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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Spatial correlation between chemical and topological defects in vitreous silica: UV-resonance Raman study

A spatial correlation between chemical and topological defects in the tetrahedron network in vitreous silica produced by a fusion process of natural quartz crystals was found by synchrotron-based UV resonance Raman experiments. Furthermore, a quantitative correlation between these defects was obtained by comparing visible Raman and UV absorption spectra. These results indicate that in vitreous silica produced by the fusion process the topological defects disturb the surrounding tetrahedral silica network and induce further disorder regions with sub nanometric sizes.

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

The effect of defects and disorder on the electronic properties of ZnIr{sub 2}O{sub 4}

We analyze by means of ab initio calculations the role of imperfections on the electronic structure of ZnIr{sub 2}O{sub 4}, ranging from point defects in the spinel phase to the fully amorphous phase. We find that interstitial defects and anion vacancies in the spinel have large formation energies, in agreement with the trends observed in other spinels. In contrast, cation vacancies and antisites have lower formation energies. Among them, the zinc antisite and the zinc vacancy are the defects with the lowest formation energy. They are found to act as acceptors, and may be responsible for the spontaneous hole doping in the material. They may also induce optical transitions that would reduce the transparency of the material. Amorphization of ZnIr{sub 2}O{sub 4} leads a large decrease of the band gap and appearance of localized states at the edges of the band gap region, which may act as charge traps and prevent amorphous ZnIr{sub 2}O{sub 4} from being a good hole conductor.

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

Point defect balance in epitaxial GaSb

Positron annihilation spectroscopy in both conventional and coincidence Doppler broadening mode is used for studying the effect of growth conditions on the point defect balance in GaSb:Bi epitaxial layers grown by molecular beam epitaxy. Positron annihilation characteristics in GaSb are also calculated using density functional theory and compared to experimental results. We conclude that while the main positron trapping defect in bulk samples is the Ga antisite, the Ga vacancy is the most prominent trap in the samples grown by molecular beam epitaxy. The results suggest that the p–type conductivity is caused by different defects in GaSb grown with different methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Point defects as a test ground for the local density approximation +U theory: Mn, Fe, and V{sub Ga} in GaN

Electronic structure of the Mn and Fe ions and of the gallium vacancy V{sub Ga} in GaN was analysed within the GGA + U approach. First, the +U term was treated as a free parameter, and applied to p(N), d(Mn), and d(Fe). The band gap of GaN is reproduced for U(N) ≈ 4 eV. The electronic structure of defect states was found to be more sensitive to the value of U than that of the bulk states. Both the magnitude and the sign of the U-induced energy shifts of levels depend on occupancies, and thus on the defect charge state. The energy shifts also depend on the hybridization between defect and host states, and thus are different for different level symmetries. In the case of V{sub Ga}, these effects lead to stabilization of spin polarization and the “negative-U{sub eff}” behavior. The values of Us were also calculated using the linear response approach, which gives U(Fe) ≈ U(Mn) ≈ 4 eV. This reproduces well the results of previous hybrid functionals calculations. However, the best agreement with the experimental data is obtained for vanishing or even negative U(Fe) and U(Mn)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Investigation of deep-level defects in Cu(In,Ga)Se{sub 2} thin films by a steady-state photocapacitance method

The properties of defect levels located 0.8 eV above the valence band in Cu(In{sub 1−x},Ga{sub x})Se{sub 2} thin films were investigated by a steady-state photocapacitance method. When illuminated by light with a photon energy of 0.8 eV at 60 K, a fast increase, followed by a slow increase, was observed in the photocapacitance transients of all samples. Upon being re-exposed, samples with a low bandgap energy showed a slow decrease in photocapacitance transients. These observations were interpreted using a configuration coordinate model assuming two states for the 0.8 eV defect: a stable state D and its metastable state D* with a large lattice relaxation. The difference in the evolution mechanisms of the photocapacitance transients was attributed to the difference in the optical transition of carriers between the two states of the 0.8 eV defect and the valence and conduction bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Defect states and charge trapping characteristics of HfO{sub 2} films for high performance nonvolatile memory applications

In this work, we present significant charge trapping memory effects of the metal-hafnium oxide-SiO{sub 2}-Si (MHOS) structure. The devices based on 800 °C annealed HfO{sub 2} film exhibit a large memory window of ∼5.1 V under ±10 V sweeping voltages and excellent charge retention properties with only small charge loss of ∼2.6% after more than 10{sup 4 }s retention. The outstanding memory characteristics are attributed to the high density of deep defect states in HfO{sub 2} films. We investigated the defect states in the HfO{sub 2} films by photoluminescence and photoluminescence excitation measurements and found that the defect states distributed in deep energy levels ranging from 1.1 eV to 2.9 eV below the conduction band. Our work provides further insights for the charge trapping mechanisms of the HfO{sub 2} based MHOS devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Inherent point defects at the thermal higher-Miller index (211)Si/SiO{sub 2} interface

Electron spin resonance (ESR) studies were carried out on the higher-Miller index (211)Si/SiO{sub 2} interface thermally grown in the temperature range T{sub ox} = 400–1066 °C to assess interface quality in terms of inherently incorporated point defects. This reveals the presence predominantly of two species of a P{sub b}-type interface defect (interfacial Si dangling bond), which, based on pertinent ESR parameters, is typified as P{sub b0}{sup (211)} variant, close to the P{sub b0} center observed in standard (100)Si/SiO{sub 2}—known as utmost detrimental interface trap. T{sub ox} ≳ 750 °C is required to minimize the P{sub b0}{sup (211)} defect density (∼4.2 × 10{sup 12 }cm{sup −2}; optimized interface). The data clearly reflect the non-elemental nature of the (211)Si face as an average of (100) and (111) surfaces. It is found that in oxidizing (211)Si at T{sub ox} ≳ 750 °C, the optimum Si/SiO{sub 2} interface quality is retained for the two constituent low-index (100) and (111) faces separately, indicating firm anticipating power for higher-index Si/SiO{sub 2} interfaces in general. It implies that, as a whole, the quality of a thermal higher-index Si/SiO{sub 2} interface can never surmount that of the low-index (100)Si/SiO{sub 2} structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Wave-particle dynamics of waveform and defect evolutions in undulated nonlinear self-excited dust acoustic waves

The wave-particle dynamics for the evolutions of defects and surrounding pitchfork type waveforms of a weakly disordered self-excited dust acoustic wave is experimentally investigated in an rf dusty plasma system. Particle trajectories are tracked and correlated with waveform evolution to construct an Eulerian-Lagrangian wave-particle dynamical picture. It is found that the local accumulation and depletion of particles in the wave crest and rear, respectively, determines the local crest speed, and the growth and decay of the local crest height, which in turn determine the waveform evolution. The local crest height and the focusing and defocusing of particle trajectories due to the transverse force fields from the tilted wave crest and the non-uniform crest height along the wave crest are the key factors to determine the above particle accumulation and depletion. It explains the observations such as the lower speed of smaller crests, the straightening of the leading front of the pitchfork waveform associated with the transverse motion of defect to the open side, and the vertical defect gliding in the wave frame through the detachment of the strongly kinked pitchfork branch followed by its reconnection with the trailing crest.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Atomically resolved structural determination of graphene and its point defects via extrapolation assisted phase retrieval

Previously reported crystalline structures obtained by an iterative phase retrieval reconstruction of their diffraction patterns seem to be free from displaying any irregularities or defects in the lattice, which appears to be unrealistic. We demonstrate here that the structure of a nanocrystal including its atomic defects can unambiguously be recovered from its diffraction pattern alone by applying a direct phase retrieval procedure not relying on prior information of the object shape. Individual point defects in the atomic lattice are clearly apparent. Conventional phase retrieval routines assume isotropic scattering. We show that when dealing with electrons, the quantitatively correct transmission function of the sample cannot be retrieved due to anisotropic, strong forward scattering specific to electrons. We summarize the conditions for this phase retrieval method and show that the diffraction pattern can be extrapolated beyond the original record to even reveal formerly not visible Bragg peaks. Such extrapolated wave field pattern leads to enhanced spatial resolution in the reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Defect state passivation at III-V oxide interfaces for complementary metal–oxide–semiconductor devices

The paper describes the reasons for the greater difficulty in the passivation of interface defects of III–V semiconductors like GaAs. These include the more complex reconstructions of the starting surface which already possess defect configurations, the possibility of injecting As antisites into the substrate which give rise to gap states, and the need to avoid As-As bonds and As dangling bonds which give rise to gap states. The nature of likely defect configurations in terms of their electronic structure is described. The benefits of diffusion barriers and surface nitridation are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of graphene defect on electronic structures of its interface with organic semiconductor

Electronic structures of copper hexadecafluorophthalocyanine (F{sub 16}CuPc)/graphene with different defect density were studied with ultra-violet photoelectron spectroscopy. We showed that the charge transfer interaction and charge flow direction can be interestingly tuned by controlling the defect density of graphene through time-controlled H{sub 2} plasma treatment. By increasing the treatment time of H{sub 2} plasma from 30 s to 5 min, both the interface surface dipole and the electron transporting barrier at F{sub 16}CuPc/graphene interface are significantly reduced from 0.86 to 0.56 eV and 0.71 to 0.29 eV, respectively. These results suggested that graphene's defect control is a simple approach for tuning electronic properties of organic/graphene interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Defect induced structural and thermoelectric properties of Sb{sub 2}Te{sub 3} alloy

Structural and thermoelectric properties of metallic and semiconducting Sb{sub 2}Te{sub 3} are reported. X-Ray diffraction and Raman spectroscopy studies reveal that semiconducting sample has higher defect density. Nature and origin of possible defects are highlighted. Semiconducting Sb{sub 2}Te{sub 3} hosts larger numbers of defects, which act as scattering center and give rise to the increased value of resistivity, thermopower, and power factor. Thermopower data indicate p-type nature of the synthesized samples. It is evidenced that the surface states are often mixed with the bulk state, giving rise to metallicity in Sb{sub 2}Te{sub 3}. Role of different scattering mechanism on the thermoelectric property of Sb{sub 2}Te{sub 3} is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Oxygen related recombination defects in Ta{sub 3}N{sub 5} water splitting photoanode

A key route to improving the performance of Ta{sub 3}N{sub 5} photoelectrochemical film devices in solar driving water splitting to hydrogen is to understand the nature of the serious recombination of photo-generated carriers. Here, by using the temperature-dependent photoluminescence (PL) spectrum, we confirmed that for the Ta{sub 3}N{sub 5} films prepared by nitriding Ta{sub 2}O{sub 5} precursor, one PL peak at 561 nm originates from deep-level defects recombination of the oxygen-enriched Ta{sub 3}N{sub 5} phases, and another one at 580 nm can be assigned to band recombination of Ta{sub 3}N{sub 5} itself. Both of the two bulk recombination processes may decrease the photoelectrochemical performance of Ta{sub 3}N{sub 5}. It was difficult to remove the oxygen-enriched impurities in Ta{sub 3}N{sub 5} films by increasing the nitriding temperatures due to their high thermodynamically stability. In addition, a broadening PL peak between 600 and 850 nm resulting from oxygen related surface defects was observed by the low-temperature PL measurement, which may induce the surface recombination of photo-generated carriers and can be removed by increasing the nitridation temperature. Our results provided direct experimental evidence to understand the effect of oxygen-related crystal defects in Ta{sub 3}N{sub 5} films on its photoelectric performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Waveguide splitting and squeezing in zero-index metamaterials embedded with defects

This paper theoretically investigates the reflective properties of splitting and squeezing devices based on a zero-index metamaterial (ZIM) waveguide embedded with defects. This structure can guarantee no reflections, making it possible to build reflectionless splitters and squeezers. Moreover, the proposed theory has been used to couple input and output waveguides with different cross sections and to achieve an arbitrary angle of exotic transmission. The proposed defect structure can offer potential advances in cloaking, splitting, and squeezing technologies without restricting the object’s shape. Active control of exotic transmission can occur by incorporating tunable parameters into the defects and the ZIM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Theoretical insights on the electro-thermal transport properties of monolayer MoS{sub 2} with line defects

Two dimensional (2D) materials demonstrate several novel electrical, mechanical, and thermal properties which are quite distinctive to those of their bulk form. Among many others, one important potential application of the 2D material is its use in the field of energy harvesting. Owing to that, here we present a detailed study on electrical as well as thermal transport of monolayer MoS{sub 2}, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we also consider various line defects which have been experimentally observed in mechanically exfoliated MoS{sub 2} samples. For calculating various parameters related to the electrical transmission, we employ the non-equilibrium Green's function-density functional theory combination. However, to obtain the phonon transmission, we take help of the parametrized Stillinger-Weber potential which can accurately delineate the inter-atomic interactions for the monolayer MoS{sub 2}. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS{sub 2} flake. Moreover, we also report a comparative analysis showing the temperature dependency of the thermoelectric figure of merit values, as obtained for the perfect as well as the other defective 2D samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Study of defect formation from process step anomalies in limited boron source diffusion in crystalline silicon

In limited dopant source diffusion process, the deposition and the drive in conditions of the source play an important role in pn- junction formation. The pre diffusion anomalies can introduce defects in the emitter region during the process of diffusion which can glide into the bulk region. So, the defects formed in the emitter region due to different pre diffusion issues are studied in this work with boron spin on dopant source diffused in n-type crystalline Si. The samples are prepared for different diffusion conditions of times carried out at diffusion temperature of 900°C. Different characterization techniques used in this work confirms the presence of these defects in the emitter region. The dopant distribution under the same diffusion condition result in non- uniformity, varying the junction depth of the emitter. A single process step anomaly is sufficient enough to degrade the emitter performance and should be avoided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Influences of defects evolvement on the properties of sputtering deposited ZnO:Al films upon hydrogen annealing

Understanding how the defects interact with each other and affect the properties of ZnO:Al films is very important for improving their performance as a transparent conductive oxide (TCO). In the present work, we studied the effects of hydrogen annealing on the structural, optical and electrical properties of ZnO:Al films prepared by magnetron sputtering. High resolution transmission electron microscopy observations reveal that annealing at ∼300 {sup o}C induces the formation of partial dislocations (PD) and stacking faults (SF), which disrupt the lattice periodicity leading to decreased grain size. Annealing at temperatures above ∼500 {sup o}C can remove the PD and SF, but large number of zinc vacancies will be generated. Our results show that when films are annealed at ∼500 {sup o}C, the oxygen-related defects (interstitials O{sub i}, etc.) in the as-grown films can be remarkably removed or converted, which lead to increments in the carrier concentration, mobility, and the transmittance in the visible range. At annealing temperatures above 550 {sup o}C, the hydrogen etching effect becomes predominant, and Al donors are deactivated by zinc vacancies. We also find an abnormal endothermic process by thermal analysis and an abnormal increase in the resistivity during heating the sample under hydrogen atmosphere, based on which the interaction of O{sub i} with the defects (mainly Al donors and PD) is discussed. It is also demonstrated that by annealing the as-grown AZO films at ∼500 {sup o}C under hydrogen atmosphere, high performance TCO films with a low resistivity of 4.48 × 10{sup −4} Ωcm and high transmittance of above 90% in the visible light are obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations

The energetics, structures, and properties of lattice defects in semiconductors are discussed on the basis of predictions using first-principles calculations. New insights into the atomistic and electronic structure of point defects are obtained, including significant off-centering of Ti antisite defects and local octahedral rotation around O vacancies in SrTiO{sub 3}, both of which are accompanied by electron localization. Another example is the formation of a luminous dopant-vacancy complex in cubic BN. Band alignment at semiconductor surfaces and heterointerfaces is also discussed, with a focus on approximation dependence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗