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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electronic and magnetic properties of yttrium-doped silicon carbide nanotubes: Density functional theory investigations

The electronic structure of yttrium-doped Silicon Carbide Nanotubes has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom is bonded strongly on the surface of the nanotube with a binding energy of 2.37 eV and prefers to stay on the hollow site at a distance of around 2.25 Å from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 µ{sub B} due to influence of Y atom on the surface. There is strong hybridization between d orbital of Y with p orbital of Si and C causing a charge transfer from d orbital of the Y atom to the tube. The Fermi level is shifted towards higher energy with finite Density of States for only upspin channel making the system half metallic and magnetic which may have application in spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand the behavior of helium in ZrC matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Strong visible electroluminescence from silicon nanocrystals embedded in a silicon carbide film

We report the strong visible light emission from silicon (Si) nanocrystals (NCs) embedded in a Si carbide (SiC) film. Compared to Si NC light-emitting diode (LED) by employing the Si nitride (SiN{sub x}) film as a surrounding matrix, the turn-on voltage of the Si NC LED with the SiC film was significantly decreased by 4 V. This was attributed to a smaller barrier height for injecting the electrons into the Si NCs due to a smaller band gap of SiC film than a SiN{sub x} film. The electroluminescence spectra increases with increasing forward voltage, indicating that the electrons are efficiently injected into the Si NCs in the SiC film. The light output power shows a linear increase with increasing forward voltage. The light emission originated from the Si NCs in a SiC film was quite uniform. The power efficiency of the Si NC LED with the SiC film was 1.56 times larger than that of the Si NC LED with the SiN{sub x} film. The Si NCs in a SiC film show unique advantages and are a promising candidate for application in optical devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Silicon carbide: A unique platform for metal-oxide-semiconductor physics

A sustainable energy future requires power electronics that can enable significantly higher efficiencies in the generation, distribution, and usage of electrical energy. Silicon carbide (4H-SiC) is one of the most technologically advanced wide bandgap semiconductor that can outperform conventional silicon in terms of power handling, maximum operating temperature, and power conversion efficiency in power modules. While SiC Schottky diode is a mature technology, SiC power Metal Oxide Semiconductor Field Effect Transistors are relatively novel and there is large room for performance improvement. Specifically, major initiatives are under way to improve the inversion channel mobility and gate oxide stability in order to further reduce the on-resistance and enhance the gate reliability. Both problems relate to the defects near the SiO{sub 2}/SiC interface, which have been the focus of intensive studies for more than a decade. Here we review research on the SiC MOS physics and technology, including its brief history, the state-of-art, and the latest progress in this field. We focus on the two main scientific problems, namely, low channel mobility and bias temperature instability. The possible mechanisms behind these issues are discussed at the device physics level as well as the atomic scale, with the support of published physical analysis and theoretical studies results. Some of the most exciting recent progress in interface engineering for improving the channel mobility and fundamental understanding of channel transport is reviewed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The influence of hydrogen on the chemical, mechanical, optical/electronic, and electrical transport properties of amorphous hydrogenated boron carbide

Because of its high electrical resistivity, low dielectric constant (κ), high thermal neutron capture cross section, and robust chemical, thermal, and mechanical properties, amorphous hydrogenated boron carbide (a-B{sub x}C:H{sub y}) has garnered interest as a material for low-κ dielectric and solid-state neutron detection applications. Herein, we investigate the relationships between chemical structure (atomic concentration B, C, H, and O), physical/mechanical properties (density, porosity, hardness, and Young's modulus), electronic structure [band gap, Urbach energy (E{sub U}), and Tauc parameter (B{sup 1/2})], optical/dielectric properties (frequency-dependent dielectric constant), and electrical transport properties (resistivity and leakage current) through the analysis of a large series of a-B{sub x}C:H{sub y} thin films grown by plasma-enhanced chemical vapor deposition from ortho-carborane. The resulting films exhibit a wide range of properties including H concentration from 10% to 45%, density from 0.9 to 2.3 g/cm{sup 3}, Young's modulus from 10 to 340 GPa, band gap from 1.7 to 3.8 eV, Urbach energy from 0.1 to 0.7 eV, dielectric constant from 3.1 to 7.6, and electrical resistivity from 10{sup 10} to 10{sup 15} Ω cm. Hydrogen concentration is found to correlate directly with thin-film density, and both are used to map and explain the other material properties. Hardness and Young's modulus exhibit a direct power law relationship with density above ∼1.3 g/cm{sup 3} (or below ∼35% H), below which they plateau, providing evidence for a rigidity percolation threshold. An increase in band gap and decrease in dielectric constant with increasing H concentration are explained by a decrease in network connectivity as well as mass/electron density. An increase in disorder, as measured by the parameters E{sub U} and B{sup 1/2}, with increasing H concentration is explained by the release of strain in the network and associated decrease in structural disorder. All of these correlations in a-B{sub x}C:H{sub y} are found to be very similar to those observed in amorphous hydrogenated silicon (a-Si:H), which suggests parallels between the influence of hydrogenation on their material properties and possible avenues for optimization. Finally, an increase in electrical resistivity with increasing H at <35 at. % H concentration is explained, not by disorder as in a-Si:H, but rather by a lower rate of hopping associated with a lower density of sites, assuming a variable range hopping mechanism interpreted in the framework of percolation theory.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Negative bias-and-temperature stress-assisted activation of oxygen-vacancy hole traps in 4H-silicon carbide metal-oxide-semiconductor field-effect transistors

We use hybrid-functional density functional theory-based Charge Transition Levels (CTLs) to study the electrical activity of near-interfacial oxygen vacancies located in the oxide side of 4H-Silicon Carbide (4H-SiC) power Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs). Based on the “amorphousness” of their local atomic environment, oxygen vacancies are shown to introduce their CTLs either within (permanently electrically active) or outside of (electrically inactive) the 4H-SiC bandgap. The “permanently electrically active” centers are likely to cause threshold voltage (V{sub th}) instability at room temperature. On the other hand, we show that the “electrically inactive” defects could be transformed into various “electrically active” configurations under simultaneous application of negative bias and high temperature stresses. Based on this observation, we present a model for plausible oxygen vacancy defects that could be responsible for the recently observed excessive worsening of V{sub th} instability in 4H-SiC power MOSFETs under high temperature-and-gate bias stress. This model could also explain the recent electrically detected magnetic resonance observations in 4H-SiC MOSFETs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nanotubes, nanobelts, nanowires, and nanorods of silicon carbide from the wheat husks

Nanotubes, nanowires, nanobelts, and nanorods of SiC were synthesized from the thermal treatment of wheat husks at temperatures in excess of 1450 °C. From the analysis based on x-ray diffraction, Raman spectroscopy, scanning electron microscopy, and transmission electron microscopy, it has been found that the processed samples of wheat husk consisted of 2H and 3C polytypes of SiC exhibiting the nanostructure shapes. These nanostructures of silicon carbide formed from wheat husks are of technological importance for designing advance composites, applications in biotechnology, and electro-optics. The thermodynamics of the formation of SiC is discussed in terms of the rapid solid state reaction between hydrocarbons and silica on the molecular scale, which is inherently present in the wheat husks.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Modification of the titanium alloy surface in electroexplosive alloying with boron carbide and subsequent electron-beam treatment

The modification of the VT6 titanium alloy surface in electroexplosion alloying with plasma being formed in titanium foil with a weighed powder of boron carbide with subsequent irradiation by a pulsed electron beam has been carried out. An electroexplosive alloying zone of a thickness up to 50 μm with a gradient structure is found to form. The subsequent electron-beam treatment of the alloying zone results in smoothing of the alloying surface and is accompanied by the formation of the multilayer structure with alternating layers of various alloying degree at a depth of 30 μm.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Optical-optical double resonance, laser induced fluorescence, and revision of the signs of the spin-spin constants of the boron carbide (BC) free radical

The cold boron carbide free radical (BC X {sup 4}Σ{sup −}) has been produced in a pulsed discharge free jet expansion using a precursor mixture of trimethylborane in high pressure argon. High resolution laser induced fluorescence spectra have been obtained for the B {sup 4}Σ{sup −}–X {sup 4}Σ{sup −} and E {sup 4}Π–X {sup 4}Σ{sup −} band systems of both {sup 11}BC and {sup 10}BC. An optical-optical double resonance (OODR) scheme was implemented to study the finer details of both band systems. This involved pumping a single rotational level of the B state with one laser and then recording the various allowed transitions from the intermediate B state to the final E state with a second laser by monitoring the subsequent E–X ultraviolet fluorescence. In this fashion, we were able to prove unambiguously that, contrary to previous studies, the spin-spin constant λ is negative in the ground state and positive in the B {sup 4}Σ{sup −} excited state. It has been shown that λ″ < 0 is in fact expected based on a semiempirical second order perturbation theory calculation of the magnitude of the spin-spin constant. The OODR spectra have also been used to validate our assignments of the complex and badly overlapped E {sup 4}Π–X {sup 4}Σ{sup −} 0-0 and 1-0 bands of {sup 11}BC. The E–X 0-0 band of {sup 10}BC was found to be severely perturbed. The ground state main electron configuration is …3σ{sup 2}4σ{sup 2}5σ{sup 1}1π{sup 2}2π{sup 0} and the derived bond lengths show that there is a 0.03 Å contraction in the B state, due to the promotion of an electron from the 4σ antibonding orbital to the 5σ bonding orbital. In contrast, the bond length elongates by 0.15 Å in the E state, a result of promoting an electron from the 5σ bonding orbital to the 2π antibonding orbitals.

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

Thermal equation of state of silicon carbide

A large volume press coupled with in-situ energy-dispersive synchrotron X-ray was used to probe the change of silicon carbide (SiC) under high pressure and temperature (P-T) up to 8.1 GPa and 1100 K. The obtained pressure–volume–temperature (P-V-T) data were fitted to a modified high-T Birch-Murnaghan equation of state, yielding values of a series of thermo-elastic parameters, such as, the ambient bulk modulus K To = 237(2) GPa, temperature derivative of bulk modulus at constant pressure (∂K/∂T)P = -0.037(4) GPa K -1 , volumetric thermal expansivity α(0, T)=a+bT with a = 5.77(1)×10 -6 K -1 and b = 1.36(2)×10 -8 K -2 , and pressure derivative of thermal expansion at constant temperature (∂α/∂P) T =6.53±0.64×10 -7 K -1 GPa -1 . Furthermore, we found the temperature derivative of bulk modulus at constant volume, (∂K T /∂T) V , equal to -0.028(4) GPa K -1 by using a thermal pressure approach. In addition, the elastic properties of SiC were determined by density functional theory through the calculation of Helmholtz free energy. Lastly, the computed results generally agree well with the experimental values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simple method for the growth of 4H silicon carbide on silicon substrate

In this study we report thermal evaporation technique as a simple method for the growth of 4H silicon carbide on p-type silicon substrate. A mixture of Si and C{sub 60} powder of high purity (99.99%) was evaporated from molybdenum boat. The as grown film was characterized by XRD, FTIR, UV-Vis Spectrophotometer and Hall Measurements. The XRD pattern displayed four peaks at 2Θ angles 28.55{sup 0}, 32.70{sup 0}, 36.10{sup 0} and 58.90{sup 0} related to Si (1 1 1), 4H-SiC (1 0 0), 4H-SiC (1 1 1) and 4H-SiC (2 2 2), respectively. FTIR, UV-Vis spectrophotometer and electrical properties further strengthened the 4H-SiC growth.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Lightweight graphene nanoplatelet/boron carbide composite with high EMI shielding effectiveness

Lightweight graphene nanoplatelet (GNP)/boron carbide (B{sub 4}C) composites were prepared and the effect of GNPs loading on the electromagnetic interference (EMI) shielding effectiveness (SE) has been evaluated in the X-band frequency range. Results have shown that the EMI SE of GNP/B{sub 4}C composite increases with increasing the GNPs loading. An EMI SE as high as 37 ∼ 39 dB has been achieved in composite with 5 vol% GNPs. The high EMI SE is mainly attributed to the high electrical conductivity, high dielectric loss as well as multiple reflections by aligned GNPs inside the composite. The GNP/B{sub 4}C composite is demonstrated to be promising candidate of high-temperature microwave EMI shielding material.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Synthesis and characterization of nanostructured titanium carbide for fuel cell applications

Titanium carbide (TiC) nanoparticles have been successfully synthesized by carbo-thermic reaction of titanium and acetone at 800 °C. This method is relatively low temperature synthesis route. It can be used for large scale production of TiC. The synthesized nanoparticles have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and differential thermal analyzer (DTA) techniques. XRD analysis confirmed the formation of single phase TiC. XRD analysis confirmed that the particles are spherical in shape with an average particle size of 13 nm. DTA analysis shows that the phase is stable upto 900 °C and the material can be used for high temperature applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

New insight into the microstructure and doping of unintentionally n-type microcrystalline silicon carbide

Microcrystalline silicon carbide (μc-SiC:H) deposited by hot wire chemical vapor deposition (HWCVD) and plasma-enhanced chemical vapor deposition (PECVD) provide advantageous opto-electronic properties, making it attractive as a window layer material in silicon thin-film and silicon heterojunction solar cells. However, it is still not clear which electrical transport mechanisms yield dark conductivities up to 10{sup −3} S/cm without the active use of any doping gas and how the transport mechanisms are related to the morphology of μc-SiC:H. To investigate these open questions systematically, we investigated HWCVD and PECVD grown layers that provide a very extensive range of dark conductivity values from 10{sup −12} S/cm to 10{sup −3} S/cm. We found out by secondary ion mass spectrometry measurements that no direct correlation exists between oxygen or nitrogen concentrations and high dark conductivity σ{sub d}, high charge carrier density n, and low activation energy Ea. Higher σ{sub d} seems to rise from lower hydrogen concentrations or/and larger coherent domain sizes L{sub SiC}. On the one hand, the decrease of σ{sub d} with increasing hydrogen concentration might be due to the inactivation of donors by hydrogen passivation that gives rise to decreased n. On the other hand, qualitatively consistent with the Seto model, the lower σ{sub d} and lower n might be caused by smaller L{sub SiC}, since the fraction of depleted grain boundaries with higher Ea increases accordingly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Oxide or carbide nanoparticles synthesized by laser ablation of a bulk Hf target in liquids and their structural, optical, and dielectric properties

Laser ablation of a bulk Hf target in deionized (DI) water, ethanol, or toluene was carried out for the production of nanoparticles' colloidal solutions. Due to the interaction of the ablation plasma plume species with the species which are produced by the liquid decomposition at the plume-liquid interface, hafnia (HfO{sub 2}) nanoparticles are synthesized in DI water, hafnium carbide (HfC) nanoparticles in toluene, and a mixture of these in ethanol. The hafnia nanoparticles are in the monoclinic low temperature phase and in the tetragonal and fcc high temperature phases. Their size distribution follows log-normal function with a median diameter in the range of 4.3–5.3 nm. Nanoparticles synthesized in DI water have band gaps of 5.6 and 5.4 eV, in ethanol 5.72 and 5.65 eV (using low and high pulse energy), and in toluene 3 eV. The values for the relative permittivity in the range of 7.74–8.90 were measured for hafnia nanoparticles' thin films deposited on substrates by drop-casting (self-assembled layers) in parallel plate capacitor structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Photoelectron yield spectroscopy and inverse photoemission spectroscopy evaluations of p-type amorphous silicon carbide films prepared using liquid materials

Phosphorus-doped amorphous silicon carbide films were prepared using a polymeric precursor solution. Unlike conventional polymeric precursors, this polymer requires neither catalysts nor oxidation for its synthesis and cross-linkage, providing semiconducting properties in the films. The valence and conduction states of resultant films were determined directly through the combination of inverse photoemission spectroscopy and photoelectron yield spectroscopy. The incorporated carbon widened energy gap and optical gap comparably in the films with lower carbon concentrations. In contrast, a large deviation between the energy gap and the optical gap was observed at higher carbon contents because of exponential widening of the band tail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Modeling of external electric field effect on the carbon and silicon carbide nanotubes

Studying emission characteristics of nanotubes is extremely important for development of electronics. Compared to other electron sources nanotube-based field emitters allow obtaining significant emission currents at relatively low values of the applied field. It is possible due to their unique structure. This article is devoted to theoretical investigation how external electric field effects several samples of open single-wall nanotubes from carbon and silicon carbide. Total energies, dipole moments and band gaps for five types of nanotubes were calculated from the first principles. The numerical experiment results indicate the adequacy of modeling. It was concluded that considered configurations of achiral carbon nanotubes should be semiconductors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

The repopulation of electronic states upon vibrational excitation of niobium carbide clusters

We study the infrared (IR) resonant heating of neutral niobium carbide clusters probed through ultraviolet photoionization spectroscopy. The IR excitation not only changes the photoionization spectra for the photon energies above the ionization threshold, but also modulates ion yield for energies significantly below it. An attempt to describe the experimental spectra using either Fowler’s theory or thermally populated vibrational states was not successful. However, the data can be fully modeled by vibrationally and rotationally broadened discrete electronic levels obtained from Density Functional Theory (DFT) calculations. The application of this method to spectra with different IR pulse energies not only yields information about the excited electronic states in the vicinity of the HOMO level, populated by manipulation of the vibrational coordinates of a cluster, but also can serve as an extra indicator for the cluster isomeric structure and corresponding DFT-calculated electronic levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗