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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Evidence for an iron-hydrogen complex in p-type silicon

Interactions of hydrogen with iron have been studied in Fe contaminated p-type Czochralski silicon using capacitance-voltage profiling and deep level transient spectroscopy (DLTS). Hydrogen has been introduced into the samples from a silicon nitride layer grown by plasma enhanced chemical vapor deposition. After annealing of the Schottky diodes on Si:Fe + H samples under reverse bias in the temperature range of 90–120 °C, a trap has been observed in the DLTS spectra which we have assigned to a Fe-H complex. The trap is only observed when a high concentration of hydrogen is present in the near surface region. The trap concentration is higher in samples with a higher concentration of single interstitial Fe atoms. The defect has a deep donor level at E{sub v} + 0.31 eV. Direct measurements of capture cross section of holes have shown that the capture cross section is not temperature dependent and its value is 5.2 × 10{sup −17} cm{sup 2}. It is found from an isochronal annealing study that the Fe-H complex is not very stable and can be eliminated completely by annealing for 30 min at 125 °C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural properties and optical characterization of flower-like Mg doped NiO

In this study, un-doped and Mg doped NiO nanoparticles have been synthesized through a simple sol-gel method. To investigate the effect of Mg-doping on the structure of NiO, the obtained nanoparticles were characterized using scanning electron microscopy (SEM). Flower/star like morphology was clearly observed in the SEM micrographs. The BET (Brunauer-Emmett-Teller) nitrogen absorption isotherm exhibits high specific surface area (∼37 m{sup 2} /g) for the Mg doped NiO nanoparticles. X-Ray diffraction (XRD) of the prepared Mg-NiO nanoparticles showed a face-centered cubic (f.c.c) structure, and the average particle size was estimated to be 32 nm using Scherrer’s formula. Energy Dispersive X-Ray (EDX) confirms that the NiO particles are successfully doped with Mg. Photoluminescence (PL) and UV-Vis optical absorption characteristics of the prepared nanoparticles have also been investigated in this study. The PL emission response showed a blue shift when NiO was doped with Mg, which is indicative of interstitial oxygen. The UV-Vis results demonstrate a band gap increase as NiO nanoparticles are doped with Mg.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A mechanistic study of impurity segregation at silicon grain boundaries

The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Possible atomic structures responsible for the sub-bandgap absorption of chalcogen-hyperdoped silicon

Single-crystal silicon was hyperdoped with sulfur, selenium, and tellurium using ion implantation and nanosecond laser melting. The hyperdoping of such chalcogen elements led to strong and wide sub-bandgap light absorption. Annealing the hyperdoped silicon, even at low temperatures (such as 200–400 °C), led to attenuation of the sub-bandgap absorption. To explain the attenuation process, we modeled it as chemical decomposition reaction from an optically absorbing structure to a non-absorbing structure. Attenuation of the experimental absorption coefficient was fit using the Arrhenius equation. From the fitted data, we extracted the reaction activation energies of S-, Se-, and T-hyperdoped silicon as 0.338 ± 0.029 eV, 0.471 ± 0.040 eV, and 0.357 ± 0.028 eV, respectively. We discuss these activation energies in terms of the bond energies of chalcogen–Si metastable bonds, and suggest that several high-energy interstitial sites, rather than substitutional sites, are candidates for the atomic structures that are responsible for the strong sub-bandgap absorption of chalcogen hyperdoped silicon.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Kinetics study of the evolution of oxygen-related defects in mono-crystalline silicon subjected to electron-irradiation and thermal treatment

The diffusion and dissociation mechanisms governing the evolution of oxygen and vacancy-oxygen defects in Czochralski-grown Si samples have been studied. The samples were irradiated at (i) room temperature or (ii) elevated temperature (350 °C) by MeV electrons and then isothermally annealed at 8 different temperatures in the range of 300 °C to 500 °C. The evolution of the concentrations of oxygen complexes (O{sub n}, n ≤ 3) and mono-vacancy-oxygen defects (VO{sub n}, n ≤ 4) have been followed by infrared absorption measurements of local vibrational modes originating from the individual defects. The experimental kinetics data have been compared with simulation results based on the theory for diffusion limited reactions, assuming a model where sequential build-up of the VO{sub n} defects is a key ingredient. A close quantitative agreement is obtained for both sets of samples despite quite different initial conditions prior to the annealing, which adds evidence to the validity of the model. Values for the diffusivity and dissociation rates of VO{sub n} (n ≤ 4) and O{sub n} (n ≤ 3) have been deduced and in general, the mobility and stability of VO{sub n} decrease and increase with n, respectively. For all the defects, partial dissociation appears as a prevailing process during diffusion, while full dissociation of VO{sub n} is limited by an energy barrier identical to that of interstitial oxygen (O{sub i}) diffusion (∼2.55 eV). The oxygen dimer and trimer are fast diffusers but slower than substitutional oxygen, i.e., VO; VO is found to be the most mobile species, whilst O{sub i} is the slowest one with a difference in diffusivity of up to 7 orders of magnitude in the studied temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Relevance of non-equilibrium defect generation processes to resistive switching in TiO{sub 2}

First principles calculations are employed to identify atomistic pathways for the generation of vacancy-interstitial pair defects in TiO{sub 2}. We find that the formation of both oxygen and titanium defects induces a net dipole moment indicating that their formation can be assisted by an electric field. We also show that the activation barrier to formation of an oxygen vacancy defect can be reduced by trapping of holes which may be injected by the electrode. The calculated activation energies suggest that generation of titanium defects is more favorable than generation oxygen defects although activation energies in both cases are relatively high (>3.3 eV). These results provide much needed insight into an issue that has been widely debated but for which little definitive experimental information is available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Microstructure and mechanical properties of vanadium alloys after thermomechanical treatments

The results of investigation of dispersion strengthening effect on parameters of structural-phase states and characteristics of short-term strength and ductility of vanadium alloys of V–4Ti–4Cr, V–2.4Zr–0.25C, V–1.2Zr–8.8Cr and V–1.7Zr–4.2Cr–7.6W systems with different concentration of interstitial elements after optimized thermomechanical treatment mode were summarized. It was shown that for effective realization of dispersion strengthening by Orowan-type mechanism at least 25–50% of the initial volume fraction of coarse particles should be transformed into fine-disperse state and redistributed over the volume of material.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A photoluminescence study of excitonic grade CuInSe{sub 2} single crystals irradiated with 6 MeV electrons

High-quality single crystals of CuInSe{sub 2} with near-stoichiometric elemental compositions were irradiated with 6 MeV electrons, at doses from 10{sup 15} to 3 × 10{sup 18 }cm{sup −2}, and studied using photoluminescence (PL) at temperatures from 4.2 to 300 K. Before irradiation, the photoluminescence spectra reveal a number of sharp and well resolved lines associated with free- and bound-excitons. The spectra also show broader bands relating to free-to-bound transitions and their phonon replicas in the lower energy region below 1.0 eV. The irradiation with 6 MeV electrons reduces the intensity of the free- and the majority of the bound-exciton peaks. Such a reduction can be seen for doses above 10{sup 16 }cm{sup −2}. The irradiation induces new PL lines at 1.0215 eV and 0.9909 eV and also enhances the intensity of the lines at 1.0325 and 1.0102 eV present in the photoluminescence spectra before the irradiation. Two broad bands at 0.902 and 0.972 eV, respectively, are tentatively associated with two acceptor-type defects: namely, interstitial selenium (Se{sub i}) and copper on indium site (Cu{sub In}). After irradiation, these become more intense suggesting an increase in the concentration of these defects due to irradiation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Insights into cadmium diffusion mechanisms in two-stage diffusion profiles in solar-grade Cu(In,Ga)Se{sub 2} thin films

Cadmium diffusion experiments were performed on polished copper indium gallium diselenide (Cu(In,Ga)Se{sub 2} or CIGS) samples with resulting cadmium diffusion profiles measured by time-of-flight secondary ion mass spectroscopy. Experiments done in the annealing temperature range between 275 °C and 425 °C reveal two-stage cadmium diffusion profiles which may be indicative of multiple diffusion mechanisms. Each stage can be described by the standard solutions of Fick's second law. The slower cadmium diffusion in the first stage can be described by the Arrhenius equation D{sub 1} = 3 × 10{sup −4} exp (− 1.53 eV/k{sub B}T) cm{sup 2} s{sup −1}, possibly representing vacancy-meditated diffusion. The faster second-stage diffusion coefficients determined in these experiments match the previously reported cadmium diffusion Arrhenius equation of D{sub 2} = 4.8 × 10{sup −4} exp (−1.04 eV/k{sub B}T) cm{sup 2} s{sup −1}, suggesting an interstitial-based mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Low symmetry configurations of vacancy-oxygen complexes in irradiated silicon

Two new electron paramagnetic resonance (EPR) spectra, labeled KU2 and KU3, emerge as a result of annealing of γ-ray irradiated silicon crystals in the temperature range 360–560 °C. The EPR intensities of KU2 and KU3 increase in the upper range of the annealing temperature where the EPR peaks of the vacancy-oxygen complex (A-center) diminish. The angular dependence study shows that the EPR spectra of KU2 and KU3 resemble that of SL1, the excited triplet (spin S = 1) state of A-centers, but with slightly different g and D-tensors representing lowering in symmetries. Microscopic lattice distortions caused by capturing of extra interstitial oxygen atoms by the A-centers are proposed to be the source of lowering of the symmetries associated with KU2 and KU3.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Characterization and modelling of the boron-oxygen defect activation in compensated n-type silicon

A study of the activation of the light-induced degradation in compensated n-type Czochralski grown silicon is presented. A kinetic model is established that verifies the existence of both the fast and the slow components known from p-type and proves the quadratic dependence of the defect generation rates of both defects on the hole concentration. The model allows for the description of lifetime degradation kinetics in compensated n-type silicon under various intensities and is in accordance with the findings for p-type silicon. We found that the final concentrations of the slow defect component in compensated n-type silicon only depend on the interstitial oxygen concentration and on neither the boron concentration nor the equilibrium electron concentration n{sub 0}. The final concentrations of the fast defect component slightly increase with increasing boron concentration. The results on n-type silicon give new insight to the origin of the BO defect and question the existing models for the defect composition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Comparative analysis of the effects of tantalum doping and annealing on atomic layer deposited (Ta{sub 2}O{sub 5}){sub x}(Al{sub 2}O{sub 3}){sub 1−x} as potential gate dielectrics for GaN/Al{sub x}Ga{sub 1−x}N/GaN high electron mobility transistors

This paper describes a method to optimally combine wide band gap Al{sub 2}O{sub 3} with high dielectric constant (high-κ) Ta{sub 2}O{sub 5} for gate dielectric applications. (Ta{sub 2}O{sub 5}){sub x}(Al{sub 2}O{sub 3}){sub 1−x} thin films deposited by thermal atomic layer deposition (ALD) on GaN-capped Al{sub x}Ga{sub 1−x}N/GaN high electron mobility transistor (HEMT) structures have been studied as a function of the Ta{sub 2}O{sub 5} molar fraction. X-ray photoelectron spectroscopy shows that the bandgap of the oxide films linearly decreases from 6.5 eV for pure Al{sub 2}O{sub 3} to 4.6 eV for pure Ta{sub 2}O{sub 5}. The dielectric constant calculated from capacitance-voltage measurements also increases linearly from 7.8 for Al{sub 2}O{sub 3} up to 25.6 for Ta{sub 2}O{sub 5}. The effect of post-deposition annealing in N{sub 2} at 600 °C on the interfacial properties of undoped Al{sub 2}O{sub 3} and Ta-doped (Ta{sub 2}O{sub 5}){sub 0.12}(Al{sub 2}O{sub 3}){sub 0.88} films grown on GaN-HEMTs has been investigated. These conditions are analogous to the conditions used for source/drain contact formation in gate-first HEMT technology. A reduction of the Ga-O to Ga-N bond ratios at the oxide/HEMT interfaces is observed after annealing, which is attributed to a reduction of interstitial oxygen-related defects. As a result, the conduction band offsets (CBOs) of the Al{sub 2}O{sub 3}/GaN-HEMT and (Ta{sub 2}O{sub 5}){sub 0.16}(Al{sub 2}O{sub 3}){sub 0.84}/GaN-HEMT samples increased by ∼1.1 eV to 2.8 eV and 2.6 eV, respectively, which is advantageous for n-type HEMTs. The results demonstrate that ALD of Ta-doped Al{sub 2}O{sub 3} can be used to control the properties of the gate dielectric, allowing the κ-value to be increased, while still maintaining a sufficient CBO to the GaN-HEMT structure for low leakage currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Impurity and defect interactions during laser thermal annealing in Ge

The microscopic mechanisms involving dopants, contaminants, and defects in Ge during pulsed melting laser thermal annealing (LTA) are investigated in detail. Samples both un-implanted and implanted with As or B are processed by LTA as well as characterized in terms of chemical (1D and 3D), electrical, and strain profiling. The clustering of As is directly measured by 3D chemical profiling and correlated with its partial electrical activation along with a reduction of the lattice strain induced by As atoms. A semi-quantitative microscopic model involving the interaction with mobile As-vacancy (AsV) complexes is proposed to describe the clustering mechanism. Boron is shown to follow different clustering behavior that changes with depth and marked by completely different strain levels. Oxygen penetrates from the surface into all the samples as a result of LTA and, only in un-implanted Ge, it occupies an interstitial position inducing also positive strain in the lattice. On the contrary, data suggest that the presence of As or B forces O to assume different configurations with negligible strain, through O-V or O-B interactions for the two dopant species, respectively. These data suggest that LTA does not inject a significant amount of vacancies in Ge, at variance with Si, unless As atoms or possibly other n-type dopants are present. These results have to be carefully considered for modeling the LTA process in Ge and its implementation in technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

First-principles study of hydrogen-enhanced phosphorus diffusion in silicon

We present a first-principles study on the interstitial-mediated diffusion process of neutral phosphorus (P) atoms in a silicon crystal with the presence of mono-atomic hydrogen (H). By relaxing initial Si structures containing a P atom and an H atom, we derived four low-energy P-H-Si defect complexes whose formation energies are significantly lower than those of P-Si defect complexes. These four defect complexes are classified into two groups. In group A, an H atom is located near a Si atom, whereas in group B, an H atom is close to a P atom. We found that the H atom pairs with P or Si atom and changes the nature bonding between P and Si atoms from out-of-phase conjugation to in-phase conjugation. This fact results in the lower formation energies compare to the cases without H atom. For the migration of defect complexes, we have found that P-H-Si defect complexes can migrate with low barrier energies if an H atom sticks to either P or Si atom. Group B complexes can migrate from one lattice site to another with an H atom staying close to a P atom. Group A complexes cannot migrate from one lattice site to another without a transfer of an H atom from one Si atom to another Si atom. A change in the structure of defect complexes between groups A and B during the migration results in a transfer of an H atom between P and Si atoms. The results for diffusion of group B complexes show that the presence of mono-atomic H significantly reduces the activation energy of P diffusion in a Si crystal, which is considered as a summation of formation energy and migration barrier energy, leading to the enhancement of diffusion of P atoms at low temperatures, which has been suggested by recent experimental studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Three-dimensional interaction force and tunneling current spectroscopy of point defects on rutile TiO 2 (110)

Here, the extent to which point defects affect the local chemical reactivity and electronic properties of an oxide surface was evaluated with picometer resolution in all three spatial dimensions using simultaneous atomic force/scanning tunneling microscopy measurements performed on the (110) face of rutile TiO 2 . Oxygen atoms were imaged as protrusions in both data channels, corresponding to a rarely observed imaging mode for this prototypical metal oxide surface. Three-dimensional spectroscopy of interaction forces and tunneling currents was performed on individual surface and subsurface defects as a function of tip-sample distance. An interstitial defect assigned to a subsurface hydrogen atom is found to have a distinct effect on the local density of electronic states on the surface, but no detectable influence on the tip-sample interaction force. Meanwhile, spectroscopic data acquired on an oxygen vacancy highlight the role of the probe tip in chemical reactivity measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys

Alloying of Ni with Fe or Co reduces primary damage production under ion irradiation. Similar results have been obtained from classical molecular dynamics simulations of 1, 10, 20, and 40 keV collision cascades in Ni, NiFe, and NiCo. In all cases, a mix of imperfect stacking fault tetrahedra, faulted loops with a 1/3 {111} Burgers vector, and glissile interstitial loops with a 1/2 {110} Burgers vector were formed, along with small sessile point defect complexes and clusters. Primary damage reduction occurs by three mechanisms. First, Ni-Co, Ni-Fe, Co-Co, and Fe-Fe short-distance repulsive interactions are stiffer than Ni-Ni interactions, which lead to a decrease in damage formation during the transition from the supersonic ballistic regime to the sonic regime. This largely controls final defect production. Second, alloying decreases thermal conductivity, leading to a longer thermal spike lifetime. The associated annealing reduces final damage production. These two mechanisms are especially important at cascades energies less than 40 keV. Third, at the higher energies, the production of large defect clusters by subcascades is inhibited in the alloys. A number of challenges and limitations pertaining to predictive atomistic modeling of alloys under high-energy particle irradiation are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Asymmetric angular dependence of spin-transfer torques in CoFe/Mg-B-O/CoFe magnetic tunnel junctions

Using a first-principles noncollinear wave-function-matching method, we studied the spin-transfer torques (STTs) in CoFe/Mg-B-O/CoFe(001) magnetic tunnel junctions (MTJs), where three different types of B-doped MgO in the spacer are considered, including B atoms replacing Mg atoms (Mg{sub 3}BO{sub 4}), B atoms replacing O atoms (Mg{sub 4}BO{sub 3}), and B atoms occupying interstitial positions (Mg{sub 4}BO{sub 4}) in MgO. A strong asymmetric angular dependence of STT can be obtained both in ballistic CoFe/Mg{sub 3}BO{sub 4} and CoFe/Mg{sub 4}BO{sub 4} based MTJs, whereas a nearly symmetric STT curve is observed in the junctions based on CoFe/Mg{sub 4}BO{sub 3}. Furthermore, the asymmetry of the angular dependence of STT can be suppressed significantly by the disorder of B distribution. Such skewness of STTs in the CoFe/Mg-B-O/CoFe MTJs could be attributed to the interfacial resonance states induced by the B diffusion into MgO spacer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Li doped ZnO thin films for optoelectronic applications

We have prepared undoped (ZnO) and Li doped ZnO (LZO) thin films using cost effective sol gel spin coating method.The structural properties were analyzed by X-ray diffraction, and it showed that Li ions occupied interstitial positions in the LZO film. The optical properties like band bending effect, absorption length, band edge sharpness, which have direct impact on solar cell performance has been calculated. The room temperature photoluminescence spectra of the films showed dominant blue emission with CIE coordinate numbers (0.1384, 0.0836) for ZnO and (0.1356, 0.0910) for LZO. The dominating wavelength of the blue emission is present at 470.9 nm and 472.3 nm for ZnO and LZO films respectively. The structural and optical parameters determined in the present study could be used in LED applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗