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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Transport anomalies in the layered compound BaPt 4 Se 6

We report a layered ternary selenide BaPt 4 Se 6 featuring sesqui-selenide Pt 2 Se 3 layers sandwiched by Ba atoms. The Pt 2 Se 3 layers in this compound can be derived from the Dirac-semimetal PtSe 2 phase with Se vacancies that form a honeycomb structure. This structure results in a Pt (VI) and Pt (II) mixed-valence compound with both PtSe 6 octahedra and PtSe 4 square net coordination configurations. Temperature-dependent electrical transport measurements suggest two distinct anomalies: a resistivity crossover, mimic to the metal-insulator (M-I) transition at ~150 K, and a resistivity plateau at temperatures below 10 K. The resistivity crossover is not associated with any structural, magnetic, or charge order modulated phase transitions. Magnetoresistivity, Hall, and heat capacity measurements concurrently suggest an existing hidden state below 5 K in this system. Angle-resolved photoemission spectroscopy measurements reveal a metallic state and no dramatic reconstruction of the electronic structure up to 200 K.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydroselenation of olefins: elucidating the β-selenium effect

We report a light-promoted hydroselenation of alkenes with high anti -Markovnikov selectivity. Blue light activates an aryl diselenide to generate a seleno radical with subsequent addition into an alkene to form a β-seleno carbon radical. Hydrogen atom transfer (HAT) from the selenol to the carbon radical generates the linear selenide with high selectivity in preference to the branched isomer. These studies reveal a unique β-selenium effect, where a selenide β to a carbon radical imparts high anti -selectivity for radical addition through delocalization of the HAT transition state.

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

Facet-selective etching trajectories of individual semiconductor nanocrystals

The size and shape of semiconductor nanocrystals govern their optical and electronic properties. Liquid cell transmission electron microscopy (LCTEM) is an emerging tool that can directly visualize nanoscale chemical transformations and therefore inform the precise synthesis of nanostructures with desired functions. However, it remains difficult to controllably investigate the reactions of semiconductor nanocrystals with LCTEM, because of the highly reactive environment formed by radiolysis of liquid. Here, we harness the radiolysis processes and report the single-particle etching trajectories of prototypical semiconductor nanomaterials with well-defined crystalline facets. Lead selenide nanocubes represent an isotropic structure that retains the cubic shape during etching via a layer-by-layer mechanism. The anisotropic arrow-shaped cadmium selenide nanorods have polar facets terminated by either cadmium or selenium atoms, and the transformation trajectory is driven by etching the selenium-terminated facets. LCTEM trajectories reveal how nanoscale shape transformations of semiconductors are governed by the reactivity of specific facets in liquid environments.

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

Rechargeable lithium sulfur and/or selenium battery

An electrochemical device includes a cathode comprising a first cathode component of lithium and Se x S y ; and a second cathode component of an alkali metal and/or alkaline earth metal sulfur and/or selenide, different from the first cathode component; an initial discharge product of a polyselenide and/or polysulfide anion charge compensated by an alkali metal and/or alkaline earth metal cation; an anode; a porous separator; and a non-aqueous electrolyte with one or more lithium salts, and one or more solvents; wherein the electrochemical device is a lithium sulfur and/or lithium selenide battery.

Li, Matthew↗
DOE OSTI2023

Mechanistic Insights into Copper(I) and Copper(II) Cation Exchange Reactions in CdSe Nanoplatelets

In this study, we investigated the synthesis of copper selenide nanoplatelets (NPLs) through a cation exchange reaction (CER) in 5-monolayer-thick CdSe NPLs using Cu(I) and Cu(II) precursors. We discovered that the exposure of CdSe NPLs to a Cu(I) precursor led to the transformation of NPLs into Cu 2-x Se while maintaining their nanoplatelet morphology. The replacement of Cd(II) with Cu(I) prevailed over the formation of doped structures. In the case of the Cu(II) precursor, we observed that Cu(II) was first reduced to Cu(I) before being intercalated into the host lattice, resulting in the synthesis of Cu 2-x Se, similar to CER with Cu(I) precursors but without preservation of the initial morphology of NPLs. Interestingly, the presence of oxygen was found to facilitate the cation exchange processes in CdSe NPLs, whereas a nitrogen atmosphere suppressed the CER. Further, despite the similar ionic sizes of Cu(I) and Cu(II), the substitution of Cd(II) with Cu(II) was found to be challenging, possibly due to the involvement of redox processes resulting in the significant deterioration of initial CdSe NPLs. We demonstrate that CER can achieve near-complete substitution of cadmium atoms with monovalent copper at room temperature. Understanding the processes involved in CERs is crucial for engineering more complex structures, such as high-entropy nanoparticles involving cation exchange with different oxidation states and development of material synthesis using machine learning and artificial intelligence approaches.

2D nanoplatelets↗
DOE OSTI2023

Nanocomposite Materials for Accelerating Decarbonization

Here, decarbonization is demonstrated by catalytic conversion of CO 2 to fuel by means of exposure of cadmium selenide (CdSe) quantum dots-titania (TiO 2 ) nanophotocatalysts to sunlight illumination. The primary products resulted from this chemical reactions are methanol, carbon monoxide, and hydrogen after several hours of exposure to sun light. The overall CO 2 conversion efficiency of such quantum dot-titania nanostructures was compared with that of pure TiO 2 nanorod array photocatalyst. Data shows an improved conversion efficiency when composite quantum dot-titania nanostructures were used in comparison with titania nanophotocatalysts. It is postulated that this is due to the additional absorbance of visible light by the quantum dots and generation of additional charge separation at the CdSe-TiO 2 interfaces. The conversion efficiency of such an artificial photosynthesis process remains to be optimized for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

X-ray induced grain boundary formation and grain rotation in Bi 2 Se 3

Optimizing grain boundary characteristics in polycrystalline materials can improve their properties. Many processing methods have been developed for grain boundary manipulation, including the use of intense radiation in certain applications. Here, in this work, we used X-ray free electron laser pulses to irradiate single-crystalline bismuth selenide (Bi 2 Se 3 ) and observed grain boundary formation and subsequent grain rotation in response to the X-ray radiation. Our observations with simultaneous transmission X-ray microscopy and X-ray diffraction demonstrate how intense X-ray radiation can rapidly change size and texture of grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Formation Pathway of Wurtzite-like Cu 2 ZnSnSe 4 Nanocrystals

Cu 2 ZnSnSe 4 is a direct band gap semiconductor composed of Earth-abundant elements, making it an attractive material for thin film photovoltaic technologies. Cu 2 ZnSnSe 4 crystallizes in the kesterite structure type as a bulk material, but it can also crystallize in a metastable wurtzite-like crystal structure when synthesized on the nanoscale. The wurtzite-like polymorph introduces unique and useful properties to Cu 2 ZnSnSe 4 materials, including widely tunable band gaps and superior composi-tional flexibility as compared to kesterite Cu 2 ZnSnSe 4 . Here, we investigate the formation pathway of colloidally prepared wurtzite-like Cu 2 ZnSnSe 4 nanocrystals. We show that this quaternary material forms through a chain of reactions, starting with binary Cu 3 Se 2 nanocrystals that, due to both kinetic and thermodynamic reasons, preferentially react with tin to yield hexagonal copper tin selenide intermediates. Furthermore, these ternary intermediates then react with zinc to form the resulting wurtzite-like Cu 2 ZnSnSe 4 nanocrystals. Based on this formation pathway, we suggest synthetic methods that may prevent the for-mation of unwanted impurity phases that are known to hamper the efficiency of Cu 2 ZnSnSe 4 -based optoelectronic devices.

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

Wavelength-Dependent Spin Excitation with Circularly Polarized Light in CdSe Nanoplatelets

Zinc-blende (ZB) cadmium selenide (CdSe) nanoplatelets (NPLs) have drawn increasing attention as an ideal condensed-phase material for facilitating photon-to-spin transduction in quantum networks. Yet, a systematic investigation of their fidelity in converting circularly polarized light (CPL) to exciton spin polarization as a function of excitation wavelength is lacking. Here, this work demonstrates using time-resolved transient absorption (TA) spectroscopy combined with density functional theory calculations that ZB CdSe NPLs exhibit wavelength-dependent CPL-induced spin polarization. The capacity of CPL to inject spin polarization is maximized for resonant excitation of band-edge valence-to-conduction band (VB/CB) transitions, and the degree to which CPL induces spin polarization can be modified for non-resonant excitation wavelengths as excitation occurs at k-points away from the Γ point from VB states with varying degrees of mixed heavy-hole (HH) and light-hole (LH) characters. Furthermore, it is highlighted that spin polarization within the LH exciton (LX) population created from resonant LH/CB excitation is retained upon LX → HH exciton (HX) relaxation due to the slow electron spin-flip rate (~1.1 ps) compared to the LH → HH inter-band relaxation rate (~200 fs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In-Situ Ligand-Induced Chirality Transfer in Emissive CdSe Nanoplatelets

Terminating semiconductor nanocrystals with chiral organic ligands can induce chiroptical properties that combine the chiral character of the ligands with the strong and tunable optical properties of the nanocrystal. However, the synthesis of such chiral-modified nanocrystals is currently limited by solvent incompatibility between polar chiral ligands and nonpolar traditional ligands, as well as by ligand dissolution behavior that ultimately compromises nanocrystal quality and the degree to which chiroptical properties can be manipulated. In this work, we demonstrate a single-step synthesis of chiral cadmium selenide (CdSe) nanoplatelets (NPLs) that eliminates the need for postsynthetic ligand exchange in aqueous solvents, resulting in highly emissive chiral CdSe NPLs. By directly incorporating chiral aminodecanoic acid ligands during synthesis, we achieve in situ ligand binding and chirality transfer to CdSe NPLs. This approach produces CdSe NPLs with high photoluminescence quantum efficiencies of 50% and circular dichroism dissymmetry factors (gCD) on the order of 10 –4 .

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

Ultrafast Carrier–Lattice Interactions and Interlayer Modulations of Bi 2 Se 3 by X-ray Free-Electron Laser Diffraction

We report as a 3D topological insulator, bismuth selenide (Bi 2 Se 3 ) has potential applications for electrically and optically controllable magnetic and optoelectronic devices. Understanding the coupling with its topological phase requires studying the interactions of carriers with the lattice on time scales down to the sub-picosecond regime. Here we investigate the ultrafast carrier-induced lattice contractions and interlayer modulations in Bi 2 Se 3 thin films by time-resolved diffraction using an X-ray free-electron laser. The lattice contraction depends on the carrier concentration and is followed by an interlayer expansion accompanied by oscillations. Using density functional theory (DFT) and the Lifshitz model, the initial contraction can be explained by van der Waals force modulation of the confined free carrier layers. Our theory suggests that band inversion, related to a topological phase transition, is modulated by the expansion of the interlayer distance. These results provide insights into the topological phase control by light-induced structural change on ultrafast timescales.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Evaporated CdSe for Efficient Polycrystalline CdSeTe Thin-Film Solar Cells

Recent progress has shown that alloying cadmium telluride (CdTe) with cadmium selenide (CdSe) to create a CdSexTe1-x (CdSeTe) gradient region can significantly boost the performance of polycrystalline CdSeTe thin-film solar cells. However, improper CdSeTe alloying might introduce problematic band alignment and deleterious voids at the front interface, limiting the benefit maximization of this technique. Here, we show that the CdSe layers deposited by thermal evaporation result in CdSeTe cells with a higher performance than the sputtered CdSe. This is because evaporated CdSe can avoid the formation of voids at the front interface, producing improved front junction quality with suppressed front junction nonradiative recombination. The champion cell using evaporated CdSe demonstrated a power conversion efficiency (PCE) of 19.7%, much higher than 18.1% in the cell using sputtered CdSe.

cadmium selenide↗
DOE OSTI2025

Telecom-Wavelength Single-Photon Emitters in Multilayer InSe

The development of robust and efficient single-photon emitters (SPEs) at telecom wavelengths is critical for advancements in quantum information science. Two-dimensional (2D) materials have recently emerged as promising sources for SPEs, owing to their high photon extraction efficiency, facile coupling to external fields, and seamless integration into photonic circuits. In this study, we demonstrate the creation of SPEs emitting in the 1000–1550 nm near-infrared range by coupling 2D indium selenide (InSe) with strain-inducing nanopillar arrays. The emission wavelength exhibits a strong dependence on the number of layers. Hanbury Brown and Twiss experiments conducted at 10 K reveal clear photon antibunching, confirming the single-photon nature of the emissions. In conclusion, density-functional-theory calculations and scanning-tunneling-microscopy analyses provide insights into the electronic structures and defect states, elucidating the origins of the SPEs.

2D Material↗
DOE OSTI2020

Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe–Organic van der Waals Heterostructures

Layered indium selenide (InSe) is an emerging two-dimensional semiconductor that has shown significant promise for high-performance transistors and photodetectors. The range of optoelectronic applications for InSe can potentially be broadened by forming mixed-dimensional van der Waals heterostructures with zero-dimensional molecular systems that are widely employed in organic electronics and photovoltaics. Here, we report the spatially resolved investigation of photoinduced charge separation between InSe and two molecules (C 70 and C 8 -BTBT) using scanning tunneling microscopy combined with laser illumination. We experimentally and computationally show that InSe forms type-II and type-I heterojunctions with C 70 and C 8 -BTBT, respectively, due to an interplay of charge transfer and dielectric screening at the interface. Laser-excited scanning tunneling spectroscopy reveals a ~0.25 eV decrease in the energy of the lowest unoccupied molecular orbital of C 70 with optical illumination. Furthermore, photoluminescence spectroscopy and Kelvin probe force microscopy indicate that electron transfer from InSe to C 70 in the type-II heterojunction induces a photovoltage that quantitatively matches the observed downshift in the tunneling spectra. In contrast, no significant changes are observed upon optical illumination in the type-I heterojunction formed between InSe and C 8 -BTBT. Density functional theory calculations further show that, despite the weak coupling between the molecular species and InSe, the band alignment of these mixed-dimensional heterostructures strongly differs from the one suggested by the ionization potential and electronic affinities of the isolated components. Self-energy-corrected density functional theory indicates that these effects are the result of the combination of charge redistribution at the interface and heterogeneous dielectric screening of the electron–electron interactions in the heterostructure. In addition to providing specific insight for mixed-dimensional InSe–organic van der Waals heterostructures, this work establishes a general experimental methodology for studying localized charge transfer at the molecular scale that is applicable to other photoactive nanoscale systems.

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

Near-Infrared Optical Gain of Colloidal Quantum Wells via Intraband Transitions

Tunable, unipolar, near-infrared intraband optical gain is demonstrated in semiconductor colloidal quantum wells, expanding the form and optical range for potential infrared applications. Atomically flat colloidal quantum wells of cadmium selenide display photoinduced absorption features in the near-infrared assigned to intraband (alternatively intersubband) transitions from the first to second electron subbands of the quantum wells. Under ultraviolet optical excitation, these same transitions from the first to second electron subbands are shown to exhibit stimulated emission, resulting in optical gain covering the near-infrared spectral region. The modal gain, bandwidth, and lifetime of this intraband gain are manipulated by using excitation energy, fluence, temperature, and surface chemistry. Unlike previous demonstrations of intraband optical gain in epitaxial quantum wells (e.g., quantum cascade lasers), the colloidal quantum wells are undoped. As a result, nearly thresholdless gain is in principle possible and limited in practice by the measurement of small optical losses of the samples in the near-infrared. Furthermore, the observations may be understood as a modified "quantum fountain" employing the valence band, a strategy that may be applied to many other materials.

Optical gain↗
DOE OSTI2021

Enhancement of Photovoltaic Current through Dark States in Donor–Acceptor Pairs of Tungsten–Based Transition Metal Di–Chalcogenides

As several photovoltaic materials experimentally approach the Shockley– Queisser limit, there has been a growing interest in unconventional materials and approaches with the potential to cross this efficiency barrier. One such candidate is dark state protection induced by the dipole–dipole interaction between molecular excited states. This phenomenon has been shown to significantly reduce carrier recombination rate and enhance photon-to-current conversion, in elementary models consisting of few interacting chromophore centers. Atomically thin 2D transition metal di-chalcogenides (TMDCs) have shown great potential for use as ultrathin photovoltaic materials in solar cells due to their favorable photon absorption and electronic transport properties. TMDC alloys exhibit tunable direct bandgaps and significant dipole moments. In this work, the dark state protection mechanism has been introduced to a TMDC based photovoltaic system with pure tungsten diselenide (WSe 2 ) as the acceptor material and the TMDC alloy tungsten sulfo-selenide (WSeS) as the donor material. Furthermore, our numerical model demonstrates the first application of the dark state protection mechanism to a photovoltaic material with a photon current enhancement of up to 35% and an ideal photon-to-current efficiency exceeding the Shockley–Queisser limit.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Critical Roles of Chalcogenide Anion on Strengthening Stability of Ni 2 Mo 6 Te 8 for Almost Exclusive Electrocatalysts Nitrate to Ammonia Conversion

Electrochemical hydrogenation of nitrate to ammonia using renewable electricity is a promising route for sustainability but lacks catalysts that can deliver balanced selectivity, activity, and durability. For this work, a new family of noble metal-free and high-performing Chevrel phase Ni 2 Mo 6 T 8 (T = S, Se, and Te) catalysts that have similar structural and textural properties and differ presumably only in chalcogenide anion is systematically studied. The side-by-side comparisons allow the uncovering of the critical roles of chalcogenide anions in impacting kinetic activities and long-term durability. The incorporation of anions with larger size and smaller electronegativity from sulfide to selenide and telluride invokes stronger inhibition of the otherwise competing hydrogen evolution reaction (HER) and steers the hydrogenation toward the selective formation of ammonia, thus improving both Faradic selectivity and the turnover frequency to high levels of 99.4% and 21.5 s –1 , respectively, on the Ni 2 Mo 6 Te 8 catalyst. More significantly, the bulkier anion in the Ni 2 Mo 6 T 8 catalyst kinetically inhibited the intercalation of electrolyte cations, a major degradation mechanism in the catalyst family examined here and delivered several times improved durability. Therefore, this study introduces novel active motifs for selective nitrate reduction and provides insights into the catalyst degradation mechanism and practical ways to improve durability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Increased Voltage in CdSe Solar Cells by Mitigation of Charge Carrier Trapping Due to Se Vacancies

Cadmium selenide (CdSe), with a 1.7 eV bandgap, is a promising high-bandgap semiconductor for tandem solar cells, yet device efficiencies are hindered by rapid minority carrier recombination. Here, in this study, polycrystalline CdSe solar cells are investigated using radiative emission spectroscopy, time-resolved photoluminescence, and density functional theory, revealing fast (sub-nanosecond) minority carrier trapping by selenium vacancy-related defect states with densities of (5–50) × 10 17 cm −3 , limiting carrier mobility and increasing recombination. By reducing absorber thickness to ≈0.5 µm, trapping effects are mitigated, achieving a record open-circuit voltage of 917 mV, a 165 mV improvement over prior reports. These findings clarify the role of Se vacancies in limiting CdSe solar cell performance and provide insights applicable to CdSe and CdSeTe thin-film photovoltaics. This work advances understanding of defect-mediated losses in II–VI semiconductors and suggests pathways for improving solar cell performance through defect control.

14 SOLAR ENERGY↗