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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

From thermoelectric bulk to nanomaterials: Current progress for Bi 2 Te 3 and CoSb 3 : From thermoelectric bulk to nanomaterials

We synthesized Bi 2 Te 3 and CoSb 3 based nanomaterials and their thermoelectric, structural, and vibrational properties analyzed to assess and reduce ZT-limiting mechanisms. The same preparation and/or characterization methods were applied in the different materials systems. Single-crystalline, ternary p-type Bi 15 Sb 29 Te 56 , and n-type Bi 38 Te 55 Se 7 nanowires with power factors comparable to nanostructured bulkmaterialswere prepared by potential-pulsed electrochemical deposition in a nanostructured Al 2 O 3 matrix. p-type Sb 2 Te 3 , n-type Bi 2 Te 3 , and n-type CoSb 3 thin films were grown at room temperature using molecular beam epitaxy and were subsequently annealed at elevated temperatures. It yielded polycrystalline, single phase thin films with optimized charge carrier densities. In CoSb 3 thin films the speed of sound could be reduced by filling the cage structure with Yb and alloying with Fe yielded p-type material. Bi 2 (Te 0.91 Se 0.09 ) 3 /SiC and (Bi 0.26 Sb 0.74 ) 2 Te 3 /SiC nanocomposites with low thermal conductivities and ZT values larger than 1 were prepared by spark plasma sintering. Nanostructure, texture, chemical composition, as well as electronic and phononic excitations were investigated by X-ray diffraction, nuclear resonance scattering, inelastic neutron scattering, M ossbauer spectroscopy, and transmission electron microscopy. Furthermore, for Bi 2 Te 3 materials, ab-initio calculations together with equilibrium and non-equilibrium molecular dynamics simulations for point defects yielded their formation energies and their effect on lattice thermal conductivity, respectively. Current advances in thermoelectric Bi 2 Te 3 and CoSb 3 based nanomaterials are summarized. Advanced synthesis and characterization methods and theoreticalmodelingwere combined to assess and reduce ZT-limiting mechanisms in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Direct measurements of irradiation-induced creep in micropillars of amorphous Cu{sub 56}Ti{sub 38}Ag{sub 6}, Zr{sub 52}Ni{sub 48}, Si, and SiO{sub 2}

We report in situ measurements of irradiation-induced creep on amorphous (a-) Cu{sub 56}Ti{sub 38}Ag{sub 6}, Zr{sub 52}Ni{sub 48}, Si, and SiO{sub 2}. Micropillars 1 μm in diameter and 2 μm in height were irradiated with ∼2 MeV heavy ions during uniaxial compression at room temperature. The creep measurements were performed using a custom mechanical testing apparatus utilizing a nanopositioner, a silicon beam transducer, and an interferometric laser displacement sensor. We observed Newtonian flow in all tested materials. For a-Cu{sub 56}Ti{sub 38}Ag{sub 6}, a-Zr{sub 52}Ni{sub 48}, a-Si, and Kr{sup +} irradiated a-SiO{sub 2} irradiation-induced fluidities were found to be nearly the same, ≈3 GPa{sup −1} dpa{sup −1}, whereas for Ne{sup +} irradiated a-SiO{sub 2} the fluidity was much higher, 83 GPa{sup −1} dpa{sup −1}. A fluidity of 3 GPa{sup −1} dpa{sup −1} can be explained by point-defect mediated plastic flow induced by nuclear collisions. The fluidity of a-SiO{sub 2} can also be explained by this model when nuclear stopping dominates the energy loss, but when the electronic stopping exceeds 1 keV/nm, stress relaxation in thermal spikes also contributes to the fluidity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Fine structure of the red luminescence band in undoped GaN

Many point defects in GaN responsible for broad photoluminescence (PL) bands remain unidentified. Their presence in thick GaN layers grown by hydride vapor phase epitaxy (HVPE) detrimentally affects the material quality and may hinder the use of GaN in high-power electronic devices. One of the main PL bands in HVPE-grown GaN is the red luminescence (RL) band with a maximum at 1.8 eV. We observed the fine structure of this band with a zero-phonon line (ZPL) at 2.36 eV, which may help to identify the related defect. The shift of the ZPL with excitation intensity and the temperature-related transformation of the RL band fine structure indicate that the RL band is caused by transitions from a shallow donor (at low temperature) or from the conduction band (above 50 K) to an unknown deep acceptor having an energy level 1.130 eV above the valence band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Cationic (V, Y)-codoped TiO{sub 2} with enhanced visible light induced photocatalytic activity: A combined experimental and theoretical study

To employ TiO{sub 2} as an efficient photocatalyst, high reactivity under visible light and improved separation of photoexcited carriers are required. An effective co-doping approach is applied to modify the photocatalytic properties of TiO{sub 2} by doping vanadium (transition metal) and yttrium (rare earth element). V and/or Y codoped TiO{sub 2} was prepared using hydrothermal method without any post calcination for crystallization. Based on density functional theory, compensated and noncompensated V, Y codoped TiO{sub 2} models were constructed and their structural, electronic, and optical properties were calculated. Through combined experimental characterization and theoretical modeling, V, Y codoped TiO{sub 2} exhibited high absorption coefficient with enhanced visible light absorption. All the prepared samples showed pure anatase phase and spherical morphology with uniform particle distribution. Electronic band structure demonstrates that V, Y codoping drastically reduced the band gap of TiO{sub 2}. It is found that both the doped V and Y exist in the form of substitutional point defects replacing Ti atom in the lattice. The photocatalytic activity, evaluated by the degradation of methyl orange, displays that the codoped TiO{sub 2} sample exhibits enhanced visible light photocatalytic activity. The synergistic effects of V and Y drastically improved the Brunauer-Emmett-Teller specific surface area, visible light absorption, and electron-hole pair's separation leading to the enhanced visible light catalytic activity.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermodynamic calculations of Fe–Mg interdiffusion in (Mg,Fe){sub 2}SiO{sub 4} polymorphs and perovskite

In this study, we show that the temperature and pressure dependence of Fe–Mg interdiffusion in (Fe,Mg){sub 2}SiO{sub 4} polymorphs (olivine, wadsleyite, and ringwoodite) and perovskite can be successfully reproduced in terms of bulk elastic and expansivity data through a thermodynamic model (so-called cBΩ model) that interconnects point defect parameters with bulk properties. Under dry and wet conditions, our calculated Fe–Mg interdiffusion coefficients D{sub calc}{sup Fe-Mg} (particularly for anisotropic diffusivity in olivine), activation enthalpy h{sup act}, and activation volume υ{sup act} over a wide range of geologically relevant temperatures (1000–2400 K) and pressures (0–100 GPa) are consistent with the experimental ones when the uncertainties are considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Mechanism and Behavior of the Light Flux Decrease in Light-Emitting Diodes Based on AlGaN/InGaN/GaN Structures with Quantum Wells upon Prolonged Direct-Current Flow of Various Densities

The mechanism of the light-flux decrease in light-emitting diodes based on AlGaN/InGaN/GaN heterostructures with quantum holes is determined. The light-flux decrease is associated with point-defect generation in the heterostructure active region due to interaction of the semiconductor lattice with hot carriers formed in the mode of deviation of the current–voltage characteristic from the exponential one. An analytical expression for the light-flux decrease upon prolonged current flow, which is confirmed by experimental results, is derived. It is shown that the behavior of the dependence of the light flux on the lifetime is strongly affected by the nonuniform distribution of indium in quantum wells.

36 MATERIALS SCIENCE↗
DOE OSTI2015

In-situ structural investigations of ferroelasticity in soft and hard rhombohedral and tetragonal PZT

Despite the technological importance of hard and soft PZT, Pb(Zr,Ti)O{sub 3}, ceramics, the mechanisms of ferroelectric hardening and softening remain widely discussed in the literature. The hardening and softening phenomena have traditionally been investigated in relation with dielectric manifestations such as aging of the dielectric susceptibility and constriction of the polarization-electric field hysteresis loop. Here, we present a systematic investigation of the ferroelectric and ferroelastic properties of soft and hard PZT in both the tetragonal and rhombohedral phases. A particular focus has been devoted to ferroelastic domain switching by characterizing the macroscopic mechanical constitutive behavior and in-situ synchrotron X-ray diffraction during compression. It is demonstrated that variation of the ordering state of point defects in PZT ceramics affects the switching behavior of both ferroelectric and ferroelastic domains under mechanical or electrical fields. Softening of the mechanical and electrical properties of originally hard PZT ceramics was conferred by quenching the materials from above the Curie temperature. The present findings are discussed with respect to the current understanding of hardening-softening transitions in ferroelectric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Electrically-detected magnetic resonance in semiconductor nanostructures inserted in microcavities

We present the first findings of the new electrically-detected electron spin resonance technique (EDESR), which reveal the point defects in the ultra-narrow silicon quantum wells (Si-QW) confined by the superconductor δ-barriers. This technique allows the ESR identification without application of an external cavity, as well as a high frequency source and recorder, and with measuring the only response of the magnetoresistance caused by the microcavities embedded in the Si-QW plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

On the delta-type doping of GaAs-based heterostructures with manganese compounds

Heterostructures, which incorporate GaAs/InGaAs/GaAs quantum wells and are doped with spatially remote monatomic Mn layers, are formed on GaAs(001) substrate under conditions of multilayer buildup by the method of molecular-beam epitaxy. Combined studies of the obtained samples were performed by the method of secondary-ion mass spectrometry, by measurements of X-ray diffraction, and using a transmission electron microscope. The heterostructures under study with a doping impurity concentration amounting to 0.5 single layers are elastically stressed and demonstrate planar clearly defined interfaces without visible extended or point defects. A method for visualization of the distribution of the manganese concentration in the three-dimensional GaAs matrix in the vicinity of a quantum well is suggested. According to experimental results, there is a probability for manganese diffusion into the GaAs/InGaAs/GaAs quantum well when the critical thickness of the GaAs buffer layer is decreased to a value smaller than 3 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dynamics of Johari-Goldstein β relaxation and its universal relation to α relaxation in bulk metallic glasses by mechanical spectroscopy

The dynamics of the Johari–Goldstein (JG) β relaxation and the α relaxation in bulk metallic glasses (MGs) has been investigated by using mechanical spectroscopy combined with the Coupling Model. The β relaxations of MGs exhibit different behaviors such as peaks, humps, and excess wings due to the different fluctuations of the chemical interactions among the constituting atoms. A universal correlation between the β relaxation and the α relaxation is generally found by their activation energies and relaxation times as well as the non-exponentiality parameter of the α relaxation, which can be predicted quantitatively from the Coupling Model. Based on the quasi-point defects theory, a correlation factor χ shows a broad peak along with the β relaxation, suggesting that the concentration and the correlation degree of the string-like configurations involved in the β relaxation vary with increasing temperature, which challenges the previous view that the system is in an iso-configuration state below T{sub g} and may shed new light on the nature of the JG β relaxation in metallic glasses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Atomic-resolution characterization of the effects of CdCl{sub 2} treatment on poly-crystalline CdTe thin films

Poly-crystalline CdTe thin films on glass are used in commercial solar-cell superstrate devices. It is well known that post-deposition annealing of the CdTe thin films in a CdCl{sub 2} environment significantly increases the device performance, but a fundamental understanding of the effects of such annealing has not been achieved. In this Letter, we report a change in the stoichiometry across twin boundaries in CdTe and propose that native point defects alone cannot account for this variation. Upon annealing in CdCl{sub 2}, we find that the stoichiometry is restored. Our experimental measurements using atomic-resolution high-angle annular dark field imaging, electron energy-loss spectroscopy, and energy dispersive X-ray spectroscopy in a scanning transmission electron microscope are supported by first-principles density functional theory calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys

High entropy alloys (HEAs) consist of multiple elements present in large proportions that are randomly distributed on a crystal lattice. On the one hand, the presence of multiple elements engenders wide ranges of atomic radii, electronegativities, electron valences and magnetic moments, whereas on the other, the presence of chemical randomness creates unique nearest neighbor environments among the lattice sites. As a result, the symmetry of the energy landscape is broken essentially at each lattice site thereby resulting in highly distorted energy landscapes. At the atomistic level, the lattice distortion has been widely observed in the form of varying bond lengths. At the electronic level, a range of charge transfers result in the charge density distortion. Collectively, the distorted landscapes cause large quantitative variations of the atomic level properties; in this review, we highlight the effect of lattice distortion on point defect energetics, stacking fault energies, and dislocation mobility. Besides the well- known large HEAs phase space, the enormity of the distorted energy landscape that scales with the atomic configurations is a new consideration; understanding this coupling between composition, lattice distortion and properties’ variations thus becomes an exciting but challenging area within the field of HEAs. Furthermore, this coupling is expected to open a new door for materials design, where the materials properties could be tuned via leveraging the lattice distortion, which is essentially absent in dilute/ordered alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Self-catalyzed growth of dilute nitride GaAs/GaAsSbN/GaAs core-shell nanowires by molecular beam epitaxy

Bandgap tuning up to 1.3 μm in GaAsSb based nanowires by incorporation of dilute amount of N is reported. Highly vertical GaAs/GaAsSbN/GaAs core-shell configured nanowires were grown for different N contents on Si (111) substrates using plasma assisted molecular beam epitaxy. X-ray diffraction analysis revealed close lattice matching of GaAsSbN with GaAs. Micro-photoluminescence (μ-PL) revealed red shift as well as broadening of the spectra attesting to N incorporation in the nanowires. Replication of the 4K PL spectra for several different single nanowires compared to the corresponding nanowire array suggests good compositional homogeneity amongst the nanowires. A large red shift of the Raman spectrum and associated symmetric line shape in these nanowires have been attributed to phonon localization at point defects. Transmission electron microscopy reveals the dominance of stacking faults and twins in these nanowires. The lower strain present in these dilute nitride nanowires, as opposed to GaAsSb nanowires having the same PL emission wavelength, and the observation of room temperature PL demonstrate the advantage of the dilute nitride system offers in the nanowire configuration, providing a pathway for realizing nanoscale optoelectronic devices in the telecommunication wavelength region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Electrically-detected ESR in silicon nanostructures inserted in microcavities

We present the first findings of the new electrically-detected electron spin resonance technique (EDESR), which reveal the point defects in the ultra-narrow silicon quantum wells (Si-QW) confined by the superconductor δ- barriers. This technique allows the ESR identification without application of an external cavity, as well as a high frequency source and recorder, and with measuring the only response of the magnetoresistance, with internal GHz Josephson emission within frameworks of the normal-mode coupling (NMC) caused by the microcavities embedded in the Si-QW plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Giant increase of critical current density and vortex pinning in Mn doped K{sub x}Fe{sub 2−y}Se{sub 2} single crystals

We report a comparative study of the critical current density (J{sub c}) and vortex pinning among pure and Mn doped K{sub x}Fe{sub 2−y}Se{sub 2} single crystals. It is found that the J{sub c} values can be greatly improved by Mn doping and post-quenching treatment when comparing to pristine pure sample. In contrast to pure samples, an anomalous second magnetization peak (SMP) effect is observed in both 1% and 2% Mn doped samples at T = 3 K for H∥ab but not for H∥c. Referring to Dew-Hughes and Kramer's model, we performed scaling analyses of the vortex pinning force density vs magnetic field in 1% Mn doped and quenched pristine crystals. The results show that the normal point defects are the dominant pinning sources, which probably originate from the variations of intercalated K atoms. We propose that the large nonsuperconducting K-Mn-Se inclusions may contribute to the partial normal surface pinning and give rise to the anomalous SMP effect for H∥ab in Mn doped crystals. These results may facilitate further understanding of the superconductivity and vortex pinning in intercalated iron-selenides superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Isoelectronic Oxygen Centers and Conductivity of CdS Crystals Compared with PbS Crystals

The influence of oxygen on the electrical properties of PbS are well known. The goal of this study is to compare and reveal this phenomenon in CdS(O) single crystals, which we have studied in detail previously. The experiments are performed for CdS single crystals with a known oxygen concentration, deviation from stoichiometry, and definite set of intrinsic point defects. They allow us to confirm the results described for PbS and clarify their nature. It is shown that the phenomenon is based on the capture of free charge carriers— electrons—by acceptor-like isoelectronic O{sub S} centers with the subsequent formation of associates having a complex structure. Previous conclusions on the dissolution mechanism of oxygen in CdS with deviations from stoichiometry are confirmed. Variations in the electrical properties in oxygen-activated PbS(O), similarly to CdS(O), showed that isoelectronic oxygen centers O{sub S} are present in lead sulfide.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Review of radiation damage in GaN-based materials and devices

A review of the effects of proton, neutron, γ-ray, and electron irradiation on GaN materials and devices is presented. Neutron irradiation tends to create disordered regions in the GaN, while the damage from the other forms of radiation is more typically point defects. In all cases, the damaged region contains carrier traps that reduce the mobility and conductivity of the GaN and at high enough doses, a significant degradation of device performance. GaN is several orders of magnitude more resistant to radiation damage than GaAs of similar doping concentrations. In terms of heterostructures, preliminary data suggests that the radiation hardness decreases in the order AlN/GaN > AlGaN/GaN > InAlN/GaN, consistent with the average bond strengths in the Al-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation of combinatorial coevaporated thin film Cu{sub 2}ZnSnS{sub 4}. I. Temperature effect, crystalline phases, morphology, and photoluminescence

Cu{sub 2}ZnSnS{sub 4} is a promising low-cost, nontoxic, earth-abundant absorber material for thin-film solar cell applications. In this study, combinatorial coevaporation was used to synthesize individual thin-film samples spanning a wide range of compositions at low (325 °C) and high (475 °C) temperatures. Film composition, grain morphology, crystalline-phase and photo-excitation information have been characterized by x-ray fluorescence, scanning electron microscopy, x-ray diffraction, Raman spectroscopy, and photoluminescence imaging and mapping. Highly textured columnar grain morphology is observed for film compositions along the ZnS-Cu{sub 2}ZnSnS{sub 4}-Cu{sub 2}SnS{sub 3} tie line in the quasi-ternary Cu{sub 2}S-ZnS-SnS{sub 2} phase system, and this effect is attributed to structural similarity between the Cu{sub 2}ZnSnS{sub 4}, Cu{sub 2}SnS{sub 3}, and ZnS crystalline phases. At 475 °C growth temperature, Sn-S phases cannot condense because of their high vapor pressures. As a result, regions that received excess Sn flux during growth produced compositions falling along the ZnS-Cu{sub 2}ZnSnS{sub 4}-Cu{sub 2}SnS{sub 3} tie line. Room-temperature photoluminescence imaging reveals a strong correlation for these samples between film composition and photoluminescence intensity, where film regions with Cu/Sn ratios greater than ∼2 show strong photoluminescence intensity, in comparison with much weaker photoluminescence in regions that received excess Sn flux during growth or subsequent processing. The observed photoluminescence quenching in regions that received excess Sn flux is attributed to the effects of Sn-related native point defects in Cu{sub 2}ZnSnS{sub 4} on non-radiative recombination processes. Implications for processing and performance of Cu{sub 2}ZnSnS{sub 4} solar cells are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗