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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 OSTI2015

A template-free solvent-mediated synthesis of high surface area boron nitride nanosheets for aerobic oxidative desulfurization

Hexagonal boron nitride nanosheets (h-BNNs) with rather high specific surface area (SSA) are important two-dimensional layer-structured materials. Here in this study, a solvent-mediated synthesis of h-BNNs revealed a template-free lattice plane control strategy that induced high SSA nanoporous structured h-BNNs with outstanding aerobic oxidative desulfurization performance.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermal transport across few-layer boron nitride encased by silica

Two dimensional hexagonal boron nitride (h-BN) attracted attention for use in applications. Using equilibrium molecular dynamics, we examine the phonon transport in few-layer h-BN encased by silica (SiO{sub 2}). We report large interfacial thermal resistances, of about 2.2 × 10{sup −8} m{sup 2} K W{sup −1}, which are not sensitive to the number of h-BN layers or the SiO{sub 2} crystallinity. The h-BN/SiO{sub 2} superlattices exhibit ultra-low thermal conductivities across layers, as low as 0.3 W/m K. They are structurally stable up to 2000 K while retaining the low-thermal conductivity attributes. Our simulations indicate that incorporation of h-BN layers and nanoparticles in silica could establish thermal barriers and heat spreading paths, useful for high performance coatings and electronic device applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Boron nitride composites

According to one embodiment, a composite product includes: a matrix material including hexagonal boron nitride and one or more borate binders; and a plurality of cubic boron nitride particles dispersed in the matrix material. According to another embodiment, a composite product includes: a matrix material including hexagonal boron nitride and amorphous boron nitride; and a plurality of cubic boron nitride particles dispersed in the matrix material.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Anomalous thermal conductivity of monolayer boron nitride

In this paper, we use nonequilibrium molecular dynamics modeling to investigate the thermal properties of monolayer hexagonal boron nitride nanoribbons under uniaxial strain along their longitudinal axis. Our simulations predict that hexagonal boron nitride shows an anomalous thermal response to the applied uniaxial strain. Contrary to three dimensional materials, under uniaxial stretching, the thermal conductivity of boron nitride nanoribbons first increases rather than decreasing until it reaches its peak value and then starts decreasing. Under compressive strain, the thermal conductivity of monolayer boron nitride ribbons monolithically reduces rather than increasing. We use phonon spectrum and dispersion curves to investigate the mechanism responsible for the unexpected behavior. Our molecular dynamics modeling and density functional theory results show that application of longitudinal tensile strain leads to the reduction of the group velocities of longitudinal and transverse acoustic modes. Such a phonon softening mechanism acts to reduce the thermal conductivity of the nanoribbons. On the other hand, a significant increase in the group velocity (stiffening) of the flexural acoustic modes is observed, which counteracts the phonon softening effects of the longitudinal and transverse modes. The total thermal conductivity of the ribbons is a result of competition between these two mechanisms. At low tensile strain, the stiffening mechanism overcomes the softening mechanism which leads to an increase in the thermal conductivity. At higher tensile strain, the softening mechanism supersedes the stiffening and the thermal conductivity slightly reduces. Our simulations show that the decrease in the thermal conductivity under compressive strain is attributed to the formation of buckling defects which reduces the phonon mean free path.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Interlayer coupling enhancement in graphene/hexagonal boron nitride heterostructures by intercalated defects or vacancies

Hexagonal boron nitride (hBN), a remarkable material with a two-dimensional atomic crystal structure, has the potential to fabricate heterostructures with unusual properties. We perform first-principles calculations to determine whether intercalated metal atoms and vacancies can mediate interfacial coupling and influence the structural and electronic properties of the graphene/hBN heterostructure. Metal impurity atoms (Li, K, Cr, Mn, Co, and Cu), acting as extrinsic defects between the graphene and hBN sheets, produce n-doped graphene. We also consider intrinsic vacancy defects and find that a boron monovacancy in hBN acts as a magnetic dopant for graphene, whereas a nitrogen monovacancy in hBN serves as a nonmagnetic dopant for graphene. In contrast, the smallest triangular vacancy defects in hBN are unlikely to result in significant changes in the electronic transport of graphene. Our findings reveal that a hBN layer with some vacancies or metal impurities enhances the interlayer coupling in the graphene/hBN heterostructure with respect to charge doping and electron scattering.

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

In situ nanoscale imaging of moiré superlattices in twisted van der Waals heterostructures

Abstract Direct visualization of nanometer-scale properties of moiré superlattices in van der Waals heterostructure devices is a critically needed diagnostic tool for study of the electronic and optical phenomena induced by the periodic variation of atomic structure in these complex systems. Conventional imaging methods are destructive and insensitive to the buried device geometries, preventing practical inspection. Here we report a versatile scanning probe microscopy employing infrared light for imaging moiré superlattices of twisted bilayers graphene encapsulated by hexagonal boron nitride. We map the pattern using the scattering dynamics of phonon polaritons launched in hexagonal boron nitride capping layers via its interaction with the buried moiré superlattices. We explore the origin of the double-line features imaged and show the mechanism of the underlying effective phase change of the phonon polariton reflectance at domain walls. The nano-imaging tool developed provides a non-destructive analytical approach to elucidate the complex physics of moiré engineered heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Definition of polaritonic fluctuations in natural hyperbolic media

The discovery of photonic hyperbolic dispersion surfaces in certain van der Waals bonded solids, such as hexagonal boron nitride and bismuth selenide (a topological insulator), offers intriguing possibilities for creating strongly modified light-matter interactions. However, open problems exist in quantifying electromagnetic field fluctuations in these media, complicating typical approaches for modeling photonic characteristics. Here, we address this issue by linking the identifying traits of hyperbolic response to a coupling between longitudinal and transverse fields that cannot occur in isotropic media. This description allows us to formulate a gauge theoretic description of the influence of hyperbolic response on electromagnetic fluctuations without explicitly imposing a characteristic size (model of nonlocality)—leading to formally bounded expressions so long as material absorption is included. We then apply this framework to two exemplary areas: the optical sum rule for modified spontaneous emission enhancement in a general uniaxial medium and thermal electromagnetic field fluctuations in hexagonal boron nitride and bismuth selenide. We find that while the sum rule is satisfied, it does not constrain the enhancement of light-matter interactions in either case. Here, we also show that both hexagonal boron nitride and bismuth selenide possess broad spectral regions where the magnitude of electromagnetic field fluctuations are over 120 times larger, and over 800 times larger along specific angular directions, than they are in vacuum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Transforming Boron Carbon Nitride: A Carbon-to-Oxygen Switch to Boost Propane Oxidative Dehydrogenation

Hexagonal boron nitride (h-BN) catalysts exhibit high alkene selectivity in the oxidative dehydrogenation of propane (ODHP). Nevertheless, the conversion-selectivity trade-off persisted primarily due to the low density of oxygen-containing boron active species, while simple and controllable modification strategies for h-BN still face challenges. Herein, we developed an in situ carbon-to-oxygen switch strategy within a tailored boron carbon nitride (BCN) framework, in which uniformly embedded B–C 3 were transformed into B–O 3 via oxidative treatment (denoted as BNO x ). The structural evolution from B–C 3 to B–O 3 was well characterized by spectroscopy and soft X-ray absorption techniques. The resulting BNO x catalysts, enriched with B–O 3 units, demonstrated performance in ODHP, achieving a propane conversion of 50.4% with 32.7% olefin yield at 500 °C. Density functional theory (DFT) calculations confirmed that B–O 3 species preferentially lower activation barriers, rendering the process thermodynamically more favorable. In conclusion, this work introduced an in situ reconstruction method for atomic-level heteroatom-engineered h-BN catalysts, opening an avenue for advanced catalyst design across energy conversion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis

Taming interfacial electronic effects on Pt nanoparticles modulated by their concomitants has emerged as an intriguing approach to optimize Pt catalytic performance. Here, we report Pt nanoparticles assembled on vacancy-abundant hexagonal boron nitride nanosheets and their use as a model catalyst to embrace an interfacial electronic effect on Pt induced by the nanosheets with N-vacancies and B-vacancies for superior CO oxidation catalysis. Experimental results indicate that strong interaction exists between Pt and the vacancies. Bader charge analysis shows that with Pt on B-vacancies, the nanosheets serve as a Lewis acid to accept electrons from Pt, and on the contrary, when Pt sits on N-vacancies, the nanosheets act as a Lewis base for donating electrons to Pt. The overall-electronic effect demonstrates an electron-rich feature of Pt after assembling on hexagonal boron nitride nanosheets. Such an interfacial electronic effect makes Pt favour the adsorption of O 2 , alleviating CO poisoning and promoting the catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Tailoring N-Terminated Defective Edges of Porous Boron Nitride for Enhanced Aerobic Catalysis

Tailoring terminated edge of hexagonal boron nitride (h–BN) for enhancing catalysis has turned to be an imperative for the rational design of a highly active aerobic catalyst. Herein, a tailoring N–terminated porous BN (P–BN) strategy is reported with a zinc (Zn) salt as a dual–functional template. The Zn salt acts as both an in situ template and an N–terminated defective edges directing agent. The zinc salt template turns to Zn nanoparticles (Zn NPs) and functions as physical spacers, which are subsequently removed at a higher temperature, for producing P–BN, whose high surface area is high to 1579 m 2 g –1 . Moreover, because of the lower electronegativity of Zn, boron (B) atoms are partly replaced by Zn atoms and ultimately preferred to N–terminated edges with the volatilization of Zn NPs. Owing to the moderate dissociative energy of oxygen atoms on N–terminated edges, the N–terminated edges are proved to be the origin of an enhanced aerobic catalytic activity by density functional theory (DFT) calculations. Furthermore, the DFT calculation result is experimentally verified.

2D↗
DOE OSTI2024

Strong electron–phonon coupling in magic-angle twisted bilayer graphene

The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked considerable research interest. However, despite the dedication of intensive experimental efforts and the proposal of several possible pairing mechanisms, the origin of its superconductivity remains elusive. Here, by utilizing angle-resolved photoemission spectroscopy with micrometre spatial resolution, we reveal flat-band replicas in superconducting MATBG, where MATBG is unaligned with its hexagonal boron nitride substrate. These replicas show uniform energy spacing, approximately 150 ± 15 meV apart, indicative of strong electron–boson coupling. Strikingly, these replicas are absent in non-superconducting twisted bilayer graphene (TBG) systems, either when MATBG is aligned to hexagonal boron nitride or when TBG deviates from the magic angle. Calculations suggest that the formation of these flat-band replicas in superconducting MATBG are attributed to the strong coupling between flat-band electrons and an optical phonon mode at the graphene K point, facilitated by intervalley scattering. These findings, although they do not necessarily put electron–phonon coupling as the main driving force for the superconductivity in MATBG, unravel the electronic structure inherent in superconducting MATBG, thereby providing crucial information for understanding the unusual electronic landscape from which its superconductivity is derived.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Controlled Gas Exfoliation of Boron Nitride into Few-Layered Nanosheets

The controlled exfoliation of hexagonal boron nitride (h-BN) into single- or few-layered nanosheets remains a grand challenge and becomes the bottleneck to essential studies and applications of h-BN. Here, we present an efficient strategy for the scalable synthesis of few-layered h-BN nanosheets (BNNS) via a novel gas exfoliation of bulk h-BN in liquid N 2 (L-N 2 ). The essence of this strategy lies in the combination of a high temperature triggered expansion of bulk h-BN and the cryogenic L-N 2 gasification to exfoliate the h-BN. The produced BNNS after ten cycles (BNNS-10) consisted primarily of fewer than five atomic layers with high a mass yield of 16~20%. N 2 sorption and desorption isotherms show that the BNNS-10 exhibited a much higher specific surface area of 278 m 2 /g –1 than that of bulk BN (10 m 2 /g –1 ). Through the investigation of the exfoliated intermediates combined with a theoretical calculation, we found that the huge temperature variation initiates the expansion and curling of the bulk h-BN. Subseqently, the L-N 2 penetrates into the interlayers of h-BN along the curling edge, followed by an immediate drastic gasification of L-N 2 , further peeling off h-BN. In conclusion, this novel gas exfoliation of high surface area BNNS not only opens up potential opportunities for wide applications, but also can be extended to produce other layered materials with high yeilds.

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

HCOOH Decomposition on Sub-Nanometer Pd 6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles

The catalytic properties of a hexagonal boron nitride- (h-BN) supported Pd 6 sub-nanometer cluster in the context of formic acid (HCOOH) decomposition were studied by means of periodic Density Functional Theory (DFT) calculations. The effect of support defectivity – boron (h-B v N) and nitrogen (h-BN v ) monovacancies – on the competition between the formate (HCOO)- and carboxyl (COOH)-mediated decomposition pathways was analyzed. Defects are responsible for charge-transfer leading to a positively or negatively charged cluster, and open new reactive channels in which vacancy-mediated dehydrogenation pathways can occur. Pd 6 cluster reconstructions, induced by the adsorption of reaction intermediates and by the presence of monovacancies in the support, greatly stabilize the formation of CO from COOH, which could drastically decrease the selectivity towards hydrogen production. Here, a simplified descriptor-based analysis, based on selected thermochemical quantities calculated on charged cluster models, suggests that Pd 6 sub-nanometer clusters supported on pristine h-BN and h-BN v can be more selective than Pd 6 supported on defective h-B v N towards HCOOH dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Boron nitride composites

According to one embodiment, a composite product includes hexagonal boron nitride (hBN), and a plurality of cubic boron nitride (cBN) particles, wherein the plurality of cBN particles are dispersed in a matrix of the hBN. According to another embodiment, a composite product includes a plurality of cBN particles, and one or more borate-containing binders.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlated insulating phases of twisted bilayer graphene at commensurate filling fractions: A Hartree-Fock study

Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. Iin this work, we use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $\textit{ν}$ = 0 , or four electrons per moiré cell) and at $\textit{ν}$ = –1/4 and –1/2 (three and two electrons per cell, respectively) and the $C_2\mathcal{T}$ symmetry-broken state at $\textit{ν}$ = –3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $\textit{ν}$ into $C_2\mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Toward achieving cost-effective hexagonal BN semi-bulk crystals and BN neutron detectors via halide vapor phase epitaxy

Presently, thermal neutron detectors fabricated from boron-10 enriched hexagonal boron nitride (h-10BN) ultrawide bandgap semiconductor grown by metal organic chemical vapor deposition (MOCVD) hold the record high detection efficiency among all solid-state detectors at 59%. To overcome the short comings of MOCVD growth, including inherently low growth rate and unavoidable impurities such as carbon in metal organic source, we demonstrate here the growth of natural hexagonal boron nitride (h-BN) semi-bulk wafers using halide vapor phase epitaxy (HVPE), which is an established technique for producing GaN semi-bulk crystals at a high growth rate. Electrical transport characterization results revealed that these HVPE grown materials possess an electrical resistivity of 1 × 1013 Ω cm, and a charge carrier mobility and lifetime product of 2 × 10−4 cm2/V s. Detectors fabricated from a 100 μm thick h-BN wafer have demonstrated a thermal neutron detection efficiency of 20%, corresponding to a charge collection efficiency of ∼60% at an operating voltage of 500 V. This initial demonstration opens the door for mass producing high efficiency h-BN semiconductor neutron detectors at a reduced cost, which could create unprecedented applications in nuclear energy, national security, nuclear waste monitoring and management, the health care industry, and material sciences.

Physics↗
DOE OSTI2016

Characterization of a cold cathode Penning ion source for the implantation of noble gases beneath 2D monolayers on metals: Ions and neutrals

Argon ion kinetic energy spectra at different discharge voltages (between 480 and 600 V) of a commercial cold cathode ion source IQP10/63 are reported. The high kinetic energy cut-off depends on the discharge voltage and the corresponding plasma potential due to excess positive charges which is found to be about 136 V. Exposure of single layer hexagonal boron nitride on rhodium to the beam of the ion source leads to the formation of nanotents, i.e., stable atomic protrusions. A positive bias voltage is applied to the target sample to block the positive ions produced by the ion source. However, application of a positive bias potential (800 eV), which is higher than the kinetic energy cut-off, still allows the formation of nanotents and its observation with scanning tunneling microscopy. This indicates that the ion source also produces neutral atoms with kinetic energies higher than the penetration threshold across a single layer of hexagonal boron nitride.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Intrinsic quantized anomalous Hall effect in a moiré heterostructure

The quantum anomalous Hall (QAH) effect combines topology and magnetism to produce precisely quantized Hall resistance at zero magnetic field. We report the observation of a QAH effect in twisted bilayer graphene aligned to hexagonal boron nitride. The effect is driven by intrinsic strong interactions, which polarize the electrons into a single spin- and valley-resolved moiré miniband with Chern number C = 1. In contrast to magnetically doped systems, the measured transport energy gap is larger than the Curie temperature for magnetic ordering, and quantization to within 0.1% of the von Klitzing constant persists to temperatures of several kelvin at zero magnetic field. Electrical currents as small as 1 nanoampere controllably switch the magnetic order between states of opposite polarization, forming an electrically rewritable magnetic memory.

Science & Technology - Other Topics↗