional nature of MBT-ML, pave the road for its applications in diverse next-generation semiconductor spin electric devices.

Chemistry↗
DOE OSTI2023

Structural basis for Tpt1-catalyzed 2'-PO 4 transfer from RNA and NADP(H) to NAD +

Tpt1 is an essential agent of fungal and plant tRNA splicing that removes an internal RNA 2'-phosphate generated by tRNA ligase. Tpt1 also removes the 2'-phosphouridine mark installed by Ark1 kinase in the V-loop of archaeal tRNAs. Tpt1 performs a two-step reaction in which the 2'-PO 4 attacks NAD + to form an RNA-2'-phospho-(ADP-ribose) intermediate, and transesterification of the ADP-ribose O2" to the RNA 2'-phosphodiester yields 2'-OH RNA and ADP-ribose-1",2"-cyclic phosphate. Here, we present structures of archaeal Tpt1 enzymes, captured as product complexes with ADP-ribose-1"-PO 4 , ADP-ribose-2"-PO 4 , and 2'-OH RNA, and as substrate complexes with 2',5'-ADP and NAD + , that illuminate 2'-PO 4 junction recognition and catalysis. We show that archaeal Tpt1 enzymes can use the 2'-PO 4 -containing metabolites NADP + and NADPH as substrates for 2'-PO 4 transfer to NAD + . A role in 2'-phospho-NADP(H) dynamics provides a rationale for the prevalence of Tpt1 in taxa that lack a capacity for internal RNA 2'-phosphorylation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Revealing the Nano-Scale Structure and Properties of Pinholes in SiOx Layers for POLO Contacts

In this contribution, we report on the charge collection characteristics of silicon photovoltaic devices with passivated contacts based on the c-Si/SiOx /poly-Si structure. Using electron-beam induced current (EBIC) imaging in plan-view and cross-section orientations, we find that charge collection in a device with a 1.5-nm-thick SiOx layer is fairly uniform in the p-n junction region and does not appear to be influenced by pyramidal surface texture. In contrast, a device with a 2.2-nm-thick oxide layer shows significant spatial variation in the charge-collection signal. The locations where we observe preferential collection of excess carriers is very sensitive to the processing conditions used to grow and breakup the SiOx passivation layer. In some cases the apexes of the pyramids exhibit reduced EBIC signal as the valleys between adjacent pyramids show the strongest collection. Other conditions yield enhanced charge collection at well defined spots on pyramid faces with no observable collection in the valleys.

EBIC↗
DOE OSTI2021

All-MOCVD-grown gallium nitride diodes with ultra-low resistance tunnel junctions

In this work, we carefully investigate three important effects including postgrowth activation annealing, delta (δ) dose and magnesium (Mg) buildup delay as well as experimentally demonstrate their influence on the electrical properties of GaN homojunction p–n diodes with a tunnel junction (TJ). The diodes were monolithically grown by metalorganic chemical vapor deposition (MOCVD) in a single growth step. By optimizing the annealing parameters for Mg activation, δ-dose for both donors and acceptors at TJ interfaces, and p + -GaN layer thickness, a significant improvement in tunneling properties is achieved. For the TJs embedded within the continuously-grown, all-MOCVD GaN diode structures, ultra-low voltage penalties of 158 mV and 490 mV are obtained at current densities of 20 A cm –2 and 100 A cm –2 , respectively. The diodes with the engineered TJs show a record-low differential resistivity of 1.6 × 10 –4 Ω cm 2 at 5 kA cm –2 .

42 ENGINEERING↗
DOE OSTI2023

Distribution of Copper States, Phases, and Defects across the Depth of a Cu-Doped CdTe Solar Cell

Copper has been used as a p-type dopant in cadmium telluride (CdTe) for decades. However, the density of Cu atoms in the finished device is much higher than that of holes, which means that most Cu atoms are not activated as acceptors during incorporation. Furthermore, studies have demonstrated that the distribution of copper (Cu) atoms across the device is highly inhomogeneous, with reports citing Cu substitution on Cd sites and segregation to grain boundaries. Fast diffusion along these boundaries and Cu accumulation at the CdTe/CdS interface have also been observed and validated computationally. These levels of inhomogeneity make it difficult to accurately characterize and correlate the performance with the nature of the Cu atomic species present. To address this challenge, we utilize X-ray microscopy and, specifically, nanoscale fluorescence-mode X-ray absorption near-edge structure to resolve the atomic Cu environment throughout the depth of the CdTe layer. Our results suggest that the majority of Cu atoms are in the form of Cu x Te phases (or similar local environments) near the ZnTe|CdTe interface, Cu x O phases in the CdTe absorber, and present in various oxidation states, including Cu 1+ and Cu 2+ , near the CdS/CdTe junction. Here this work also provides experimental evidence for the first time of the presence of CuS around the ZnTe|CdTe interface and the hypothesized Cu Cd -Cl i complex in the CdTe absorber.

14 SOLAR ENERGY↗
DOE OSTI2022

Switching the conductance of a single molecule: Lessons from molecular junctions

The concept of using single molecules as functional building blocks in electronic circuitry represents the ultimate device miniaturization and has garnered tremendous attention from physics, chemistry, and engineering. Recent advances in single-molecule junction techniques have enabled direct investigation of charge transport in a quasi-one-dimensional conduction channel composed of an individual molecule. Furthermore, one of the main research focuses over the past decade has been to understand the conductance switching effect of single molecules as it is essential for developing molecular-scale optoelectronics, computing, and sensing applications. In this perspective, we highlight the established physical and chemical mechanisms for single-molecule conductance switching behavior and examine the associated stimuli in single-molecule junction systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗