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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A charge transport study in diamond, surface passivated by high-k dielectric oxides

The recent progress in the growth of high-quality single-crystalline diamond films has sparked interest in the realization of efficient diamond power electronic devices. However, finding a suitable passivation is essential to improve the reliability and electrical performance of devices. In the current work, high-k dielectric materials such as aluminum oxide and hafnium oxide were deposited by atomic layer deposition on intrinsic diamond as a surface passivation layer. The hole transport properties in the diamond films were evaluated and compared to unpassivated films using the lateral time-of-flight technique. An enhancement of the near surface hole mobility in diamond films of up to 27% is observed when using aluminum oxide passivation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Structural, elastic, and lattice dynamic stability of yttrium selenide (YSe) under pressure: A first principle study

Structural, elastic, and lattice dynamical stability of YSe has been investigated as a function of pressure through first principles electronic band structure calculations. The comparison of enthalpies of rocksalt type (B1) and CsCl type cubic (B2) structures determined as a function of pressure suggests that the B1 phase will transform to B2 structure at ∼32 (30 GPa at 300 K obtained from comparison of Gibbs free energy at 300 K). The transition is identified to be of first order in nature with a volume discontinuity of ∼6.2% at the transition pressure. Furthermore, the theoretically determined equation of state has been utilized to derive various physical quantities, such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus. The single crystal elastic constants have been predicted at various pressures for both the B1 and B2 structures using the energy strain method. The activation barrier between B1 and B2 phases calculated at transition point is ∼19.7mRy/formula unit. Our lattice dynamic calculations show that both the B1 as well as B2 structures are lattice dynamically stable not only at ambient pressure but also at transition pressure. The B1 phase becomes lattice dynamically unstable at ∼112 GPa, i.e., much beyond the transition pressure. The effect of temperature on volume and bulk modulus of the YSe in B1 phase has also been examined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Healing of graphene on single crystalline Ni(111) films

The annealing of graphene layers grown on 150 nm thick single crystal Ni(111) films was investigated in situ by low energy electron microscopy and photoemission electron microscopy. After growth, by means of chemical vapor deposition of ethylene, the graphene layers consist of several domains showing different orientations with respect to the underlying Ni surface and also of small bilayer areas. It is shown that, in a controlled process, the rotated domains can be transformed into lattice-aligned graphene, and the bilayer areas can be selectively dissolved, so that exclusively the aligned monolayer graphene is obtained. The ordering mechanism involves transport of C atoms across the surface and solution in the bulk.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Epitaxial GeSn film formed by solid phase epitaxy and its application to Yb{sub 2}O{sub 3}-gated GeSn metal-oxide-semiconductor capacitors with sub-nm equivalent oxide thickness

Through the technique of solid phase epitaxy (SPE), an epitaxial Ge{sub 0.955}Sn{sub 0.045} film was formed on a Ge substrate by depositing an amorphous GeSn film followed by a rapid thermal annealing at 550 °C. A process that uses a SiO{sub 2} capping layer on the amorphous GeSn film during SPE was proposed and it prevents Sn precipitation from occurring while maintaining a smooth surface due to the reduced surface mobility of Sn atoms. The high-quality epitaxial GeSn film was observed to have single crystal structure, uniform thickness and composition, and tiny surface roughness with root mean square of 0.56 nm. With a SnO{sub x}-free surface, Yb{sub 2}O{sub 3}-gated GeSn metal-oxide-semiconductor (MOS) capacitors with equivalent oxide thickness (EOT) of 0.55 nm were developed. A small amount of traps inside the Yb{sub 2}O{sub 3} was verified by negligible hysteresis in capacitance measurement. Low leakage current of 0.4 A/cm{sup 2} at gate bias of flatband voltage (V{sub FB})-1 V suggests the high quality of the gate dielectric. In addition, the feasibility of using Yb{sub 2}O{sub 3} to well passivate GeSn surface was also evidenced by the small interface trap density (D{sub it}) of 4.02 × 10{sup 11} eV{sup −1} cm{sup −2}, which can be attributed to smooth GeSn surface and Yb{sub 2}O{sub 3} valency passivation. Both leakage current and D{sub it} performance outperform other passivation techniques at sub-nm EOT regime. The proposed epitaxial GeSn film along with Yb{sub 2}O{sub 3} dielectric paves an alternative way to enable high-performance GeSn MOS devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Photo-transport properties of Pb{sub 2}CrO{sub 5} single crystals

We report photo-thermoelectric transport phenomena in Pb{sub 2}CrO{sub 5} single crystals. Without illumination, this material exhibits an insulating behavior characterized by an activation-type temperature variation of the electrical conductivity. The Seebeck coefficient contrastingly shows a crossover from high-temperature insulating to low-temperature metallic behavior, which is attributed to degenerate carriers in a donor level. We have found that under illumination, both the conductivity and the Seebeck coefficient increase in magnitude with increasing photon flux density in the degenerate-conduction regime. This result is difficult to understand within a simple photo-doping effect, which usually leads to a decrease in the Seebeck coefficient under illumination. The observed phenomenon is discussed in terms of a two-carrier contribution to the transport properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Surface dislocation nucleation controlled deformation of Au nanowires

We investigate deformation in high quality Au nanowires under both tension and bending using in-situ transmission electron microscopy. Defect evolution is investigated during: (1) tensile deformation of 〈110〉 oriented, initially defect-free, single crystal nanowires with cross-sectional widths between 30 and 300 nm, (2) bending deformation of the same wires, and (3) tensile deformation of wires containing coherent twin boundaries along their lengths. We observe the formation of twins and stacking faults in the single crystal wires under tension, and storage of full dislocations after bending of single crystal wires and after tension of twinned wires. The stress state dependence of the deformation morphology and the formation of stacking faults and twins are not features of bulk Au, where deformation is controlled by dislocation interactions. Instead, we attribute the deformation morphologies to the surface nucleation of either leading or trailing partial dislocations, depending on the Schmid factors, which move through and exit the wires producing stacking faults or full dislocation slip. The presence of obstacles such as neutral planes or twin boundaries hinder the egress of the freshly nucleated dislocations and allow trailing and leading partial dislocations to combine and to be stored as full dislocations in the wires. We infer that the twins and stacking faults often observed in nanoscale Au specimens are not a direct size effect but the result of a size and obstacle dependent transition from dislocation interaction controlled to dislocation nucleation controlled deformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Pseudo single crystal, direct-band-gap Ge{sub 0.89}Sn{sub 0.11} on amorphous dielectric layers towards monolithic 3D photonic integration

We demonstrate pseudo single crystal, direct-band-gap Ge{sub 0.89}Sn{sub 0.11} crystallized on amorphous layers at <450 °C towards 3D Si photonic integration. We developed two approaches to seed the lateral single crystal growth: (1) utilize the Gibbs-Thomson eutectic temperature depression at the tip of an amorphous GeSn nanotaper for selective nucleation; (2) laser-induced nucleation at one end of a GeSn strip. Either way, the crystallized Ge{sub 0.89}Sn{sub 0.11} is dominated by a single grain >18 μm long that forms optoelectronically benign twin boundaries with others grains. These pseudo single crystal, direct-band-gap Ge{sub 0.89}Sn{sub 0.11} patterns are suitable for monolithic 3D integration of active photonic devices on Si.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Defect-free ZnO nanorods for low temperature hydrogen sensor applications

Uniformly distributed and defect-free vertically aligned ZnO nanorods (NRs) with high aspect ratio are deposited on Si by sputtering technique. X-ray diffraction along with transmission electron microscopy studies confirmed the single crystalline wurtzite structure of ZnO. Absence of wide band emission in photoluminescence spectra showed defect-free growth of ZnO NRs which was further conformed by diamagnetic behavior of the NRs. H{sub 2} sensing mechanism based on the change in physical dimension of channel is proposed to explain the fast response (∼21.6 s) and recovery times (∼27 s) of ZnO NRs/Si/ZnO NRs sensors. Proposed H{sub 2} sensor operates at low temperature (∼70 °C) unlike the existing high temperature (>150 °C) sensors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fabrication of triangular nanobeam waveguide networks in bulk diamond using single-crystal silicon hard masks

A scalable approach for integrated photonic networks in single-crystal diamond using triangular etching of bulk samples is presented. We describe designs of high quality factor (Q = 2.51 × 10{sup 6}) photonic crystal cavities with low mode volume (V{sub m} = 1.062 × (λ/n){sup 3}), which are connected via waveguides supported by suspension structures with predicted transmission loss of only 0.05 dB. We demonstrate the fabrication of these structures using transferred single-crystal silicon hard masks and angular dry etching, yielding photonic crystal cavities in the visible spectrum with measured quality factors in excess of Q = 3 × 10{sup 3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Experimental measurements and modeling of convective heat transfer in the transitional rarefied regime

We present experimental measurements and numerical simulations of convective heat transfer performance in the transitional rarefied regime for an isolated rectangular beam geometry. Experiments were performed using single crystalline silicon beam elements having width-to-thickness aspect ratios of 8.5 and 17.4. Devices were enclosed in a vacuum chamber and heated resistively using a DC power supply. A range of pressures corresponding to Knudsen numbers between 0.096 and 43.2 in terms of device thickness were swept, adjusting applied power to maintain a constant temperature of 50 K above the ambient temperature. Both parasitic electrical resistance associated with the hardware and radiative exchange with the environment were removed from measured data, allowing purely convective heat flux to be extracted. Numerical simulations were carried out deterministically through solution of the Ellipsoidal Statistical Bhatnagar-Gross-Krook collision model of the Boltzmann equation. Results agree with experimental data, revealing a strong coupling between dissipated heat flux and thermal stresses within the flowfield as well as a nonlinear transition between the free-molecule and continuum regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Direct measurement of the low temperature spin state transitions in La{sub 1−x}Sr{sub x}CoO{sub 3} (0.05 < x < 0.3)

Sr-doped LaCoO{sub 3} has a complex magnetic phase diagram, which is believed to be directly correlated to changes in the crystal structure and ordering of the Co{sup 3+} spin states. In this work, we study the low temperature Co{sup 3+}-ion spin state transitions in Sr-doped LaCoO{sub 3} around the critical doping concentration where a metal to insulator transition has been observed using electron energy-loss spectroscopy of the O K-edge combined with the Co L-edge fine structure. We measure the local spin state of the Co{sup 3+}-ions and we demonstrate that the Co{sup 3+} spin-state transition only occurs in La{sub 0.95}Sr{sub 0.05}CoO{sub 3} single-crystal materials in the temperature range accessible by LN{sub 2} in-situ cooling, while no structural symmetry change is observed. The presence of this low-temperature spin-state transition in La{sub 1−x}Sr{sub x}CoO{sub 3} (x < 0.17) has been proposed as the origin of the percolative magnetic ordering in doped LaCoO{sub 3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Band bending at ferroelectric surfaces and interfaces investigated by x-ray photoelectron spectroscopy

This work reports on the use of X-ray photoelectron spectroscopy to quantify band bending at ferroelectric free surfaces and at their interfaces with metals. Surfaces exhibiting out-of-plane ferroelectric polarization are characterized by a band bending, due to the formation of a dipole layer at the surface, composed by the uncompensated polarization charges (due to ionic displacement) and to the depolarization charge sheet of opposite sign, composed by mobile charge carriers, which migrate near surface, owing to the depolarization electric field. To this surface band bending due to out-of-plane polarization states, metal-semiconductor Schottky barriers must be considered additionally when ferroelectrics are covered by metal layers. It is found that the net band bending is not always an algebraic sum of the two effects discussed above, since sometimes the metal is able to provide additional charge carriers, which are able to fully compensate the surface charge of the ferroelectric, up to the vanishing of the ferroelectric band bending. The two cases which will be discussed in more detail are Au and Cu deposited by molecular beam epitaxy on PbZr{sub 0.2}Ti{sub 0.8}O{sub 3}(001) single crystal thin layers, prepared by pulsed laser deposition. Gold forms unconnected nanoparticles, and their effect on the band bending is the apparition of a Schottky band bending additional to the band bending due to the out-of-plane polarization. Copper, starting with a given thickness, forms continuous metal layers connected to the ground of the system, and provide electrons in sufficient quantity to compensate the band bending due to the out-of-plane polarization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Observation of high-spin mixed oxidation state of cobalt in ceramic Co{sub 3}TeO{sub 6}

We report coexistence of high spin Co{sup 3+} and Co{sup 2+} in ceramic Co{sub 3}TeO{sub 6} using X-ray Absorption Near Edge Structure (XANES), DC magnetization, and first principles ab-initio calculations. The main absorption line of cobalt Co K-edge XANES spectra, along with a linear combination fit, led us to estimate relative concentration of Co{sup 2+} and Co{sup 3+}as 60:40. The pre edge feature of XANES spectrum shows crystal field splitting of ∼1.26 eV between e{sub g} and t{sub 2g} states, suggesting a mixture of high spin states of both Co{sup 2+} and Co{sup 3+}. Temperature dependent high field DC magnetization measurements reveal dominant antiferromagnetic order with two Neel temperatures (T{sub N1} ∼ 29 K and T{sub N2} ∼ 18 K), consistent with single crystal study. A larger effective magnetic moment is observed in comparison to that reported for single crystal (which contains only Co{sup 2+}), supports our inference that Co{sup 3+} exists in high spin state. Furthermore, we show that both Co{sup 2+} and Co{sup 3+} being in high spin states constitute a favorable ground state through first principles ab-initio calculations, where Rietveld refined synchrotron X-ray diffraction data are used as input.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Tb{sub 2}O{sub 3} thin films: An alternative candidate for high-k dielectric applications

We are reporting the growth and structural, optical, and dielectric properties of Tb{sub 2}O{sub 3}, a relatively unexplored high-k dielectric material. A pulsed-laser deposition technique was used to grow Tb{sub 2}O{sub 3} thin-films on four different substrates: Si(100), SrTiO{sub 3}(100), LaAlO{sub 3}(100), and MgO(100). High-resolution X-ray diffraction and transmission electron microscopy results confirmed that film growth in an oxygen-rich (10{sup −1 }Torr) environment yields nearly single-crystal C-phase films, while a low-oxygen (10{sup −6 }Torr) environment growth results in the formation of monoclinic polycrystalline B-phase films. Optical transmission measurements showed that the bandgap of Tb{sub 2}O{sub 3} is direct in nature with a value of 2.8 eV and 3.4 eV for the cubic and monoclinic phases, respectively. By measuring the capacitance of test devices, quite high dielectric constants of 13.5 and 24.9 were obtained for the B- and C-phase Tb{sub 2}O{sub 3} films, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Substrate-dependent thermal conductivity of aluminum nitride thin-films processed at low temperature

In this paper, we report on investigation concerning the substrate-dependent thermal conductivity (k) of Aluminum Nitride (AlN) thin-films processed at low temperature by reactive magnetron sputtering. The thermal conductivity of AlN films grown at low temperature (<200 °C) on single-crystal silicon (Si) and amorphous silicon nitride (SiN) with thicknesses ranging from 100 nm to 4000 nm was measured with the transient hot-strip technique. The k values for AlN films on SiN were found significantly lower than those on Silicon consistently with their microstructures revealed by X-ray diffraction, high resolution scanning electron microscopy, and transmission electron microscopy. The change in k was due to the thermal boundary resistance found to be equal to 10 × 10{sup −9} Km{sup 2}W{sup −1} on SiN against 3.5 × 10{sup −9} Km{sup 2}W{sup −1} on Si. However, the intrinsic thermal conductivity was determined with a value as high as 200 Wm{sup −1}K{sup −1} whatever the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Gallium hole traps in irradiated KTiOPO{sub 4}:Ga crystals

Nominally pure and gallium doped single crystals of potassium titanyl phosphate (KTiOPO{sub 4}) have been studied by Electron Paramagnetic Resonance at low temperatures before and after irradiation. Irradiation with 20 MeV electrons performed at room temperature and liquid nitrogen temperature caused an appearance of electrons and holes. Gallium impurities act as hole traps in KTiOPO{sub 4} creating Ga{sup 4+} centers. Two different Ga{sup 4+} centers were observed, Ga1 and Ga2. The Ga1 centers are dominant in Ga-doped samples. For the Ga1 center, a superhyperfine structure with one nucleus with nuclear spin ½ was registered and attributed to the interaction of gallium electrons with a phosphorus nucleus or proton in its surrounding. In both Ga1 and Ga2 centers, Ga{sup 4+} ions substitute for Ti{sup 4+} ions, but with a preference to one of two electrically distinct crystallographic positions (site selective substitution). The Ga doping eliminates one of the shortcomings of KTP crystals—ionic conductivity of bulk crystals. However, this does not improve significantly the resistance of the crystals to electron and γ-radiation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A study of vacancy defects related to gray tracks in KTiOPO{sub 4} (KTP) using positron annihilation

For the first time to our knowledge, positron annihilation spectroscopy (PAS) was used to study vacancy defects in KTiOPO{sub 4} (KTP) single crystals. Positron annihilation lifetime spectroscopy combined with dielectric measurements identified the existence of oxygen vacancies and reflected the concentration of vacancy defects in three samples. The vacancy defects in KTP do not consist of monovacancies, but rather vacancy complexes. Doppler broadening indicates that the vacancy defects are distributed uniformly. A relationship is established where a crystal with a low oxygen vacancy concentration and a highly balanced stoichiometry has a higher resistance to gray track formation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Phase coexistence and transformations in field-cooled ternary piezoelectric single crystals near the morphotropic phase boundary

Structural phase transformations in (100)-oriented Pb(In{sub 1/2}Nb{sub 1/2})O{sub 3}-Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3} single crystals have been investigated by X-ray diffraction. A cubic (C) → tetragonal (T) → monoclinic-C (M{sub C}) transformation sequence was observed in the field-cooled condition. Two phase coexistence regions of C + T and T + M{sub C} were found. In addition to an increase in the C → T phase transition temperature and a decrease of the T → M{sub C} one, a broadening of the coexistence regions was also found with increasing field. This broadening can be explained by the presence of polar nano regions within the C, T, and M{sub C} phase regions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗