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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 1,081 records · Page 60
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DOE OSTI2014

A boron nitride nanotube peapod thermal rectifier

The precise guidance of heat from one specific location to another is paramount in many industrial and commercial applications, including thermal management and thermoelectric generation. One of the cardinal requirements is a preferential conduction of thermal energy, also known as thermal rectification, in the materials. This study introduces a novel nanomaterial for rectifying heat—the boron nitride nanotube peapod thermal rectifier. Classical non-equilibrium molecular dynamics simulations are performed on this nanomaterial, and interestingly, the strength of the rectification phenomenon is dissimilar at different operating temperatures. This is due to the contingence of the thermal flux on the conductance at the localized region around the scatterer, which varies with temperature. The rectification performance of the peapod rectifier is inherently dependent on its asymmetry. Last but not least, the favourable rectifying direction in the nanomaterial is established.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

The excitonic effects in single and double-walled boron nitride nanotubes

The electronic structures and excitonic optical properties of single- and double-walled armchair boron nitride nanotubes (BNNTs) [e.g., (5,5) and (10,10), and (5,5)@(10,10)] are investigated within many-body Green's function and Bethe-Salpeter equation formalism. The first absorption peak of the double-walled nanotube has almost no shift compared with the single-walled (5,5) tube due to the strong optical transition in the double-walled tube that occurs within the inner (5,5) one. Dark and semi-dark excitonic states are detected in the lower energy region, stemming from the charge transfer between inner and outer tubes in the double-walled structure. Most interestingly, the charge transfer makes the electron and the hole reside in different tubes. Moreover, the excited electrons in the double-walled BNNT are able to transfer from the outer tube to the inner one, opposite to that which has been observed in double-walled carbon nanotubes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Field emission characteristics from graphene on hexagonal boron nitride

An attempt has been made to utilize uniquely high electron mobility of graphene on hexagonal boron nitride (h-BN) to electron emitter. The field emission property of graphene/h-BN/Si structure has shown enhanced threshold voltage and emission current, both of which are key to develop novel vacuum nanoelectronics devices. The field emission property was discussed along with the electronic structure of graphene investigated by Fowler-Nordheim plot and ultraviolet photoelectron spectroscopy. The result suggested that transferring graphene on h-BN modified its work function, which changed field emission mechanism. Our report opens up a possibility of graphene-based vacuum nanoelectronics devices with tuned work function.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Precipitation control and activation enhancement in boron-doped p{sup +}-BaSi{sub 2} films grown by molecular beam epitaxy

Precipitation free boron (B)-doped as-grown p{sup +}-BaSi{sub 2} layer is essential for the BaSi{sub 2} p-n junction solar cells. In this article, B-doped p-BaSi{sub 2} layers were grown by molecular beam epitaxy on Si(111) substrates, and the influence of substrate growth temperature (T{sub S}) and B temperature (T{sub B}) in the Knudsen cell crucible were investigated on the formation of B precipitates and the activation efficiency. The hole concentration, p, reached 1.0 × 10{sup 19 }cm{sup −3} at room temperature for T{sub S} = 600 and T{sub B} = 1550 °C. However, the activation rate of B was only 0.1%. Furthermore, the B precipitates were observed by transmission electron microscopy (TEM). When the T{sub S} was raised to 650 °C and the T{sub B} was decreased to 1350 °C, the p reached 6.8 × 10{sup 19 }cm{sup −3}, and the activation rate increased to more than 20%. No precipitation of B was also confirmed by TEM.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Multiple delta doping of single crystal cubic boron nitride films heteroepitaxially grown on (001)diamonds

Phase pure cubic boron nitride (c-BN) films have been epitaxially grown on (001) diamond substrates at 900 °C. The n-type doping of c-BN epitaxial films relies on the sequential growth of nominally undoped (p-) and Si doped (n-) layers with well-controlled thickness (down to several nanometer range) in the concept of multiple delta doping. The existence of nominally undoped c-BN overgrowth separates the Si doped layers, preventing Si dopant segregation that was observed for continuously doped epitaxial c-BN films. This strategy allows doping of c-BN films can be scaled up to multiple numbers of doped layers through atomic level control of the interface in the future electronic devices. Enhanced electronic transport properties with higher hall mobility (10{sup 2} cm{sup 2}/V s) have been demonstrated at room temperature as compared to the normally continuously Si doped c-BN films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

The paper presents the results of ab initio study of the opportunities for tuning the band structure, magnetic and transport properties of zigzag graphene nanoribbon (8-ZGNR) on hexagonal boron nitride (h-BN(0001)) semiconductor heterostructure by transverse electric field (E{sub ext}). This study was performed within the framework of the density functional theory (DFT) using Grimme's (DFT-D2) scheme. We established the critical values of E{sub ext} for the 8-ZGNR/h-BN(0001) heterostructure, thereby providing for semiconductor-halfmetal transition in one of electron spin configurations. This study also showed that the degeneration in energy of the localized edge states is removed when E{sub ext} is applied. In ZGNR/h-BN (0001) heterostructure, value of the splitting energy was higher than one in ZGNRs without substrate. We determined the effect of low E{sub ext} applied to the 8-ZGNR/h-BN (0001) semiconductor heterostructure on the preserved local magnetic moment (LMM) (0.3μ{sub B}) of edge carbon atoms. The transport properties of the 8-ZGNR/h-BN(0001) semiconductor heterostructure can be controlled using E{sub ext}. In particular, at a critical value of the positive potential, the electron mobility can increase to 7× 10{sup 5} cm{sup 2}/V s or remain at zero in the spin-up and spin-down electron subsystems, respectively. We established that magnetic moments (MMs), band gaps, and carrier mobility can be altered using E{sub ext}. These abilities enable the use of 8-ZGNR/h-BN(0001) semiconductor heterostructure in spintronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Fast pick up technique for high quality heterostructures of bilayer graphene and hexagonal boron nitride

We present a fast method to fabricate high quality heterostructure devices by picking up crystals of arbitrary sizes. Bilayer graphene is encapsulated with hexagonal boron nitride to demonstrate this approach, showing good electronic quality with mobilities ranging from 17 000 cm{sup 2} V{sup −1} s{sup −1} at room temperature to 49 000 cm{sup 2} V{sup −1} s{sup −1} at 4.2 K, and entering the quantum Hall regime below 0.5 T. This method provides a strong and useful tool for the fabrication of future high quality layered crystal devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electrical properties and electronic structure of Si-implanted hexagonal boron nitride films

Si ion implantation with a set of ion energies and ion doses was carried out to dope hexagonal boron nitride (hBN) thin films synthesized by radio-frequency magnetron sputtering. Hall effect measurements revealed n-type conduction with a low resistivity of 0.5 Ω cm at room temperature, corresponding to an electron concentration of 2.0 × 10{sup 19} cm{sup −3} and a mobility of 0.6 cm{sup 2}/V s. Temperature-dependent resistivity measurements in a wide temperature range from 50 to 800 K demonstrated two shallow donor levels in the hBN band gap induced by Si doping, which was in consistence with the theoretical calculation by density function theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Carbon doping induced peculiar transport properties of boron nitride nanoribbons p-n junctions

By applying nonequilibrium Green's function combined with density functional theory, we investigate the electronic transport properties of carbon-doped p-n nanojunction based on hexagonal boron nitride armchair nanoribbons. The calculated I-V curves show that both the center and edge doping systems present obvious negative differential resistance (NDR) behavior and excellent rectifying effect. At low positive bias, the edge doping systems possess better NDR performance with larger peak-to-valley ratio (∼10{sup 5}), while at negative bias, the obtained peak-to-valley ratio for both of the edge and center doping systems can reach the order of 10{sup 7}. Meanwhile, center doping systems present better rectifying performance than the edge doping ones, and giant rectification ratio up to 10{sup 6} can be obtained in a wide bias range. These outstanding transport properties are explained by the evolution of the transmission spectra and band structures with applied bias, together with molecular projected self-consistent Hamiltonian eigenvalues and eigenstates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Carbon nanotube quantum dots on hexagonal boron nitride

We report the fabrication details and low-temperature characteristics of carbon nanotube (CNT) quantum dots on flakes of hexagonal boron nitride (hBN) as substrate. We demonstrate that CNTs can be grown on hBN by standard chemical vapor deposition and that standard scanning electron microscopy imaging and lithography can be employed to fabricate nanoelectronic structures when using optimized parameters. This proof of concept paves the way to more complex devices on hBN, with more predictable and reproducible characteristics and electronic stability.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Structural and electronic properties of cubic boron nitride doped with zinc

Structural and electronic properties of Zn-doped cubic boron nitride (cBN) were investigated via first principle calculation based on density functional theory. Our simulation suggests that Zn can substitute for both B (Zn{sub B}) and N (Zn{sub N}) atom; Zn{sub B} is energetically favorable, and Zn{sub N} can only be prepared under B-rich conditions. Zn{sub B} induced a shallow acceptor level; however, the large difference in electronegativity between Zn and N makes the acceptor level strongly localized, which reduces effective carrier density. In the case of Zn{sub N}, both deep acceptor levels within band gap and shallow acceptor levels at the top of valence band were induced, which produced more free carriers than Zn{sub B}. The calculated results account for experimental results of enhanced electric conductivity of Zn-doped cBN films prepared under B-rich conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Defect induced plasticity and failure mechanism of boron nitride nanotubes under tension

The effects of Stone-Wales (SW) and vacancy defects on the failure behavior of boron nitride nanotubes (BNNTs) under tension are investigated using molecular dynamics simulations. The Tersoff-Brenner potential is used to model the atomic interaction and the temperature is maintained close to 300 K. The effect of a SW defect is studied by determining the failure strength and failure mechanism of nanotubes with different radii. In the case of a vacancy defect, the effect of an N-vacancy and a B-vacancy is studied separately. Nanotubes with different chiralities but similar diameter is considered first to evaluate the chirality dependence. The variation of failure strength with the radius is then studied by considering nanotubes of different diameters but same chirality. It is observed that the armchair BNNTs are extremely sensitive to defects, whereas the zigzag configurations are the least sensitive. In the case of pristine BNNTs, both armchair and zigzag nanotubes undergo brittle failure, whereas in the case of defective BNNTs, only the zigzag ones undergo brittle failure. An interesting defect induced plastic behavior is observed in defective armchair BNNTs. For this nanotube, the presence of a defect triggers mechanical relaxation by bond breaking along the closest zigzag helical path, with the defect as the nucleus. This mechanism results in a plastic failure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage

First-principles calculations are performed to investigate the adsorption of hydrogen onto Li-decorated hybrid boron nitride and graphene domains of (BN){sub x}C{sub 1−x} complexes with x = 1, 0.25, 0.5, 0.75, 0, and B{sub 0.125}C{sub 0.875}. The most stable adsorption sites for the nth hydrogen molecule in the lithium-decorated (BN){sub x}C{sub 1−x} complexes are systematically discussed. The most stable adsorption sites were affected by the charge localization, and the hydrogen molecules were favorably located above the C-C bonds beside the Li atom. The results show that the nitrogen atoms in the substrate planes could increase the hybridization between the 2p orbitals of Li and the orbitals of H{sub 2}. The results revealed that the (BN){sub x}C{sub 1−x} complexes not only have good thermal stability but they also exhibit a high hydrogen storage of 8.7% because of their dehydrogenation ability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Electronic and physico-chemical properties of nanometric boron delta-doped diamond structures

Heavily boron doped diamond epilayers with thicknesses ranging from 40 to less than 2 nm and buried between nominally undoped thicker layers have been grown in two different reactors. Two types of [100]-oriented single crystal diamond substrates were used after being characterized by X-ray white beam topography. The chemical composition and thickness of these so-called delta-doped structures have been studied by secondary ion mass spectrometry, transmission electron microscopy, and spectroscopic ellipsometry. Temperature-dependent Hall effect and four probe resistivity measurements have been performed on mesa-patterned Hall bars. The temperature dependence of the hole sheet carrier density and mobility has been investigated over a broad temperature range (6 K < T < 450 K). Depending on the sample, metallic or non-metallic behavior was observed. A hopping conduction mechanism with an anomalous hopping exponent was detected in the non-metallic samples. All metallic delta-doped layers exhibited the same mobility value, around 3.6 ± 0.8 cm{sup 2}/Vs, independently of the layer thickness and the substrate type. Comparison with previously published data and theoretical calculations showed that scattering by ionized impurities explained only partially this low common value. None of the delta-layers showed any sign of confinement-induced mobility enhancement, even for thicknesses lower than 2 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Light-induced degradation and metastable-state recovery with reaction kinetics modeling in boron-doped Czochralski silicon solar cells

Solar cells fabricated from boron-doped p-type Czochralski silicon suffer from light-induced degradation that can lower the conversion efficiency by up to 10% relative. When solar cells are exposed to temperatures between 100 °C and 200 °C under illumination, regeneration, in which the minority carrier lifetime is gradually recovered, occurs after the initial light-induced degradation. We studied the light-induced degradation and regeneration process using carrier injection within a design chamber and observed open-circuit voltage trends at various sample temperatures. We proposed a cyclic reaction kinetics model to more precisely analyze the degradation and recovery phenomenon. Our model incorporated the reaction paths that were not counted in the original model between the three states (annealed, degradation, and regeneration). We calculated a rate constant for each reaction path based on the proposed model, extracted an activation energy for each reaction using these rate constants at various temperatures, and calculated activation energies of redegradation and the stabilization reaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Boron-doped superlattices and Bragg mirrors in diamond

A periodic modulation of the boron doping level of single crystal diamond multilayers over more than three orders of magnitude during epitaxial growth by microwave plasma-enhanced chemical vapor deposition is shown to yield Bragg mirrors in the visible. The thicknesses and doping level of the individual layers were controlled by in situ spectroscopic ellipsometry, enabling to tune the reflectance peak to the wavelength range of diamond color centers, such as NV{sup 0} or NV{sup −}. The crystalline quality, periodicity, and sharpness of the doping transitions in these doping superlattices over tens of periods were confirmed by high resolution X-ray diffraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Elasticity and hardness of nano-polycrystalline boron nitrides: The apparent Hall-Petch effect

Nano-polycrystalline boron nitride (BN) is expected to replace diamond as a superhard and superstiff material. Although its hardening was reported, its elasticity remains unclear and the as-measured hardness could be significantly different from the true value due to the elastic recovery. In this study, we measured the longitudinal-wave elastic constant of nano-polycrystalline BNs using picosecond ultrasound spectroscopy and confirmed the elastic softening for small-grain BNs. We also measured Vickers and Knoop hardness for the same specimens and clarified the relationship between hardness and stiffness. The Vickers hardness significantly increased as the grain size decreased, while the Knoop hardness remained nearly unchanged. We attribute the apparent increase in Vickers hardness to the elastic recovery and propose a model to support this insight.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Growth and nucleation regimes in boron doped silicon by dynamical x-ray diffraction

The oxygen precipitation of highly (17.5 mΩ cm) and moderately (4.5 Ω cm) boron (B) doped silicon (Si) crystals at 780 °C is investigated by following in-situ the evolution of diffraction Pendellösung oscillations. All samples show an initial diffusion-driven growth process which may change over into Ostwald ripening. For the highly doped sample and involving a nucleation step at 450 °C for 30 h, the precipitate density ρ is enhanced by a factor of 8 as compared to the moderately doped sample. The influence of a high B concentration on ρ is dramatically higher for the samples directly heated to 780 °C, where an enhancement factor of 80 is found. Considering Ostwald ripening as a second growth regime reveals consistent ripening rates and surface energies σ with those found at 900 °C in a previous publication.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗