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At least 559 records · Page 31

Facile Oxide to Chalcogenide Conversion for Actinides Using the Boron–Chalcogen Mixture Method

Actinide chalcogenides are of interest for fundamental studies of the behavior of 5f electrons in actinides located in a soft ligand coordination environment. As actinides exhibit an extremely high affinity for oxygen, the synthesis of phase pure actinide chalcogenide materials free of oxide impurities is a great challenge and, moreover, requires the availability and use of oxygen free starting materials. Herein, we report a new method, the Boron-Chalcogen Mixture (BCM) method, for the synthesis of phase pure uranium chalcogenides based on the use of a boron/chalcogen mixture, where boron functions as an “oxygen sponge” to remove oxygen from an oxide precursor and where the elemental chalcogen effects transformation of the oxide precursor into an oxygen free chalcogenide reagent. Here, the boron oxide can be separated from the reaction mixture that is left to react to form the desired chalcogenide product. Several syntheses are presented that demonstrate the broad functionali-ty of the technique and thermodynamic calculations that show the underlying driving force are discussed. Specifically, three classes of chalcogenides that include both new (rare earth uranium sulfides and alkali-thorium thiophosphates) and previously reported compounds were prepared to validate the approach: binary uranium and thorium sulfides, oxide to sulfide transfor-mation in solid state reactions, and in situ generation of actinide chalcogenides in flux crystal growth reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Decoherence of $V^{–}_{B}$ spin defects in monoisotopic hexagonal boron nitride

Spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of flexible two-dimensional quantum sensing platforms. Here we rely on hBN crystals isotopically enriched with either 10 B or 11 B to investigate the isotope-dependent properties of a spin defect featuring a broadband photoluminescence signal in the near infrared. By analyzing the hyperfine structure of the spin defect while changing the boron isotope, we first confirm that it corresponds to the negatively charged boron-vacancy center ($V^{–}_{B}$). We then show that its spin coherence properties are slightly improved in 10B-enriched samples. This is supported by numerical simulations employing cluster correlation expansion methods, which reveal the importance of the hyperfine Fermi contact term for calculating the coherence time of point defects in hBN. Using cross-relaxation spectroscopy, we finally identify dark electron spin impurities as an additional source of decoherence. This work provides new insights into the properties of $V^{–}_{B}$ spin defects, which are valuable for the future development of hBN-based quantum sensing foils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Selective semihydrogenation of acetylene in ethylene using defect-rich boron nitride catalyst from flux reconstruction

Efficient removal of trace acetylene from ethylene streams is essential for producing polymer-grade ethylene, yet achieving highly selective semihydrogenation without over-hydrogenation remains a long-standing challenge. A key barrier is the lack of a simple, low-cost catalyst that can activate hydrogen effectively while preventing ethylene from reacting further. Here we show that defect-rich boron nitride, prepared through a straightforward flux reconstruction method, serves as a highly selective and metal-free catalyst for acetylene semihydrogenation. The catalyst contains abundant open boron and nitrogen sites that enable efficient hydrogen activation and rapid release of ethylene, thereby avoiding over-hydrogenation. Experiments combined with isotope labeling and theoretical analysis reveal that these defects lower the energy barrier for hydrogen activation while accelerating product desorption. Our findings demonstrate a scalable strategy for defect engineering in boron nitride and highlight its potential as a robust, sustainable alternative to metal-based catalysts in industrial ethylene purification.

Wang, Tao [Oak Ridge National Laboratory (ORNL), O↗

A multi-MeV alpha particle source via proton-boron fusion driven by a 10-GW tabletop laser

Nuclear fusion between protons and boron-11 nuclei has undergone a revival of interest thanks to the rapid progress in pulsed laser technology. Potential applications of such reaction range from controlled nuclear fusion to radiobiology and cancer therapy. A laser-driven fusion approach consists in the interaction of high-power, high-intensity pulses with H- and B-rich targets. We report on an experiment exploiting proton-boron fusion in CN-BN targets to obtain high-energy alpha particle beams (up to 5 MeV) using a very compact approach and a tabletop laser system with a peak power of ~10 GW, which can operate at high-repetition rate (up to 1 kHz). The secondary resonance in the cross section of proton-boron fusion (~150 keV in the center-of-mass frame) is exploited using a laser-based approach. The generated alpha particles are characterized in terms of energy, flux, and angular distribution using solid-state nuclear-track detectors, demonstrating a flux of ~10 5 particles per second at 10 Hz, and ~10 6 per second at 1 kHz. Hydrodynamic and particle-in-cell numerical simulations support our experimental findings. Potential impact of our approach on future spread of ultra-compact, multi-MeV alpha particle sources driven by moderate intensity (10 16 -10 17 W/cm 2 ) laser pulses is anticipated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations

Although diamondoids are broadly studied for their fundamental properties and applications, boron-nitride-based diamondoids are scarcely explored.In this report we predict the stability, electronic structure, and optical absorption spectra of six boron-nitride (BN) diamondoids with first-principles methods based on pseudopotential density functional theory and many-body perturbation methods implemented with a real-space formalism. We find that four of them are thermodynamically stable at room temperature, while B10N8H24 and B6N4H16 show thermodynamic instability in molecular dynamics simulations. With the GW approximation, we predicted the ionization energies and electron affinities of BN-diamondoids and find that the evolution of the electronic structure with size does not follow the same trend as diamondoids, owing to the unbalanced numbers of boron and nitrogen atoms. We show strong photoabsorption of BN-triamantane and BN-adamantane in the infrared and visible ranges and analyze the features of low-energy absorption by examining the characteristics of related orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Boronated holey graphene: a case of 2D ferromagnetic metal

In search of new candidates for two-dimensional ferromagnets, we consider boronated monolayer holey graphene (C 2 B), akin to recently synthesized and extensively studied nitrogenated monolayer holey graphene (C 2 N). In contrast to C 2 N which is semiconducting and nonmagnetic, our first-principles calculations show that C 2 B is metallic and ferromagnetic. The microscopic origin of this interesting behavior is found to be related to the hole doping of π–π* network of C–B which produces metallicity while the unpaired electron on the dangling bond of sp 2 hybridized state of two-coordinated B produces magnetism. Calculated cohesive energy of boronated holey graphene indicates that the formation of this structure is energetically feasible as is the case with its nitrogenated counterpart. The dynamic and thermal stability of the predicted boronated holey graphene are checked in terms of phonon calculations and finite temperature molecular dynamics simulations. We further investigate the electronic and magnetic properties of embedded transition-metal single atom and pairs on C 2 B and C 2 N structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solid-state hydrogen rich boron–nitrogen compounds for energy storage

Boron compounds have a rich history in energy storage applications, ranging from high energy fuels for advanced aircraft to hydrogen storage materials for fuel cell applications. In this paper we review some of the aspects of energy storage materials comprised of electron-poor boron materials combined with electron-rich nitrogen elements with the goal of moderate temperature release of hydrogen. The parent compounds of ammonium borohydride, ammonia borane, and diammoniate of diborane provide approaches for storing high gravimetric and volumetric densities of hydrogen. Here we provide a review with a historical perspective and current developments in the area of solid state B and N containing compounds. This review highlights developments in synthesis of ammonia borane and its derivatives over the last 80 years. Thermodynamics and kinetics of hydrogen release in the solid state are discussed. By changing either substituents on the boron and nitrogen atoms or the physical environment by embedding in mesoporous scaffolds, the thermodynamics can be modified to reduce the exothermicity of hydrogen release and minimize formation of volatile impurities. Several mechanistic studies are reviewed identifying the key distinctions between homopolar and heteropolar H 2 release. Strategies for economical and efficient regeneration of the hydrogen storage materials via chemical transformation are critically reviewed. The limited efficiency of these chemical regeneration has limited some of the potential applications.

25 ENERGY STORAGE↗

Boron-hyperdoped silicon for the selective oxidative dehydrogenation of propane to propylene

Boron containing catalysts have great potential in the oxidative dehydrogenation of propane. Herein, a series of 15, 25 and 42 at% boron-hyperdoped silicon catalysts synthesized by laser pyrolysis was studied. Here, boron-hyperdoped silicon samples showed >6 times higher propylene productivity than commercial h-BN at 450 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Atom vacancies and electronic transmission Stark effects in boron nanoflake junctions

Finite-sized boron nanomaterials have received little attention in comparison to their graphene-like 2D boron analogues. It is with systems of precise atomic structures where the electrical conductance can be most fruitfully analyzed at the fundamental level. To understand how conductance varies with respect to the electronic structure, and particularly with vacancies, we study finite-sized boron nanoflakes (BNFs) and closely examine their remarkable changes in physical properties. Unlike carbon-based materials, we find from non-equilibrium Green's functions density functional theory (NEGF-DFT) calculations that the charge transport of BNFs with 35–37 atoms is modulated by site-specific atomic vacancies. Here, the BNF with no vacancy (B 37 ) shows significantly lower conductivity (9.23 μS), than B 36 with one vacancy (46.1 μS), and lower still than with two vacancies (B 35 , 54.2 μS). From the thermopower function, these nanomaterials change from strong hole conductors to electron and back to hole conductors with the addition of each vacancy, from a doublet (B 37 ) to singlet (B 36 ) to doublet (B 35 ) ground state, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deterministic fabrication of highly reproducible monochromatic quantum emitters in hexagonal boron nitride

Quantum emitters in hexagonal boron nitride are important room temperature single-photon sources. However, conventional fabrication methods yield quantum emitters with dispersed and inconsistent spectral profiles, limiting their potential for practical quantum applications, which demand reproducible high quality single-photon sources. Here, we report the deterministic creation of highly reproducible monochromatic quantum emitters by applying carbon-ion implantation on freestanding hexagonal boron nitride flakes, while a carbon mask with suitable thickness was adapted to optimize the implantation results. Quantum emitters fabricated using this approach exhibited thermally limited monochromaticity, with an emission center wavelength of 590.7 ± 2.7 nm, a narrow full width at half maximum of 7.1 ± 1.7 nm, an emission rate of 1 MHz without optical engineering, and exceptional stability under ambient conditions. Density functional theory calculations and scanning transmission electron microscopy suggest that these emitters are comprised of boron centered carbon tetramers. This method provides a reliable single-photon source for optical quantum computing and potential future industry-scale applications.

Hua, Muchuan [Argonne National Laboratory (ANL), A↗

High-efficiency selective boron emitter formed by wet chemical etch-back for n -type screen-printed Si solar cells

Front metal contact induced recombination and resistance are major efficiency limiting factors of large-area screen-printed n-type front junction Si solar cells with homogeneous emitter and tunnel oxide passivated back contact (TOPCON). Here, this paper shows the development of a selective boron emitter (p + /p ++ ) formed by a screen-printed resist masking and wet chemical etch-back process, which first grows a porous Si layer and subsequently removes it. Various wet-chemical solutions for forming porous Si layer are investigated. An industrial compatible process with sodium nitrite (NaNO 2 ) catalyst is developed to uniformly etch-back the ~47 Ω/ atmospheric pressure chemical vapor deposited heavily doped boron emitter to ~135 Ω/ by growing a 320 nm porous Si layer within 3 min and subsequently removing it. After etching back, the boron emitter was subjected to a thermal oxidation to lower the surface concentration and the emitter saturation current density J 0e . Various etched-back emitters were evaluated by measuring J 0e on symmetric test structures with atomic layer deposited aluminum oxide (Al 2 O 3 ) passivation. Very low J 0e of 21, 14, and 9 fA/cm 2 were obtained for the 120, 150, and 180 Ω/ etched-back emitters, respectively. A solar cell with a selective emitter (65/180 Ω/ ) formed by this etch-back technology and with an Al/Ag contact on the front and TOPCON on the back gave an open-circuit voltage (V oc ) of 682.8 mV and efficiency of 21.04% on n-type Czochralski Si wafer. Finally, this demonstrates the potential of this technology for next generation high-efficiency industrial n-type Si solar cells.

14 SOLAR ENERGY↗

Probing carbon impurities in hexagonal boron nitride epilayers

In this paper, carbon doped hexagonal boron nitride epilayers have been grown by metal organic chemical vapor deposition. Photocurrent excitation spectroscopy has been utilized to probe the energy levels associated with carbon impurities in hexagonal boron nitride (h-BN). The observed transition peaks in photocurrent excitation spectra correspond well to the energy positions of the bandgap, substitutional donors (C B , carbon impurities occupying boron sites), and substitutional acceptors (C N , carbon impurities occupying nitrogen sites). From the observed transition peak positions, the derived energy level of C B donors in h-BN is E D ~ 0.45 eV, which agrees well with the value deduced from the temperature dependent electrical resistivity. The present study further confirms that the room temperature bandgap of h-BN is about 6.42–6.45 eV, and the C N deep acceptors have an energy level of about 2.2–2.3 eV. Finally, the results also infer that carbon doping introduces both shallow donors (C B ) and deep acceptors (C N ) via self-compensation, and the energy level of carbon donors appears to be too deep to enable carbon as a viable candidate as an n-type dopant in h-BN epilayers.

36 MATERIALS SCIENCE↗

Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium

We study the effects of deuterium irradiation on D-uptake by simultaneously boronized, lithiated, oxidized, and deuterated carbon surfaces. We present analysis of the bonding chemistry of D for various concentrations of boron, lithium, oxygen, and deuterium on carbon surfaces using molecular dynamics with reactive force field potentials, which are here adapted to include the interaction of boron and lithium. We calculate D retention and sputtering yields of each constituent of the Li-C-B-O mixture and discuss the role of oxygen in these processes. The extent of the qualitative agreement between new experimental data for B-C-O-D obtained in this paper and computational data is provided. As in the case of the Li-C-O system, comparative studies where experimental and computational data complement each other (in this case on the B-Li-C-O system) provide deeper insights into the mechanisms behind the role that O plays in the retention of D, a relevant issue in fusion machines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in B As . We find that As B antisites, boron-related defects such as V B , B As , and B i -V B complexes, and antisite pairs are the dominant intrinsic defects. Native B As is expected to exhibit p-type conduction due to the acceptor-type characteristics of V B and BAs. Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. Be B , Si As , and Ge As are suggested to be excellent shallow acceptors with low ionization energy (<0.03 eV) and negligible compensation by other point defects considered here. Yet, donors such as Se As , Te As Si B , and Ge B have a relatively large ionization energy (~0.15 eV) and are likely to be passivated by native defects such as B As and V B , as well as C As , H i , and H B . The hole and electron doping asymmetry originates from the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.

36 MATERIALS SCIENCE↗

Consequences of sp 2 –sp 3 boron isomerization in supercooled liquid borates

In this study, time-resolved high-energy synchrotron x-ray total scattering measurements on supercooled molten lithium metaborate (LiBO 2 ) reveal an isomerization reaction involving conversion of trigonal sp 2 boron to tetrahedral sp 3 boron during quenching and glass formation. Van't Hoff analysis yields an accurate enthalpy change, ΔH = 21(1) kJ mol –1 boron, from which we develop an analytical model for the sp 3 isomer fraction and its contribution to configurational heat capacity (C p conf ) and entropy as a function of temperature and composition. Isomerization constitutes 40% of the total calorimetric C p conf at the glass transition for LiBO 2 and directly contributes to the observed rise in liquid fragility with the lithium content.

74 ATOMIC AND MOLECULAR PHYSICS↗

Deformation of binary and boron-doped Ni 3 Al alloys at high pressures studied with synchrotron x-ray diffraction

In situ x-ray synchrotron diffraction experiments were carried out on nickel-based high-strength superalloys under pressure to understand their deformation mechanism using a diamond anvil cell (DAC). Radial x-ray diffraction determines the room-temperature equations of state and yield strengths of binary Ni 3 Al alloy and 500 ppm boron-doped Ni 3 Al to pressures of 20 and 46 GPa, respectively. Crystallographic preferred orientations observed in these superalloys due to anisotropic stress field in DAC indicate the onset of plastic deformation. Inverse pole figure analysis reveals that the underlying deformation mechanisms change from an octahedral slip to a simultaneous activation of octahedral and cube slips upon doping with boron. The yield-strength values were found to increase with pressure and are comparable to those determined from axial diffraction experiments. The results indicate that the yield strength of Ni 3 Al:B is about 0.5 GPa higher (at pressures below 20 GPa) due to grain boundary strengthening by boron. It is shown that due to high elastic anisotropy of Ni 3 Al alloy, the yield-strength estimations from diffraction experiments strongly depend on the micromechanical model used to convert the measured elastic strains into stresses.

42 ENGINEERING↗

Large microwave inductance of granular boron-doped diamond superconducting films

Boron-doped diamond granular thin films are known to exhibit superconductivity with an optimal critical temperature of T c =7.2 K. Here, we report the measured in-plane complex surface impedance of boron-doped diamond films in the microwave frequency range using a resonant technique. Experimentally measured inductance values are in good agreement with estimates obtained from the normal state sheet resistance of the material. Additionally, the magnetic penetration depth temperature dependence is consistent with that of a fully gapped s-wave superconductor. Boron-doped diamond films should find application where high kinetic inductance is needed, such as microwave kinetic inductance detectors and quantum impedance devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ultrasensitive gas detection of large-area boron-doped graphene

Significance The gas-sensing performance of graphene could be remarkably enhanced by incorporating dopants into its lattice based on theoretical calculations. However, to date, experimental progress on boron-doped graphene (BG) is still very scarce. Here, we achieved the controlled growth of large-area, high-crystallinity BG sheets and shed light on their electronic features associated with boron dopants at the atomic scale. As a proof-of-concept, it is demonstrated that boron doping in graphene could lead to a much enhanced sensitivity when detecting toxic gases (e.g. NO 2 ). Our results will open up new avenues for developing high-performance sensors able to detect trace amount of molecules. In addition, other new fascinating properties can be exploited based on as-synthesized large-area BG sheets.

36 MATERIALS SCIENCE↗