Dynamics of Defects and Dopants in Complex Systems: Si and Oxide Surfaces and Interfaces

NASA Astrophysics Data System (ADS)

Kirichenko, Taras; Yu, Decai; Banarjee, Sanjay; Hwang, Gyeong

2004-10-01

Fabrication of forthcoming nanometer scale electronic devices faces many difficulties including formation of extremely shallow and highly doped junctions. At present, ultra-low-energy ion implantation followed by high-temperature thermal annealing is most widely used to fabricate such ultra-shallow junctions. In the process, a great challenge lies in achieving precise control of redistribution and electrical activation of dopant impurities. Native defects (such as vacancies and interstitials) generated during implantation are known to be mainly responsible for the TED and also influence significantly the electrical activation/deactivation. Defect-dopant dynamics is rather well understood in crystalline Si and SiO2. However, little is known about their diffusion and annihilation (or precipitation) at the surfaces and interfaces, despite its growing importance in determining junction profiles as device dimensions get smaller. In this talk, we will present our density functional theory calculation results on the atomic and electronic structure and dynamical behavior of native defects and dopant-defect complexes in disordered/strained Si and oxide systems, such as i) clean and absorbent-modified Si(100) surface and subsurface layers, ii) amorphous-crystalline Si interfaces and iii) amorphous SiO2/Si interfaces. The fundamental understanding and data is essential in developing a comprehensive kinetic model for junction formation, which would contribute greatly in improving current process technologies.

Tight-binding molecular-dynamics study of point defects in GaAs

NASA Astrophysics Data System (ADS)

Seong, Hyangsuk; Lewis, Laurent J.

1995-08-01

Tight-binding molecular-dynamics simulations at 0 K have been performed in order to study the effect of defects (vacancies and antisites) in different states of charge on the electronic and structural properties of GaAs. Relaxations are fully included in the model, and for each defect we calculate the local atomic structure, the volume change upon relaxing, the formation energy (including chemical potential contributions), and the ionization levels. We find Ga vacancies to relax by an amount which is independent of the state of charge, consistent with positron lifetime measurements. Our calculations also predict Ga vacancies to exhibit a negative-U effect, and to assume a triply negative charge state for most values of the electron chemical potential. The relaxation of As vacancies, on the contrary, depends sensitively on the state of charge. The model confirms the two experimentally observed ionization levels for this defect, just below the conduction-band minimum. Likewise, Ga antisites exhibit large relaxations. In fact, in the neutral state, relaxation is so large that it leads to a ``broken-bond'' configuration, in excellent accord with the first-principles calculations of Zhang and Chadi [Phys. Rev. Lett. 64, 1789 (1990)]. This system also exhibits a negative-U effect, for values of the electron chemical potential near midgap. For As antisites, we find only a weak relaxation, independent of the charge. The model predicts the neutral state of the defect to be the ground state for values of the electron chemical potential near and above midgap, which supports the view that the EL2 defect is a neutral As antisite. Upon comparing the formation energies of the various defects we finally find that, for all values of the atomic chemical potentials, antisites are most likely to occur than vacancies.

Visualization and quantification of deformation processes controlling the mechanical response of alloys in aggressive environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robertson, Ian M.

The overall objective of this program was to develop the technique of electron tomography for studies of defects and to couple it with real time dynamic experiments such that four-dimensional (time and three spatial dimensions) characterization of dislocation interactions with defects is feasible and apply it to discovery of the fundamental unit processes of dislocation-defect interactions in metallic systems. Strategies to overcome the restrictions normally associated with electron tomography and to make it practical within the constraints of conducting a dynamic experiment in the transmission electron microscope were developed. These methods were used to determine the mechanism controlling the transfermore » of slip across grain boundaries in FCC and HCP metals, dislocation precipitate interactions in Al alloys, and dislocation-dislocation interactions in HCP Ti. In addition, preliminary investigations of slip transfer across cube-on-cube and incoherent twin interfaces in a multi-layered system, thermal stability of grains in nanongrained Ni and Fe, and on corrosion of Fe films were conducted.« less

Single-layer 1T‧-MoS2 under electron irradiation from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Pizzochero, Michele; Yazyev, Oleg V.

2018-04-01

Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry out an atomically-precise manipulation of the lattice, a detailed understanding of the beam-induced events occurring at the atomic scale is necessary. Here, we investigate the response of 1T' -MoS2 to the electron irradiation by ab initio molecular dynamics means. Our simulations suggest that an electron beam with energy smaller than 75 keV does not result in any knock-on damage. The displacement threshold energies are different for the two nonequivalent sulfur atoms in 1T' -MoS2 and strongly depend on whether the top or bottom chalcogen layer is considered. As a result, a careful tuning of the beam energy can promote the formation of ordered defects in the sample. We further discuss the effect of the electron irradiation in the neighborhood of a defective site, the mobility of the sulfur vacancies created and their tendency to aggregate. Overall, our work provides useful guidelines for the imaging and the defect engineering of 1T' -MoS2 using electron microscopy.

Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy

PubMed Central

Amino, T.; Arakawa, K.; Mori, H.

2016-01-01

The dynamic behaviour of atomic-size disarrangements of atoms—point defects (self-interstitial atoms (SIAs) and vacancies)—often governs the macroscopic properties of crystalline materials. However, the dynamics of SIAs have not been fully uncovered because of their rapid migration. Using a combination of high-voltage transmission electron microscopy and exhaustive kinetic Monte Carlo simulations, we determine the dynamics of the rapidly migrating SIAs from the formation process of the nanoscale SIA clusters in tungsten as a typical body-centred cubic (BCC) structure metal under the constant-rate production of both types of point defects with high-energy electron irradiation, which must reflect the dynamics of individual SIAs. We reveal that the migration dimension of SIAs is not three-dimensional (3D) but one-dimensional (1D). This result overturns the long-standing and well-accepted view of SIAs in BCC metals and supports recent results obtained by ab-initio simulations. The SIA dynamics clarified here will be one of the key factors to accurately predict the lifetimes of nuclear fission and fusion materials. PMID:27185352

Femtosecond electron imaging of defect-modulated phonon dynamics

PubMed Central

Cremons, Daniel R.; Plemmons, Dayne A.; Flannigan, David J.

2016-01-01

Precise manipulation and control of coherent lattice oscillations via nanostructuring and phonon-wave interference has the potential to significantly impact a broad array of technologies and research areas. Resolving the dynamics of individual phonons in defect-laden materials presents an enormous challenge, however, owing to the interdependent nanoscale and ultrafast spatiotemporal scales. Here we report direct, real-space imaging of the emergence and evolution of acoustic phonons at individual defects in crystalline WSe2 and Ge. Via bright-field imaging with an ultrafast electron microscope, we are able to image the sub-picosecond nucleation and the launch of wavefronts at step edges and resolve dispersion behaviours during propagation and scattering. We discover that the appearance of speed-of-sound (for example, 6 nm ps−1) wavefronts are influenced by spatially varying nanoscale strain fields, taking on the appearance of static bend contours during propagation. These observations provide unprecedented insight into the roles played by individual atomic and nanoscale features on acoustic-phonon dynamics. PMID:27079790

Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys

DOE PAGES

Zhang, Yanwen; Stocks, George Malcolm; Jin, Ke; ...

2015-10-28

A long-standing objective in materials research is to understand how energy is dissipated in both the electronic and atomic subsystems in irradiated materials, and how related non-equilibrium processes may affect defect dynamics and microstructure evolution. Here we show that alloy complexity in concentrated solid solution alloys having both an increasing number of principal elements and altered concentrations of specific elements can lead to substantial reduction in the electron mean free path and thermal conductivity, which has a significant impact on energy dissipation and consequentially on defect evolution during ion irradiation. Enhanced radiation resistance with increasing complexity from pure nickel tomore » binary and to more complex quaternary solid solutions is observed under ion irradiation up to an average damage level of 1 displacement per atom. Understanding how materials properties can be tailored by alloy complexity and their influence on defect dynamics may pave the way for new principles for the design of radiation tolerant structural alloys.« less

Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

We use the two-temperature model in molecular dynamic simulations of 150 keV Ni ion cascades in nickel and nickel-based alloys to investigate the effect of the energy exchange between the atomic and the electronic systems during the primary stages of radiation damage. We find that the electron-phonon interactions result in a smaller amount of defects and affect the cluster formation, resulting in smaller clusters. These results indicate that ignoring the local heating due to the electrons results in the overestimation of the amount of damage and the size of the defect clusters. A comparison of the average defect production tomore » the Norgett-Robinson-Torrens (NRT) prediction over a range of energies is provided.« less

Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems

DOE PAGES

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

2018-01-18

We use the two-temperature model in molecular dynamic simulations of 150 keV Ni ion cascades in nickel and nickel-based alloys to investigate the effect of the energy exchange between the atomic and the electronic systems during the primary stages of radiation damage. We find that the electron-phonon interactions result in a smaller amount of defects and affect the cluster formation, resulting in smaller clusters. These results indicate that ignoring the local heating due to the electrons results in the overestimation of the amount of damage and the size of the defect clusters. A comparison of the average defect production tomore » the Norgett-Robinson-Torrens (NRT) prediction over a range of energies is provided.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; Myers, M. T.; Shao, L.; Kucheyev, S. O.

2015-10-01

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ˜4-13 ms and a diffusion length of ˜15-50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.

Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation

NASA Astrophysics Data System (ADS)

Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

2018-01-01

Ab initio molecular dynamics simulations of low energy recoil events in wurtzite AlN have been performed to determine threshold displacement energies, defect production and evolution mechanisms, role of partial charge transfer during the process, and the influence of irradiation-induced defects on the properties of AlN. The results show that the threshold displacement energies, Ed, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum Ed values are determined to be 19 eV and 55 eV for N and Al atom, respectively, which occur along the [ 1 ¯ 1 ¯ 20 ] direction. In general, the threshold displacement energies for N are smaller than those for Al atom, indicating the N defects would be dominant under irradiation. The defect production mechanisms have been analyzed. It is found that charge transfer and redistribution for both the primary knock-on atom and the subsequent recoil atoms play a significant role in defect production and evolution. Similar to the trend in oxide materials, there is a nearly linear relationship between Ed and the total amount of charge transfer at the potential energy peak in AlN, which provides guidance on the development of charge-transfer interatomic potentials for classic molecular dynamics simulations. Finally, the response behavior of AlN to low energy irradiation is qualitatively investigated. The existence of irradiation-induced defects significantly modifies the electronic structure, and thus affects the magnetic, electronic and optical properties of AlN. These findings further enrich the understanding of defects in the wide bandgap semiconductor of AlN.

Investigation of point and extended defects in electron irradiated silicon—Dependence on the particle energy

NASA Astrophysics Data System (ADS)

Radu, R.; Pintilie, I.; Nistor, L. C.; Fretwurst, E.; Lindstroem, G.; Makarenko, L. F.

2015-04-01

This work is focusing on generation, time evolution, and impact on the electrical performance of silicon diodes impaired by radiation induced active defects. n-type silicon diodes had been irradiated with electrons ranging from 1.5 MeV to 27 MeV. It is shown that the formation of small clusters starts already after irradiation with high fluence of 1.5 MeV electrons. An increase of the introduction rates of both point defects and small clusters with increasing energy is seen, showing saturation for electron energies above ˜15 MeV. The changes in the leakage current at low irradiation fluence-values proved to be determined by the change in the configuration of the tri-vacancy (V3). Similar to V3, other cluster related defects are showing bistability indicating that they might be associated with larger vacancy clusters. The change of the space charge density with irradiation and with annealing time after irradiation is fully described by accounting for the radiation induced trapping centers. High resolution electron microscopy investigations correlated with the annealing experiments revealed changes in the spatial structure of the defects. Furthermore, it is shown that while the generation of point defects is well described by the classical Non Ionizing Energy Loss (NIEL), the formation of small defect clusters is better described by the "effective NIEL" using results from molecular dynamics simulations.

Probing Photoexcited Carriers in a Few-Layer MoS2 Laminate by Time-Resolved Optical Pump-Terahertz Probe Spectroscopy.

PubMed

Kar, Srabani; Su, Y; Nair, R R; Sood, A K

2015-12-22

We report the dynamics of photoinduced carriers in a free-standing MoS2 laminate consisting of a few layers (1-6 layers) using time-resolved optical pump-terahertz probe spectroscopy. Upon photoexcitation with the 800 nm pump pulse, the terahertz conductivity increases due to absorption by the photoinduced charge carriers. The relaxation of the non-equilibrium carriers shows fast as well as slow decay channels, analyzed using a rate equation model incorporating defect-assisted Auger scattering of photoexcited electrons, holes, and excitons. The fast relaxation time occurs due to the capture of electrons and holes by defects via Auger processes, resulting in nonradiative recombination. The slower relaxation arises since the excitons are bound to the defects, preventing the defect-assisted Auger recombination of the electrons and the holes. Our results provide a comprehensive understanding of the non-equilibrium carrier kinetics in a system of unscreened Coulomb interactions, where defect-assisted Auger processes dominate and should be applicable to other 2D systems.

Characterization of point defects in monolayer arsenene

NASA Astrophysics Data System (ADS)

Liang, Xiongyi; Ng, Siu-Pang; Ding, Ning; Wu, Chi-Man Lawrence

2018-06-01

Topological defects that are inevitably found in 2D materials can dramatically affect their properties. Using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) method, the structural, thermodynamic, electronic and magnetic properties of six types of typical point defects in arsenene, i.e. the Stone-Wales defect, single and double vacancies and adatoms, were systemically studied. It was found that these defects were all more easily generated in arsenene with lower formation energies than those with graphene and silicene. Stone-Wales defects can be transformed from pristine arsenene by overcoming a barrier of 2.19 eV and single vacancy defects tend to coalesce into double vacancy defects by diffusion. However, a type of adatom defect does not exhibit kinetic stability at room temperature. In addition, SV defects and another type of adatom defect can remarkably affect the electronic and magnetic properties of arsenene, e.g. they can introduce localized states near the Fermi level, as well as a strongly local magnetic moment due to dangling bond and unpaired electron. Furthermore, the simulated scanning tunneling microscopy (STM) and Raman spectroscopy were computed and the types of point defects can be fully characterized by correlating the STM images and Raman spectra to the defective atomistic structures. The results provide significant insights to the effect of defects in arsenene for potential applications, as well as identifications of two helpful tools (STM and Raman spectroscopy) to distinguish the type of defects in arsenene for future experiments.

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

Role of topographical defects in organic film growth of 4,4' -biphenyldicarboxylic acid on graphene: A low-energy electron microscopy study

NASA Astrophysics Data System (ADS)

Khokhar, Fawad S.; van Gastel, Raoul; Poelsema, Bene

2010-11-01

We have used low-energy electron microscopy (LEEM) to study the formation of self-assembled molecular networks on graphene sheets. 4,4' -biphenyldicarboxylic acid (BDA) molecular networks were grown using organic molecular beam epitaxy. LEEM images provide direct insight in the growth dynamics and show that defects in the graphene play a crucial role in the final morphology of the molecular film that forms. BDA is demonstrated to form hydrogen bond-stabilized chains on graphene. Dark-field LEEM images reveal that the same defects that determine the morphology of the film, also direct the orientation of the domains, highlighting the importance of understanding the role of defects in epitaxial processes on graphene.

Spatially-resolved mapping of history-dependent coupled electrochemical and electronical behaviors of electroresistive NiO

DOE PAGES

Sugiyama, Issei; Kim, Yunseok; Jesse, Stephen; ...

2014-10-22

Bias-induced oxygen ion dynamics underpins a broad spectrum of electroresistive and memristive phenomena in oxide materials. Although widely studied by device-level and local voltage-current spectroscopies, the relationship between electroresistive phenomena, local electrochemical behaviors, and microstructures remains elusive. Here, the interplay between history-dependent electronic transport and electrochemical phenomena in a NiO single crystalline thin film with a number of well-defined defect types is explored on the nanometer scale using an atomic force microscopy-based technique. A variety of electrochemically-active regions were observed and spatially resolved relationship between the electronic and electrochemical phenomena was revealed. The regions with pronounced electroresistive activity were furthermore » correlated with defects identified by scanning transmission electron microscopy. Using fully coupled mechanical-electrochemical modeling, we illustrate that the spatial distribution of strain plays an important role in electrochemical and electroresistive phenomena. In conclusion, these studies illustrate an approach for simultaneous mapping of the electronic and ionic transport on a single defective structure level such as dislocations or interfaces, and pave the way for creating libraries of defect-specific electrochemical responses.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Myers, M. T.; Charnvanichborikarn, S.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependencemore » of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ∼4–13 ms and a diffusion length of ∼15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE PAGES

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; ...

2015-10-06

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Ultrafast carrier dynamics in a GaN/Al 0.18Ga0.82N superlattice

NASA Astrophysics Data System (ADS)

Mahler, Felix; Tomm, Jens W.; Reimann, Klaus; Woerner, Michael; Elsaesser, Thomas; Flytzanis, Christos; Hoffmann, Veit; Weyers, Markus

2018-04-01

Relaxation processes of photoexcited carriers in a GaN /Al0.18Ga0.82N superlattice are studied in femtosecond spectrally resolved reflectivity measurements at ambient temperature. The transient reflectivity reveals electron trapping into defect states close to the conduction-band minimum with a 150-200 fs time constant, followed by few-picosecond carrier cooling. A second slower trapping process into a different manifold of defect states is observed on a time scale of approximately 10 ps. Our results establish the prominent role of structural defects and disorder for ultrafast carrier dynamics in nitride semiconductor structures.

Thermal conductivity of graphene with defects induced by electron beam irradiation.

PubMed

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L; Mulchandani, Ashok; Lake, Roger K; Balandin, Alexander A

2016-08-14

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ∼7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 10(10) cm(-2) to 1.8 × 10(11) cm(-2) the thermal conductivity decreases from ∼(1.8 ± 0.2) × 10(3) W mK(-1) to ∼(4.0 ± 0.2) × 10(2) W mK(-1) near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ∼400 W mK(-1). The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.

Processing-Induced Electrically Active Defects in Black Silicon Nanowire Devices.

PubMed

Carapezzi, Stefania; Castaldini, Antonio; Mancarella, Fulvio; Poggi, Antonella; Cavallini, Anna

2016-04-27

Silicon nanowires (Si NWs) are widely investigated nowadays for implementation in advanced energy conversion and storage devices, as well as many other possible applications. Black silicon (BSi)-NWs are dry etched NWs that merge the advantages related to low-dimensionality with the special industrial appeal connected to deep reactive ion etching (RIE). In fact, RIE is a well established technique in microelectronics manufacturing. However, RIE processing could affect the electrical properties of BSi-NWs by introducing deep states into their forbidden gap. This work applies deep level transient spectroscopy (DLTS) to identify electrically active deep levels and the associated defects in dry etched Si NW arrays. Besides, the successful fitting of DLTS spectra of BSi-NWs-based Schottky barrier diodes is an experimental confirmation that the same theoretical framework of dynamic electronic behavior of deep levels applies in bulk as well as in low dimensional structures like NWs, when quantum confinement conditions do not occur. This has been validated for deep levels associated with simple pointlike defects as well as for deep levels associated with defects with richer structures, whose dynamic electronic behavior implies a more complex picture.

Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation

DOE PAGES

Xi, Jianqi; Liu, Bin; Zhang, Yanwen; ...

2018-01-30

Ab initio molecular dynamics simulations of low energy recoil events in wurtzite AlN have been performed to determine threshold displacement energies, defect production and evolution mechanisms, role of partial charge transfer during the process, and the influence of irradiation-induced defects on the properties of AlN. Here, the results show that the threshold displacement energies, E d, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum E d values are determined to be 19 eV and 55 eV for N and Al atom, respectively, which occur along the [more » $$\\overline{11}20$$] direction. In general, the threshold displacement energies for N are smaller than those for Al atom, indicating the N defects would be dominant under irradiation. The defect production mechanisms have been analyzed. It is found that charge transfer and redistribution for both the primary knock-on atom and the subsequent recoil atoms play a significant role in defect production and evolution. Similar to the trend in oxide materials, there is a nearly linear relationship between E d and the total amount of charge transfer at the potential energy peak in AlN, which provides guidance on the development of charge-transfer interatomic potentials for classic molecular dynamics simulations. Finally, the response behavior of AlN to low energy irradiation is qualitatively investigated. The existence of irradiation-induced defects significantly modifies the electronic structure, and thus affects the magnetic, electronic and optical properties of AlN. In conclusion, these findings further enrich the understanding of defects in the wide bandgap semiconductor of AlN.« less

Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xi, Jianqi; Liu, Bin; Zhang, Yanwen

Ab initio molecular dynamics simulations of low energy recoil events in wurtzite AlN have been performed to determine threshold displacement energies, defect production and evolution mechanisms, role of partial charge transfer during the process, and the influence of irradiation-induced defects on the properties of AlN. Here, the results show that the threshold displacement energies, E d, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum E d values are determined to be 19 eV and 55 eV for N and Al atom, respectively, which occur along the [more » $$\\overline{11}20$$] direction. In general, the threshold displacement energies for N are smaller than those for Al atom, indicating the N defects would be dominant under irradiation. The defect production mechanisms have been analyzed. It is found that charge transfer and redistribution for both the primary knock-on atom and the subsequent recoil atoms play a significant role in defect production and evolution. Similar to the trend in oxide materials, there is a nearly linear relationship between E d and the total amount of charge transfer at the potential energy peak in AlN, which provides guidance on the development of charge-transfer interatomic potentials for classic molecular dynamics simulations. Finally, the response behavior of AlN to low energy irradiation is qualitatively investigated. The existence of irradiation-induced defects significantly modifies the electronic structure, and thus affects the magnetic, electronic and optical properties of AlN. In conclusion, these findings further enrich the understanding of defects in the wide bandgap semiconductor of AlN.« less

Electronic structure of oxygen-vacancy defects in amorphous In-Ga-Zn-O semiconductors

NASA Astrophysics Data System (ADS)

Noh, Hyeon-Kyun; Chang, K. J.; Ryu, Byungki; Lee, Woo-Jin

2011-09-01

We perform first-principles density functional calculations to investigate the atomic and electronic properties of various O-vacancy (VO) defects in amorphous indium gallium zinc oxides (a-IGZO). The formation energies of VO have a tendency to increase with increasing number of neighboring Ga atoms, whereas they are generally low in the environment surrounded with In atoms. Thus, adding Ga atoms suppresses the formation of O-deficiency defects, which are considered as the origin of device instability in a-IGZO-based thin film transistors. The conduction band edge state is characterized by the In s orbital and insensitive to disorder, in good agreement with the experimental finding that increasing the In content enhances the carrier density and mobility. In a-IGZO, while most VO defects are deep donors, some of the defects act as shallow donors due to local environments different from those in crystalline oxides. As ionized O vacancies can capture electrons, it is suggested that these defects are responsible for positive shifts of the threshold voltage observed under positive gate bias stress. Under light illumination stress, VO defects can be ionized, becoming VO2+ defects due to the negative-U behavior. When electrons are captured by applying a negative bias voltage, ionized VO2+ defects return to the original neutral charge state. Through molecular dynamics simulations, we find that the initial neutral state is restored by annealing, in good agreement with experiments, although the annealing temperature depends on the local environment. Our calculations show that VO defects play an important role in the instability of a-IGZO-based devices.

A new oxidation based technique for artifact free TEM specimen preparation of nuclear graphite

NASA Astrophysics Data System (ADS)

Johns, Steve; Shin, Wontak; Kane, Joshua J.; Windes, William E.; Ubic, Rick; Karthik, Chinnathambi

2018-07-01

Graphite is a key component in designs of current and future nuclear reactors whose in-service lifetimes are dependent upon the mechanical performance of the graphite. Irradiation damage from fast neutrons creates lattice defects which have a dynamic effect on the microstructure and mechanical properties of graphite. Transmission electron microscopy (TEM) can offer real-time monitoring of the dynamic atomic-level response of graphite subjected to irradiation; however, conventional TEM specimen-preparation techniques, such as argon ion milling itself, damage the graphite specimen and introduce lattice defects. It is impossible to distinguish these defects from the ones created by electron or neutron irradiation. To ensure that TEM specimens are artifact-free, a new oxidation-based technique has been developed. Bulk nuclear grades of graphite (IG-110 and NBG-18) and highly oriented pyrolytic graphite (HOPG) were initially mechanically thinned to ∼60 μm. Discs 3 mm in diameter were then oxidized at temperatures between 575 °C and 625 °C in oxidizing gasses using a new jet-polisher-like set-up in order to achieve optimal oxidation conditions to create self-supporting electron-transparent TEM specimens. The quality of these oxidized specimens were established using optical and electron microscopy. Samples oxidized at 575 °C exhibited large areas of electron transparency and the corresponding lattice imaging showed no apparent damage to the graphite lattice.

A new oxidation based technique for artifact free TEM specimen preparation of nuclear graphite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johns, Steve; Shin, Wontak; Kane, Joshua J.

Graphite is a key component in designs of current and future nuclear reactors whose in-service lifetimes are dependent upon the mechanical performance of the graphite. Irradiation damage from fast neutrons creates lattice defects which have a dynamic effect on the microstructure and mechanical properties of graphite. Transmission electron microscopy (TEM) can offer real-time monitoring of the dynamic atomic-level response of graphite subjected to irradiation; however, conventional TEM specimen-preparation techniques, such as argon ion milling itself, damage the graphite specimen and introduce lattice defects. It is impossible to distinguish these defects from the ones created by electron or neutron irradiation. Thus,tomore » ensure that TEM specimens are artifact-free, a new oxidation-based technique has been developed. Bulk nuclear grades of graphite (IG-110 and NBG-18) and highly oriented pyrolytic graphite (HOPG) were initially mechanically thinned to ~60μm. Discs 3mm in diameter were then oxidized at temperatures between 575°C and 625°C in oxidizing gasses using a new jet-polisher-like set-up in order to achieve optimal oxidation conditions to create self-supporting electron-transparent TEM specimens. The quality of these oxidized specimens were established using optical and electron microscopy. Samples oxidized at 575°C exhibited large areas of electron transparency and the corresponding lattice imaging showed no apparent damage to the graphite lattice.« less

A new oxidation based technique for artifact free TEM specimen preparation of nuclear graphite

DOE PAGES

Johns, Steve; Shin, Wontak; Kane, Joshua J.; ...

2018-04-03

Graphite is a key component in designs of current and future nuclear reactors whose in-service lifetimes are dependent upon the mechanical performance of the graphite. Irradiation damage from fast neutrons creates lattice defects which have a dynamic effect on the microstructure and mechanical properties of graphite. Transmission electron microscopy (TEM) can offer real-time monitoring of the dynamic atomic-level response of graphite subjected to irradiation; however, conventional TEM specimen-preparation techniques, such as argon ion milling itself, damage the graphite specimen and introduce lattice defects. It is impossible to distinguish these defects from the ones created by electron or neutron irradiation. Thus,tomore » ensure that TEM specimens are artifact-free, a new oxidation-based technique has been developed. Bulk nuclear grades of graphite (IG-110 and NBG-18) and highly oriented pyrolytic graphite (HOPG) were initially mechanically thinned to ~60μm. Discs 3mm in diameter were then oxidized at temperatures between 575°C and 625°C in oxidizing gasses using a new jet-polisher-like set-up in order to achieve optimal oxidation conditions to create self-supporting electron-transparent TEM specimens. The quality of these oxidized specimens were established using optical and electron microscopy. Samples oxidized at 575°C exhibited large areas of electron transparency and the corresponding lattice imaging showed no apparent damage to the graphite lattice.« less

Origin of High Electronic Quality in Solar Cell Absorber CH3NH3PbI3

NASA Astrophysics Data System (ADS)

Yin, Wanjian; Shi, Tingting; Wei, Suhua; Yan, Yanfa

Thin-film solar cells based on CH3NH3PbI3 halide perovskites have recently shown remarkable performance. First-principle calculations and molecular dynamic simulations show that the structure of pristine CH3NH3PbI3 is much more disordered than the inorganic archetypal thin-film semiconductor CdTe. However, the structural disorders from thermal fluctuation, point defects and grain boundaries introduce rare deep defect states within the bandgaps; therefore, the material has high electronic quality. We have further shown that this unusually high electronic quality is attributed to the unique electronic structures of halide perovskite: the strong coupling between cation lone-pair Pb s orbitals and anion p orbitals and the large atomic size of constitute cation atoms. We further found that although CH3NH3PbI3 GBs do not introduce a deep gap state, the defect level close to the VBM can still act as a shallow hole trap state. Cl and O can spontaneously segregate into GBs and passivate those defect levels and deactivate the trap state.

Carbon Nanotubes: Molecular Electronic Components

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Saini, Subhash; Menon, Madhu

1997-01-01

The carbon Nanotube junctions have recently emerged as excellent candidates for use as the building blocks in the formation of nanoscale molecular electronic networks. While the simple joint of two dissimilar tubes can be generated by the introduction of a pair of heptagon-pentagon defects in an otherwise perfect hexagonal graphene sheet, more complex joints require other mechanisms. In this work we explore structural characteristics of complex 3-point junctions of carbon nanotubes using a generalized tight-binding molecular-dynamics scheme. The study of pi-electron local densities of states (LDOS) of these junctions reveal many interesting features, most prominent among them being the defect-induced states in the gap.

Thermoelectric phonon-glass electron-crystal via ion beam patterning of silicon

NASA Astrophysics Data System (ADS)

Zhu, Taishan; Swaminathan-Gopalan, Krishnan; Stephani, Kelly; Ertekin, Elif

2018-05-01

Ion beam irradiation has recently emerged as a versatile approach to functional materials design. We show in this work that patterned defective regions generated by ion beam irradiation of silicon can create a phonon-glass electron-crystal (PGEC), a long-standing goal of thermoelectrics. By controlling the effective diameter of and spacing between the defective regions, molecular dynamics simulations suggest a reduction of the thermal conductivity by a factor of ˜20 is achievable. Boltzmann theory shows that the thermoelectric power factor remains largely intact in the damaged material. To facilitate the Boltzmann theory, we derive an analytical model for electron scattering with cylindrical defective regions based on partial-wave analysis. Together we predict a figure of merit of Z T ≈0.5 or more at room temperature for optimally patterned geometries of these silicon metamaterials. These findings indicate that nanostructuring of patterned defective regions in crystalline materials is a viable approach to realize a PGEC, and ion beam irradiation could be a promising fabrication strategy.

Dynamical stability of plutonium alloys

NASA Astrophysics Data System (ADS)

Torrent, Marc; Dorado, Boris; Bieder, Jordan

Plutonium sits at the center of the actinide series and marks the transition between localization and delocalization of the 5 f electrons. From a metallurgical standpoint, the monoclinic α phase (stable at low T) is brittle, not suitable for engineering applications, as opposed to the ductile fcc δ phase (stable at 580K). The δ - α transition can be avoided by alloying δ-Pu with ''deltagen'' elements. There is a wide unexplored area for Pu when it comes to lattice dynamics. Due to the changes in the composition, the dynamical stability of is constantly challenged. Displ. cascades are created in the material, which in turn produce numerous of point defects. Therefore, the accumulation of defects preclude a thermodynamic equilibrium. Given the importance for engineering applications, it is crucial that we understand the mechanisms that lead to stabilization with respect to the alloy composition. We use first-principles calculations to provide evidence of the effect of defects/impurities (C, O, Al, Fe, Ni, Ga, Ce, U, Am) on the dynamical stability of δ-Pu. We show that this phase is dynamically unstable at low T and that it depends on the 5 f orbital occupancies. We investigate how defects affect the stability by comparing the phonon DoS.

Dynamical Defects in Rotating Magnetic Skyrmion Lattices

NASA Astrophysics Data System (ADS)

Pöllath, S.; Wild, J.; Heinen, L.; Meier, T. N. G.; Kronseder, M.; Tutsch, L.; Bauer, A.; Berger, H.; Pfleiderer, C.; Zweck, J.; Rosch, A.; Back, C. H.

2017-05-01

The chiral magnet Cu2 OSeO3 hosts a Skyrmion lattice that may be equivalently described as a superposition of plane waves or a lattice of particlelike topological objects. A thermal gradient may break up the Skyrmion lattice and induce rotating domains, raising the question of which of these scenarios better describes the violent dynamics at the domain boundaries. Here, we show that in an inhomogeneous temperature gradient caused by illumination in a Lorentz transmission electron microscope different parts of the Skyrmion lattice can be set into motion with different angular velocities. Tracking the time dependence, we show that the constant rearrangement of domain walls is governed by dynamic 5-7 defects arranging into lines. An analysis of the associated defect density is described by Frank's equation and agrees well with classical 2D Monte Carlo simulations. Fluctuations of boundaries show a surgelike rearrangement of Skyrmion clusters driven by defect rearrangement consistent with simulations treating Skyrmions as point particles. Our findings underline the particle character of the Skyrmion.

Ultrafast photocarrier dynamics related to defect states of Si1-xGex nanowires measured by optical pump-THz probe spectroscopy.

PubMed

Bae, Jung Min; Lee, Woo-Jung; Jung, Seonghoon; Ma, Jin Won; Jeong, Kwang-Sik; Oh, Seung Hoon; Kim, Seongsin M; Suh, Dongchan; Song, Woobin; Kim, Sunjung; Park, Jaehun; Cho, Mann-Ho

2017-06-14

Slightly tapered Si 1-x Ge x nanowires (NWs) (x = 0.29-0.84) were synthesized via a vapor-liquid-solid procedure using Au as a catalyst. We measured the optically excited carrier dynamics of Si 1-x Ge x NWs as a function of Ge content using optical pump-THz probe spectroscopy. The measured -ΔT/T 0 signals of Si 1-x Ge x NWs were converted into conductivity in the THz region. We developed a fitting formula to apply to indirect semiconductors such as Si 1-x Ge x , which explains the temporal population of photo-excited carriers in the band structure and the relationship between the trapping time and the defect states on an ultrafast time scale. From the fitting results, we extracted intra- and inter-valley transition times and trapping times of electrons and holes of Si 1-x Ge x NWs as a function of Ge content. On the basis of theoretical reports, we suggest a physical model to interpret the trapping times related to the species of interface defect states located at the oxide/NW: substoichiometric oxide states of Si(Ge) 0+,1+,2+ , but not Si(Ge) 3+ , could function as defect states capturing photo-excited electrons or holes and could determine the different trapping times of electrons and holes depending on negatively or neutrally charged states.

Four-probe electrical-transport measurements on single indium tin oxide nanowires between 1.5 and 300 K

NASA Astrophysics Data System (ADS)

Chiu, Shao-Pin; Chung, Hui-Fang; Lin, Yong-Han; Kai, Ji-Jung; Chen, Fu-Rong; Lin, Juhn-Jong

2009-03-01

Single-crystalline indium tin oxide (ITO) nanowires (NWs) were grown by the standard thermal evaporation method. The as-grown NWs were typically 100-300 nm in diameter and a few µm long. Four-probe submicron Ti/Au electrodes on individual NWs were fabricated by the electron-beam lithography technique. The resistivities of several single NWs have been measured from 300 down to 1.5 K. The results indicate that the as-grown ITO NWs are metallic, but disordered. The overall temperature behavior of resistivity can be described by the Bloch-Grüneisen law plus a low-temperature correction due to the scattering of electrons off dynamic point defects. This observation suggests the existence of numerous dynamic point defects in as-grown ITO NWs.

Hydrogen-bond Specific Materials Modification in Group IV Semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tolk, Norman H.; Feldman, L. C.; Luepke, G.

Executive summary Semiconductor dielectric crystals consist of two fundamental components: lattice atoms and electrons. The former component provides a crystalline structure that can be disrupted by various defects or the presence of an interface, or by transient oscillations known as phonons. The latter component produces an energetic structure that is responsible for the optical and electronic properties of the material, and can be perturbed by lattice defects or by photo-excitation. Over the period of this project, August 15, 1999 to March 31, 2015, a persistent theme has been the elucidation of the fundamental role of defects arising from the presencemore » of radiation damage, impurities (in particular, hydrogen), localized strain or some combination of all three. As our research effort developed and evolved, we have experienced a few title changes, which reflected this evolution. Throughout the project, ultrafast lasers usually in a pump-probe configuration provided the ideal means to perturb and study semiconductor crystals by both forms of excitation, vibrational (phonon) and electronic (photon). Moreover, we have found in the course of this research that there are many interesting and relevant scientific questions that may be explored when phonon and photon excitations are controlled separately. Our early goals were to explore the dynamics of bond-selective vibrational excitation of hydrogen from point defects and impurities in crystalline and amorphous solids, initiating an investigation into the behavior of hydrogen isotopes utilizing a variety of ultrafast characterization techniques, principally transient bleaching spectroscopy to experimentally obtain vibrational lifetimes. The initiative could be divided into three related areas: (a) investigation of the change in electronic structure of solids due to the presence of hydrogen defect centers, (b) dynamical studies of hydrogen in materials and (c) characterization and stability of metastable hydrogen impurity states under transient compression. This research focused on the characterization of photon and ion stimulated hydrogen related defect and impurity reactions and migration in solid state matter, which requires a detailed understanding of the rates and pathways of vibrational energy flow, of the transfer channels and of the coupling mechanisms between local vibrational modes (LVMs) and phonon bath as well as the electronic system of the host material. It should be stressed that researchers at Vanderbilt and William and Mary represented a unique group with a research focus and capabilities for low temperature creation and investigation of such material systems. Later in the program, we carried out a vigorous research effort addressing the roles of defects, interfaces, and dopants on the optical and electronic characteristics of semiconductor crystals, using phonon generation by means of ultrafast coherent acoustic phonon (CAP) spectroscopy, nonlinear characterization using second harmonic generation (SHG), and ultrafast pump-and-probe reflectivity and absorption measurements. This program featured research efforts from hydrogen defects in silicon alone to other forms of defects such as interfaces and dopant layers, as well as other important semiconducting systems. Even so, the emphasis remains on phenomena and processes far from equilibrium, such as hot electron effects and travelling localized phonon waves. This program relates directly to the mission of the Department of Energy. Knowledge of the rates and pathways of vibrational energy flow in condensed matter is critical for understanding dynamical processes in solids including electronically, optically and thermally stimulated defect and impurity reactions and migration. The ability to directly probe these pathways and rates allows tests of theory and scaling laws at new levels of precision. Hydrogen embedded in model crystalline semiconductors and metal oxides is of particular interest, since the associated local mode can be excited cleanly, and is usually well-separated in energy from the phonon bath. These basic dynamical studies have provided new insights for example into the fundamental mechanisms that control proton diffusion in these oxides. This area of materials science has largely fulfilled its promise to identify degradation mechanisms in electronic and optoelectronic devices, and to advance solid oxide proton conductors for fuel cells, gas sensors and proton-exchange membrane applications. It also provides the basis for innovations in materials synthesis involving atomic-selective diffusion and desorption.« less

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

DOE PAGES

Sachan, Ritesh; Zarkadoula, Eva; Ou, Xin; ...

2018-04-26

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2B 2O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2Ti 2O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. Wemore » also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2B 2O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.« less

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sachan, Ritesh; Zarkadoula, Eva; Ou, Xin

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2B 2O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2Ti 2O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. Wemore » also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2B 2O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.« less

Carrier dynamics and the role of surface defects: Designing a photocatalyst for gas-phase CO 2 reduction

DOE PAGES

Hoch, Laura B.; Szymanski, Paul; Ghuman, Kulbir Kaur; ...

2016-11-28

In 2O 3-x(OH) y nanoparticles have been shown to function as an effective gas-phase photocatalyst for the reduction of CO 2 to CO via the reverse water–gas shift reaction. Their photocatalytic activity is strongly correlated to the number of oxygen vacancy and hydroxide defects present in the system. To better understand how such defects interact with photogenerated electrons and holes in these materials, we have studied the relaxation dynamics of In 2O 3-x(OH) y nanoparticles with varying concentration of defects using two different excitation energies corresponding to above-band-gap (318-nm) and near-band-gap (405-nm) excitations. Our results demonstrate that defects play amore » significant role in the excited-state, charge relaxation pathways. Higher defect concentrations result in longer excited-state lifetimes, which are attributed to improved charge separation. This correlates well with the observed trends in the photocatalytic activity. These results are further supported by density-functional theory calculations, which confirm the positions of oxygen vacancy and hydroxide defect states within the optical band gap of indium oxide. This enhanced understanding of the role these defects play in determining the optoelectronic properties and charge carrier dynamics can provide valuable insight toward the rational development of more efficient photocatalytic materials for CO 2 reduction.« less

Carrier dynamics and the role of surface defects: Designing a photocatalyst for gas-phase CO 2 reduction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoch, Laura B.; Szymanski, Paul; Ghuman, Kulbir Kaur

In 2O 3-x(OH) y nanoparticles have been shown to function as an effective gas-phase photocatalyst for the reduction of CO 2 to CO via the reverse water–gas shift reaction. Their photocatalytic activity is strongly correlated to the number of oxygen vacancy and hydroxide defects present in the system. To better understand how such defects interact with photogenerated electrons and holes in these materials, we have studied the relaxation dynamics of In 2O 3-x(OH) y nanoparticles with varying concentration of defects using two different excitation energies corresponding to above-band-gap (318-nm) and near-band-gap (405-nm) excitations. Our results demonstrate that defects play amore » significant role in the excited-state, charge relaxation pathways. Higher defect concentrations result in longer excited-state lifetimes, which are attributed to improved charge separation. This correlates well with the observed trends in the photocatalytic activity. These results are further supported by density-functional theory calculations, which confirm the positions of oxygen vacancy and hydroxide defect states within the optical band gap of indium oxide. This enhanced understanding of the role these defects play in determining the optoelectronic properties and charge carrier dynamics can provide valuable insight toward the rational development of more efficient photocatalytic materials for CO 2 reduction.« less

Charge dynamics in aluminum oxide thin film studied by ultrafast scanning electron microscopy.

PubMed

Zani, Maurizio; Sala, Vittorio; Irde, Gabriele; Pietralunga, Silvia Maria; Manzoni, Cristian; Cerullo, Giulio; Lanzani, Guglielmo; Tagliaferri, Alberto

2018-04-01

The excitation dynamics of defects in insulators plays a central role in a variety of fields from Electronics and Photonics to Quantum computing. We report here a time-resolved measurement of electron dynamics in 100 nm film of aluminum oxide on silicon by Ultrafast Scanning Electron Microscopy (USEM). In our pump-probe setup, an UV femtosecond laser excitation pulse and a delayed picosecond electron probe pulse are spatially overlapped on the sample, triggering Secondary Electrons (SE) emission to the detector. The zero of the pump-probe delay and the time resolution were determined by measuring the dynamics of laser-induced SE contrast on silicon. We observed fast dynamics with components ranging from tens of picoseconds to few nanoseconds, that fits within the timescales typical of the UV color center evolution. The surface sensitivity of SE detection gives to the USEM the potential of applying pump-probe investigations to charge dynamics at surfaces and interfaces of current nano-devices. The present work demonstrates this approach on large gap insulator surfaces. Copyright © 2018 Elsevier B.V. All rights reserved.

Probing nanocrystalline grain dynamics in nanodevices

PubMed Central

Yeh, Sheng-Shiuan; Chang, Wen-Yao; Lin, Juhn-Jong

2017-01-01

Dynamical structural defects exist naturally in a wide variety of solids. They fluctuate temporally and hence can deteriorate the performance of many electronic devices. Thus far, the entities of these dynamic objects have been identified to be individual atoms. On the other hand, it is a long-standing question whether a nanocrystalline grain constituted of a large number of atoms can switch, as a whole, reversibly like a dynamical atomic defect (that is, a two-level system). This is an emergent issue considering the current development of nanodevices with ultralow electrical noise, qubits with long quantum coherence time, and nanoelectromechanical system sensors with ultrahigh resolution. We demonstrate experimental observations of dynamic nanocrystalline grains that repeatedly switch between two or more metastable coordinate states. We study temporal resistance fluctuations in thin ruthenium dioxide (RuO2) metal nanowires and extract microscopic parameters, including relaxation time scales, mobile grain sizes, and the bonding strengths of nanograin boundaries. These material parameters are not obtainable by other experimental approaches. When combined with previous in situ high-resolution transmission electron microscopy, our electrical method can be used to infer rich information about the structural dynamics of a wide variety of nanodevices and new two-dimensional materials. PMID:28691094

Tutorial: Novel properties of defects in semiconductors revealed by their vibrational spectra

NASA Astrophysics Data System (ADS)

Stavola, Michael; Fowler, W. Beall

2018-04-01

This is an introductory survey of the vibrational spectroscopy of defects in semiconductors that contain light-mass elements. The capabilities of vibrational spectroscopy for the identification of defects, the determination of their microscopic structures, and their dynamics are illustrated by a few examples. Several additional examples are discussed, with a focus on defects with properties not obviously accessible by vibrational spectroscopy, such as the diffusivity of an impurity, the negative U ordering of electronic levels, and the time constant for a nuclear-spin flip. These novel properties have, nonetheless, been revealed by vibrational spectra and their interpretation by theory.

First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-07-01

We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type structures. The lowest energy state of nitrogen vacancy complexes is negatively charged and spin polarized. Using the divacancy complex, we show that their formation induces spontaneous magnetic moments, which is tunable by electron or hole injection. The Fermi level s-resonant defect state is identified as a unique signature of the ground state of the divacancy complex. Due to their ability to enhance structural cohesion, only the divacancy and the nitrogen vacancy carbon-antisite complexes are able to suppress the Fermi level resonant defect state to open a gap between the conduction and valence bands.

Effects of two-temperature model on cascade evolution in Ni and NiFe

DOE PAGES

Samolyuk, German D.; Xue, Haizhou; Bei, Hongbin; ...

2016-07-05

We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

The role of electronic mechanisms in surface erosion and glow phenomena

NASA Technical Reports Server (NTRS)

Haglund, Richard F., Jr.

1987-01-01

Experimental studies of desorption induced by electronic transitions (DIET) are described. Such studies are producing an increasingly complete picture of the dynamical pathways through which incident electronic energy is absorbed and rechanneled to produce macroscopic erosion and glow. These mechanistic studies can determine rate constants for erosion and glow processes in model materials and provide valuable guidance in materials selection and development. Extensive experiments with electron, photon, and heavy particle irradiation of alkali halides and other simple model materials have produced evidence showing that: (1) surface erosion, consisting primarily in the ejection or desorption of ground-state neutral atoms, occurs with large efficiencies for all irradiated species; (2) surface glow, resulting from the radiative decay of desorbed atoms, likewise occurs for all irradiating species; (3) the typical mechanism for ground-state neutral desorption is exciton formation, followed by relaxation to a permanent, mobile electronic defect which is the precursor to bond-breaking in the surface or near-surface bulk of the material; and (4) the mechanisms for excited atom formation may include curve crossing in atomic collisions, interactions with surface defect or impurity states, or defect diffusion.

Mobility and coalescence of stacking fault tetrahedra in Cu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martínez, Enrique; Uberuaga, Blas P.

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs canmore » diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

DOE PAGES

Martínez, Enrique; Uberuaga, Blas P.

2015-03-13

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs canmore » diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

PubMed Central

Martínez, Enrique; Uberuaga, Blas P.

2015-01-01

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs can diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects. PMID:25765711

Coupled electronic and atomic effects on defect evolution in silicon carbide under ion irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yanwen; Xue, Haizhou; Zarkadoula, Eva

Understanding energy dissipation processes in electronic/atomic subsystems and subsequent non-equilibrium defect evolution is a long-standing challenge in materials science. In the intermediate energy regime, energetic particles simultaneously deposit a significant amount of energy to both electronic and atomic subsystems of silicon carbide (SiC). Here we show that defect evolution in SiC closely depends on the electronic-to-nuclear energy loss ratio (S e/S n), nuclear stopping powers ( dE/dx nucl), electronic stopping powers ( dE/dx ele), and the temporal and spatial coupling of electronic and atomic subsystem for energy dissipation. The integrated experiments and simulations reveal that: (1) increasing S e/S nmore » slows damage accumulation; (2) the transient temperatures during the ionization-induced thermal spike increase with dE/dx ele, which causes efficient damage annealing along the ion trajectory; and (3) for more condensed displacement damage within the thermal spike, damage production is suppressed due to the coupled electronic and atomic dynamics. Ionization effects are expected to be more significant in materials with covalent/ionic bonding involving predominantly well-localized electrons. Here, insights into the complex electronic and atomic correlations may pave the way to better control and predict SiC response to extreme energy deposition« less

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys

NASA Astrophysics Data System (ADS)

Zhao, Shijun; Weber, William J.; Zhang, Yanwen

2017-11-01

Recently developed concentrated solid solution alloys (CSAs) are shown to have improved performance under irradiation that depends strongly on the number of alloying elements, alloying species, and their concentrations. In contrast to conventional dilute alloys, CSAs are composed of multiple principal elements situated randomly in a simple crystalline lattice. As a result, the intrinsic disorder has a profound influence on energy dissipation pathways and defect evolution when these CSAs are subjected to energetic particle irradiation. Extraordinary irradiation resistance, including suppression of void formation by two orders of magnitude at an elevated temperature, has been achieved with increasing compositional complexity in CSAs. Unfortunately, the loss of translational invariance associated with the intrinsic chemical disorder poses great challenges to theoretical modeling at the electronic and atomic levels. Based on recent computer simulation results for a set of novel Ni-containing, face-centered cubic CSAs, we review theoretical modeling progress in handling disorder in CSAs and underscore the impact of disorder on defect dynamics. We emphasize in particular the unique challenges associated with the description of defect dynamics in CSAs.

Electron-nuclear coherent spin oscillations probed by spin-dependent recombination

NASA Astrophysics Data System (ADS)

Azaizia, S.; Carrère, H.; Sandoval-Santana, J. C.; Ibarra-Sierra, V. G.; Kalevich, V. K.; Ivchenko, E. L.; Bakaleinikov, L. A.; Marie, X.; Amand, T.; Kunold, A.; Balocchi, A.

2018-04-01

We demonstrate the triggering and detection of coherent electron-nuclear spin oscillations related to the hyperfine interaction in Ga deep paramagnetic centers in GaAsN by band-to-band photoluminescence without an external magnetic field. In contrast to other point defects such as Cr4 + in SiC, Ce3 + in yttrium aluminum garnet crystals, nitrogen-vacancy centers in diamond, and P atoms in silicon, the bound-electron spin in Ga centers is not directly coupled to the electromagnetic field via the spin-orbit interaction. However, this apparent drawback can be turned into an advantage by exploiting the spin-selective capture of conduction band electrons to the Ga centers. On the basis of a pump-probe photoluminescence experiment we measure directly in the temporal domain the hyperfine constant of an electron coupled to a gallium defect in GaAsN by tracing the dynamical behavior of the conduction electron spin-dependent recombination to the defect site. The hyperfine constants and the relative abundance of the nuclei isotopes involved can be determined without the need of an electron spin resonance technique and in the absence of any magnetic field. Information on the nuclear and electron spin relaxation damping parameters can also be estimated from the oscillation amplitude decay and the long-time-delay behavior.

Predictive modeling of synergistic effects in nanoscale ion track formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zarkadoula, Eva; Pakarinen, Olli H.; Xue, Haizhou

Molecular dynamics techniques and the inelastic thermal spike model are used to study the coupled effects of inelastic energy loss due to 21 MeV Ni ion irradiation and pre-existing defects in SrTiO 3. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the nanoscale ion tracks’ size can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding concerning the role played by defects in electronic energy dissipation and electron–lattice coupling.

Predictive modeling of synergistic effects in nanoscale ion track formation

DOE PAGES

Zarkadoula, Eva; Pakarinen, Olli H.; Xue, Haizhou; ...

2015-08-05

Molecular dynamics techniques and the inelastic thermal spike model are used to study the coupled effects of inelastic energy loss due to 21 MeV Ni ion irradiation and pre-existing defects in SrTiO 3. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the nanoscale ion tracks’ size can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding concerning the role played by defects in electronic energy dissipation and electron–lattice coupling.

GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

DOE PAGES

Leino, Aleksi A.; Samolyuk, German D.; Sachan, Ritesh; ...

2018-03-31

Concentrated solid solution alloys have attracted rapidly increasing attention due to their potential for designing materials with high tolerance to radiation damage. To tackle the effects of chemical complexity in defect dynamics and radiation response, we present in this paper a computational study on swift heavy ion induced effects in Ni and equiatomic Ni -based alloys (Ni 50Fe 50, Ni 50Co 50) using two-temperature molecular dynamics simulations (2T-MD). The electronic heat conductivity in the two-temperature equations is parameterized from the results of first principles electronic structure calculations. A bismuth ion (1.542 GeV) is selected and single impact simulations performed inmore » each target. We study the heat flow in the electronic subsystem and show that alloying Ni with Co or Fe reduces the heat dissipation from the impact by the electronic subsystem. Simulation results suggest no melting or residual damage in pure Ni while a cylindrical region melts along the ion propagation path in the alloys. In Ni 50Co 50 the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni 50Fe 50, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supported by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni 50Fe 50. Finally, the significance of the 2T-MD model is demonstrated by comparing the results to those obtained with an instantaneous energy deposition model without consideration of e-ph interactions in pure Ni and by showing that it leads to a different qualitative behavior.« less

GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leino, Aleksi A.; Samolyuk, German D.; Sachan, Ritesh

Concentrated solid solution alloys have attracted rapidly increasing attention due to their potential for designing materials with high tolerance to radiation damage. To tackle the effects of chemical complexity in defect dynamics and radiation response, we present in this paper a computational study on swift heavy ion induced effects in Ni and equiatomic Ni -based alloys (Ni 50Fe 50, Ni 50Co 50) using two-temperature molecular dynamics simulations (2T-MD). The electronic heat conductivity in the two-temperature equations is parameterized from the results of first principles electronic structure calculations. A bismuth ion (1.542 GeV) is selected and single impact simulations performed inmore » each target. We study the heat flow in the electronic subsystem and show that alloying Ni with Co or Fe reduces the heat dissipation from the impact by the electronic subsystem. Simulation results suggest no melting or residual damage in pure Ni while a cylindrical region melts along the ion propagation path in the alloys. In Ni 50Co 50 the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni 50Fe 50, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supported by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni 50Fe 50. Finally, the significance of the 2T-MD model is demonstrated by comparing the results to those obtained with an instantaneous energy deposition model without consideration of e-ph interactions in pure Ni and by showing that it leads to a different qualitative behavior.« less

Dislocation loop formation by swift heavy ion irradiation of metals.

PubMed

Khara, Galvin S; Murphy, Samuel T; Duffy, Dorothy M

2017-07-19

A coupled two-temperature, molecular dynamics methodology is used to simulate the structural evolution of bcc metals (Fe and W) and fcc metals (Cu and Ni) following irradiation by swift heavy ions. Electronic temperature dependent electronic specific heat capacities and electron-phonon coupling strengths are used to capture the full effects of the variation in the electronic density of states. Tungsten is found to be significantly more resistant to damage than iron, due both to the higher melting temperature and the higher thermal conductivity. Very interesting defect structures, quite different from defects formed in cascades, are found to be created by swift heavy ion irradiation in the bcc metals. Isolated vacancies form a halo around elongated interstitial dislocation loops that are oriented along the ion path. Such configurations are formed by rapid recrystallization of the molten cylindrical region that is created by the energetic ion. Vacancies are created at the recrystallization front, resulting in excess atoms at the core which form interstitial dislocation loops on completion of crystallization. These unique defect structures could, potentially, be used to create metal films with superior mechanical properties and interesting nanostructures.

Dislocation loop formation by swift heavy ion irradiation of metals

NASA Astrophysics Data System (ADS)

Khara, Galvin S.; Murphy, Samuel T.; Duffy, Dorothy M.

2017-07-01

A coupled two-temperature, molecular dynamics methodology is used to simulate the structural evolution of bcc metals (Fe and W) and fcc metals (Cu and Ni) following irradiation by swift heavy ions. Electronic temperature dependent electronic specific heat capacities and electron-phonon coupling strengths are used to capture the full effects of the variation in the electronic density of states. Tungsten is found to be significantly more resistant to damage than iron, due both to the higher melting temperature and the higher thermal conductivity. Very interesting defect structures, quite different from defects formed in cascades, are found to be created by swift heavy ion irradiation in the bcc metals. Isolated vacancies form a halo around elongated interstitial dislocation loops that are oriented along the ion path. Such configurations are formed by rapid recrystallization of the molten cylindrical region that is created by the energetic ion. Vacancies are created at the recrystallization front, resulting in excess atoms at the core which form interstitial dislocation loops on completion of crystallization. These unique defect structures could, potentially, be used to create metal films with superior mechanical properties and interesting nanostructures.

Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

NASA Astrophysics Data System (ADS)

Soto, Matias; Barrera, Enrique

Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Kwak, Dolhan (Technical Monitor)

2000-01-01

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Spin noise spectroscopy of ZnO

NASA Astrophysics Data System (ADS)

Horn, H.; Berski, F.; Balocchi, A.; Marie, X.; Mansur-Al-Suleiman, M.; Bakin, A.; Waag, A.; Hübner, J.; Oestreich, M.

2013-12-01

We investigate the thermal equilibrium dynamics of electron spins bound to donors in nanoporous ZnO by optical spin noise spectroscopy. The spin noise spectra reveal two noise contributions: A weak spin noise signal from undisturbed localized donor electrons with a dephasing time of 24 ns due to hyperfine interaction and a strong spin noise signal with a spin dephasing time of 5 ns which we attribute to localized donor electrons which interact with lattice defects.

The directed self-assembly for the surface patterning by electron beam II

NASA Astrophysics Data System (ADS)

Nakagawa, Sachiko T.

2015-03-01

When a low-energy electron beam (EB) or a low-energy ion beam (IB) irradiates a crystal of zincblende (ZnS)-type as crystalline Si (c-Si), a very similar {311} planar defect is often observed. Here, we used a molecular dynamics simulation for a c-Si that included uniformly distributed Frenkel-pairs, assuming a wide beam and sparse distribution of defects caused by each EB. We observed the formation of ? linear defects, which agglomerate to form planar defects labeled with the Miller index {311} as well as the case of IB irradiation. These were identified by a crystallographic analysis called pixel mapping (PM) method. The PM had suggested that self-interstitial atoms may be stabilized on a specific frame of a lattice made of invisible metastable sites in the ZnS-type crystal. This agglomeration appears as {311} planar defects. It was possible at a much higher temperature than room temperature,for example, at 1000 K. This implies that whatever disturbance may bring many SIAs in a ZnS-type crystal, elevated lattice vibration promotes self-organization of the SIAs to form {311} planar defects according to the frame of metastable lattice as is guided by a chart presented by crystallography.

Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen

NASA Astrophysics Data System (ADS)

Nieman, Reed; Das, Anita; Aquino, Adélia J. A.; Amorim, Rodrigo G.; Machado, Francisco B. C.; Lischka, Hans

2017-01-01

Graphene is regarded as one of the most promising materials for nanoelectronics applications. Defects play an important role in modulating its electronic properties and also enhance its chemical reactivity. In this work the reactivity of single vacancies (SV) and double vacancies (DV) in reaction with a hydrogen atom Hr is studied. Because of the complicated open shell electronic structures of these defects due to dangling bonds, multireference configuration interaction (MRCI) methods are being used in combination with a previously developed defect model based on pyrene. Comparison of the stability of products derived from Csbnd Hr bond formation with different carbon atoms of the different polyaromatic hydrocarbons is made. In the single vacancy case the most stable structure is the one where the incoming hydrogen is bound to the carbon atom carrying the dangling bond. However, stable Csbnd Hr bonded structures are also observed in the five-membered ring of the single vacancy. In the double vacancy, most stable bonding of the reactant Hr atom is found in the five-membered rings. In total, Csbnd Hr bonds, corresponding to local energy minimum structures, are formed with all carbon atoms in the different defect systems and the pyrene itself. Reaction profiles for the four lowest electronic states show in the case of a single vacancy a complex picture of curve crossings and avoided crossings which will give rise to a complex nonadiabatic reaction dynamics involving several electronic states.

Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys.

PubMed

Lu, Chenyang; Jin, Ke; Béland, Laurent K; Zhang, Feifei; Yang, Taini; Qiao, Liang; Zhang, Yanwen; Bei, Hongbin; Christen, Hans M; Stoller, Roger E; Wang, Lumin

2016-02-01

Energetic ions have been widely used to evaluate the irradiation tolerance of structural materials for nuclear power applications and to modify material properties. It is important to understand the defect production, annihilation and migration mechanisms during and after collision cascades. In this study, single crystalline pure nickel metal and single-phase concentrated solid solution alloys of 50%Ni50%Co (NiCo) and 50%Ni50%Fe (NiFe) without apparent preexisting defect sinks were employed to study defect dynamics under ion irradiation. Both cross-sectional transmission electron microscopy characterization (TEM) and Rutherford backscattering spectrometry channeling (RBS-C) spectra show that the range of radiation-induced defect clusters far exceed the theoretically predicted depth in all materials after high-dose irradiation. Defects in nickel migrate faster than in NiCo and NiFe. Both vacancy-type stacking fault tetrahedra (SFT) and interstitial loops coexist in the same region, which is consistent with molecular dynamics simulations. Kinetic activation relaxation technique (k-ART) simulations for nickel showed that small vacancy clusters, such as di-vacancies and tri-vacancies, created by collision cascades are highly mobile, even at room temperature. The slower migration of defects in the alloy along with more localized energy dissipation of the displacement cascade may lead to enhanced radiation tolerance.

Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys

PubMed Central

Lu, Chenyang; Jin, Ke; Béland, Laurent K.; Zhang, Feifei; Yang, Taini; Qiao, Liang; Zhang, Yanwen; Bei, Hongbin; Christen, Hans M.; Stoller, Roger E.; Wang, Lumin

2016-01-01

Energetic ions have been widely used to evaluate the irradiation tolerance of structural materials for nuclear power applications and to modify material properties. It is important to understand the defect production, annihilation and migration mechanisms during and after collision cascades. In this study, single crystalline pure nickel metal and single-phase concentrated solid solution alloys of 50%Ni50%Co (NiCo) and 50%Ni50%Fe (NiFe) without apparent preexisting defect sinks were employed to study defect dynamics under ion irradiation. Both cross-sectional transmission electron microscopy characterization (TEM) and Rutherford backscattering spectrometry channeling (RBS-C) spectra show that the range of radiation-induced defect clusters far exceed the theoretically predicted depth in all materials after high-dose irradiation. Defects in nickel migrate faster than in NiCo and NiFe. Both vacancy-type stacking fault tetrahedra (SFT) and interstitial loops coexist in the same region, which is consistent with molecular dynamics simulations. Kinetic activation relaxation technique (k-ART) simulations for nickel showed that small vacancy clusters, such as di-vacancies and tri-vacancies, created by collision cascades are highly mobile, even at room temperature. The slower migration of defects in the alloy along with more localized energy dissipation of the displacement cascade may lead to enhanced radiation tolerance. PMID:26829570

Fullerene Derived Molecular Electronic Devices

NASA Technical Reports Server (NTRS)

Menon, Madhu; Srivastava, Deepak; Saini, Subbash

1998-01-01

The carbon Nanotube junctions have recently emerged as excellent candidates for use as the building blocks in the formation of nanoscale electronic devices. While the simple joint of two dissimilar tubes can be generated by the introduction of a pair of heptagon-pentagon defects in an otherwise perfect hexagonal grapheme sheet, more complex joints require other mechanisms. In this work we explore structural and electronic properties of complex 3-point junctions of carbon nanotubes using a generalized tight-binding molecular-dynamics scheme.

Molecular dynamics of oligofluorenes: A dielectric spectroscopy investigation

NASA Astrophysics Data System (ADS)

Papadopoulos, P.; Floudas, G.; Chi, C.; Wegner, G.

2004-02-01

The molecular dynamics were investigated in a series of "defect-free" oligofluorenes up to the polymer by dielectric spectroscopy (DS). The method is very sensitive to the presence of keto "defects" that when incorporated on the backbone give rise to poor optical and electronic properties. Two dielectrically active processes were found (β and α process). The latter process (α) displays strongly temperature dependent relaxation times and temperature- and molecular weight-dependent spectral broadening associated with intramolecular correlations. The glass temperature (Tg) obeys the Fox-Flory equation and the polymer Tg is obtained by DS at 332 K. The effective dipole moment associated with the α process is 0.27±0.03 D.

Manipulating Si(100) at 5 K using qPlus frequency modulated atomic force microscopy: Role of defects and dynamics in the mechanical switching of atoms

NASA Astrophysics Data System (ADS)

Sweetman, A.; Jarvis, S.; Danza, R.; Bamidele, J.; Kantorovich, L.; Moriarty, P.

2011-08-01

We use small-amplitude qPlus frequency modulated atomic force microscopy (FM-AFM), at 5 K, to investigate the atomic-scale mechanical stability of the Si(100) surface. By operating at zero applied bias the effect of tunneling electrons is eliminated, demonstrating that surface manipulation can be performed by solely mechanical means. Striking differences in surface response are observed between different regions of the surface, most likely due to variations in strain associated with the presence of surface defects. We investigate the variation in local energy surface by ab initio simulation, and comment on the dynamics observed during force spectroscopy.

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

NASA Astrophysics Data System (ADS)

Ulvestad, A.; Welland, M. J.; Cha, W.; Liu, Y.; Kim, J. W.; Harder, R.; Maxey, E.; Clark, J. N.; Highland, M. J.; You, H.; Zapol, P.; Hruszkewycz, S. O.; Stephenson, G. B.

2017-05-01

Crystallographic imperfections significantly alter material properties and their response to external stimuli, including solute-induced phase transformations. Despite recent progress in imaging defects using electron and X-ray techniques, in situ three-dimensional imaging of defect dynamics remains challenging. Here, we use Bragg coherent diffractive imaging to image defects during the hydriding phase transformation of palladium nanocrystals. During constant-pressure experiments we observe that the phase transformation begins after dislocation nucleation close to the phase boundary in particles larger than 300 nm. The three-dimensional phase morphology suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than to the core-shell model commonly assumed. We substantiate this using three-dimensional phase field modelling, demonstrating how phase morphology affects the critical size for dislocation nucleation. Our results reveal how particle size and phase morphology affects transformations in the PdH system.

Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series

PubMed Central

Rodríguez-Albelo, L. Marleny; López-Maya, Elena; Hamad, Said; Ruiz-Salvador, A. Rabdel; Calero, Sofia; Navarro, Jorge A.R.

2017-01-01

The widespread emissions of toxic gases from fossil fuel combustion represent major welfare risks. Here we report the improvement of the selective sulfur dioxide capture from flue gas emissions of isoreticular nickel pyrazolate metal organic frameworks through the sequential introduction of missing-linker defects and extra-framework barium cations. The results and feasibility of the defect pore engineering carried out are quantified through a combination of dynamic adsorption experiments, X-ray diffraction, electron microscopy and density functional theory calculations. The increased sulfur dioxide adsorption capacities and energies as well as the sulfur dioxide/carbon dioxide partition coefficients values of defective materials compared to original non-defective ones are related to the missing linkers enhanced pore accessibility and to the specificity of sulfur dioxide interactions with crystal defect sites. The selective sulfur dioxide adsorption on defects indicates the potential of fine-tuning the functional properties of metal organic frameworks through the deliberate creation of defects. PMID:28198376

Probing and Manipulating the Interfacial Defects of InGaAs Dual-Layer Metal Oxides at the Atomic Scale.

PubMed

Wu, Xing; Luo, Chen; Hao, Peng; Sun, Tao; Wang, Runsheng; Wang, Chaolun; Hu, Zhigao; Li, Yawei; Zhang, Jian; Bersuker, Gennadi; Sun, Litao; Pey, Kinleong

2018-01-01

The interface between III-V and metal-oxide-semiconductor materials plays a central role in the operation of high-speed electronic devices, such as transistors and light-emitting diodes. The high-speed property gives the light-emitting diodes a high response speed and low dark current, and they are widely used in communications, infrared remote sensing, optical detection, and other fields. The rational design of high-performance devices requires a detailed understanding of the electronic structure at this interface; however, this understanding remains a challenge, given the complex nature of surface interactions and the dynamic relationship between the morphology evolution and electronic structures. Herein, in situ transmission electron microscopy is used to probe and manipulate the structural and electrical properties of ZrO 2 films on Al 2 O 3 and InGaAs substrate at the atomic scale. Interfacial defects resulting from the spillover of the oxygen-atom conduction-band wavefunctions are resolved. This study unearths the fundamental defect-driven interfacial electric structure of III-V semiconductor materials and paves the way to future high-speed and high-reliability devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ultrafast dynamics of electrons in ammonia.

PubMed

Vöhringer, Peter

2015-04-01

Solvated electrons were first discovered in solutions of metals in liquid ammonia. The physical and chemical properties of these species have been studied extensively for many decades using an arsenal of electrochemical, spectroscopic, and theoretical techniques. Yet, in contrast to their hydrated counterpart, the ultrafast dynamics of ammoniated electrons remained completely unexplored until quite recently. Femtosecond pump-probe spectroscopy on metal-ammonia solutions and femtosecond multiphoton ionization spectroscopy on the neat ammonia solvent have provided new insights into the optical properties and the reactivities of this fascinating species. This article reviews the nature of the optical transition, which gives the metal-ammonia solutions their characteristic blue appearance, in terms of ultrafast relaxation processes involving bound and continuum excited states. The recombination processes following the injection of an electron via photoionization of the solvent are discussed in the context of the electronic structure of the liquid and the anionic defect associated with the solvated electron.

Observation of two distinct negative trions in tungsten disulfide monolayers

NASA Astrophysics Data System (ADS)

Boulesbaa, Abdelaziz; Huang, Bing; Wang, Kai; Lin, Ming-Wei; Mahjouri-Samani, Masoud; Rouleau, Christopher; Xiao, Kai; Yoon, Mina; Sumpter, Bobby; Puretzky, Alexander; Geohegan, David

2015-09-01

Ultrafast pump-probe spectroscopy of two-dimensional tungsten disulfide monolayers (2 D W S2) grown on sapphire substrates revealed two transient absorption spectral peaks that are attributed to distinct negative trions at ˜2.02 eV (T1) and ˜1.98 eV (T2) . The dynamics measurements indicate that trion formation by the probe is enabled by photodoped 2D WS2 crystals with electrons remaining after trapping of holes from excitons or free electron-hole pairs at defect sites in the crystal or on the substrate. Dynamics of the characteristic absorption bands of excitons XA and XB at ˜2.03 and ˜2.40 eV , respectively, were separately monitored and compared to the photoinduced absorption features. Selective excitation of the lowest exciton level XA using λpump<2.4 eV forms only trion T1, implying that the electron remaining from dissociation of exciton XA is involved in the creation of this trion with a binding energy ˜10 meV with respect to XA. The absorption peak corresponding to trion T2 appears when λpump<2.4 eV , which is just sufficient to excite exciton XB. The dynamics of trion T2 formation are found to correlate with the disappearance of the bleach of the XB exciton, indicating the involvement of holes participating in the bleach dynamics of exciton XB. Static electrical-doping photoabsorption measurements confirm the presence of an induced absorption peak similar to that of T2. Since the proposed trion formation process here involves exciton dissociation through hole trapping by defects in the 2D crystal or substrate, this discovery highlights the strong role of defects in defining optical and electrical properties of 2D metal chalcogenides, which is relevant to a broad spectrum of basic science and technological applications.

Flux Decoupling and Chemical Diffusion in Redox Dynamics in Aluminosilicate Melts and Glasses (Invited)

NASA Astrophysics Data System (ADS)

Cooper, R. F.

2010-12-01

Measurements of redox dynamics in silicate melts and glasses suggest that, for many compositions and for many external environments, the reaction proceeds and is rate-limited by the diffusive flux of divalent-cation network modifiers. Application of ion-backscattering spectrometry either (i) on oxidized or reduced melts (subsequently quenched before analysis) or (ii) on similarly reacted glasses, both of basalt-composition polymerization, demonstrates that the network modifiers move relative to the (first-order-rigid) aluminosilicate network. Thus, the textures associated with such reactions are often surprising, and frequently include metastable or unstable phases and/or spatial compositional differences. This response is only possible if the motion of cations can be decoupled from that of anions. In many cases, decoupling is accomplished by the presence in the melt/glass of transition-metal cations, whose heterovalency creates distortions in the electronic band structure resulting in electronic defects: electron “holes” in the valence band or electrons in the conduction band. (The prevalence of holes or electrons being a function of bulk chemistry and oxygen activity.) These electronic species make the melt/glass a “defect semiconductor.” Because (a) the critical issue in reaction dynamics is the transport coefficient (the product of species mobility and species concentration) and (b) the electronic species are many orders of magnitude more mobile than are the ions, very low concentrations of transition-metal ions are required for flux decoupling. For example, 0.04 at% Fe keeps a magnesium aluminosilicate melt/glass a defect semiconductor down to 800°C [Cook & Cooper, 2000]. Depending on composition, high-temperature melts can see ion species having a high-enough transport coefficient to allow decoupling, e.g., alkali cations in a basaltic melt [e.g., Pommier et al., 2010]. In this presentation, these ideas will be illustrated by examining redox dynamics in basaltic melts [e.g., Burgess et al., 2010; Cooper et al., 2010] and the reaction of magnesium aluminosilicate melts (transition-metal-ion-free and -doped) with liquid bronze (Cu-Sn alloy) [Pettersen et al., 2008], the latter demonstrating the importance of heterovalency in silicon [e.g., Borman et al., 1991] in effecting the reaction dynamics and resultant texture. Borman, V.D. et al. (1991) Phys. Rev. Lett. 67:2387-2390. Burgess, K. et al. (2010) Geochem. Geophys. Geosyst. 11:in press. Cook, G.B., and R.F. Cooper (2000) Am. Mineral. 85:397-406. Cooper, R.F. et al. (2010) Am. Mineral. 95:810-824. Pettersen, C., and R.F. Cooper (2008) J. Non-Crys. Solids 354:3194-3206. Pommier, A. et al. (2010) Geochim. Cosmochim. Acta 74:1653-1671.

Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Castillo, Matias Soto

Using carbon nanotubes for electrical conduction applications at the macroscale has been shown to be a difficult task for some time now, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present in bundles grown by current state-of-the-art reactors, so that the electrical conduction of a bundle or even wire may be enhanced. In our work, we have used first-principles density functional theory calculations to study the effect of interwall interaction, defects and doping on the electronic structure of metallic, semi-metal and semiconducting single- and double-walled carbon nanotubes in order to gain a clear picture of their properties. The electronic band gap for a range of zigzag single-walled carbon nanotubes with chiral indices (5,0) - (30,0) was obtained. Their properties were used as a stepping stone in the study of the interwall interaction in double-walled carbon nanotubes, from which it was found that the electronic band gap depends on the type of inner and outer tubes, average diameter, and interwall distance. The effect of vacancy defects was also studied for a range of single-walled carbon nanotubes. It was found that the electronic band gap is reduced for the entire range of zigzag carbon nanotubes, even at vacancy defects concentrations of less than 1%. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics of the adsorption doping of diatomic iodine. An ideal adsorption site was found using a stochastic approach and with an adsorption energy higher than other values in the literature.

Si amorphization by focused ion beam milling: Point defect model with dynamic BCA simulation and experimental validation.

PubMed

Huang, J; Loeffler, M; Muehle, U; Moeller, W; Mulders, J J L; Kwakman, L F Tz; Van Dorp, W F; Zschech, E

2018-01-01

A Ga focused ion beam (FIB) is often used in transmission electron microscopy (TEM) analysis sample preparation. In case of a crystalline Si sample, an amorphous near-surface layer is formed by the FIB process. In order to optimize the FIB recipe by minimizing the amorphization, it is important to predict the amorphous layer thickness from simulation. Molecular Dynamics (MD) simulation has been used to describe the amorphization, however, it is limited by computational power for a realistic FIB process simulation. On the other hand, Binary Collision Approximation (BCA) simulation is able and has been used to simulate ion-solid interaction process at a realistic scale. In this study, a Point Defect Density approach is introduced to a dynamic BCA simulation, considering dynamic ion-solid interactions. We used this method to predict the c-Si amorphization caused by FIB milling on Si. To validate the method, dedicated TEM studies are performed. It shows that the amorphous layer thickness predicted by the numerical simulation is consistent with the experimental data. In summary, the thickness of the near-surface Si amorphization layer caused by FIB milling can be well predicted using the Point Defect Density approach within the dynamic BCA model. Copyright © 2017 Elsevier B.V. All rights reserved.

Dynamic behaviour of nanometre-sized defect clusters emitted from an atomic displacement cascade in Au at 50 K

NASA Astrophysics Data System (ADS)

Ono, K.; Miyamoto, M.; Arakawa, K.; Birtcher, R. C.

2017-09-01

We demonstrate the emission of nanometre-sized defect clusters from an isolated displacement cascade formed by irradiation of high-energy self-ions and their subsequent 1-D motion in Au at 50 K, using in situ electron microscopy. The small defect clusters emitted from a displacement cascade exhibited correlated back-and-forth 1-D motion along the [-1 1 0] direction and coalescence which results in their growth and reduction of their mobility. From the analysis of the random 1-D motion, the diffusivity of the small cluster was evaluated. Correlated 1-D motion and coalescence of clusters were understood via elastic interaction between small clusters. These results provide direct experimental evidence of the migration of small defect clusters and defect cascade evolution at low temperature.

Characterization of GaSb/InAs type II infrared detectors at very long wavelengths: carrier scattering at defect clusters

NASA Astrophysics Data System (ADS)

Kitchin, M. R.; Jaros, M.

2003-06-01

We report a systematic study into carrier scattering by isovalent defects within GaSb/InAs superlattices. The heterostructure system which we investigate has attracted recent interest as the active region of a photodetector for very long wavelength infrared (VLWIR) (⩾12 μm) radiation. To achieve our objective, we employed models of the electronic band structure and scattering cross-section. We considered isolated, substitutional defects at each atom site throughout the unit cell in turn and found that the scattering magnitude generally follows the carrier envelope function, being greatest where the overlap of charge with the defect is highest. We scrutinized the contribution of lattice relaxation around defects to the overall scattering, by comparing calculations where this effect was, in turn, included and excluded. We identified some anomalous contributions of relaxation to both qualitative and quantitative features of the cross-section. Physical mechanisms to explain these effects must be arrived at in order to attain satisfactory characterization of these materials, highlighting the need for both microscopic models and further research. Additional modelling of islands of such defects indicated that the cross-section is proportional to the square of the number of constituent atoms, for both carrier types (holes and electrons) and each defect type. This article demonstrates important links between key growth issues and the dynamical properties of these novel semiconductor devices.

Experimental detection of active defects in few layers MoS2 through random telegraphic signals analysis observed in its FET characteristics

NASA Astrophysics Data System (ADS)

Fang, Nan; Nagashio, Kosuke; Toriumi, Akira

2017-03-01

Transition-metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS2), are expected to be promising for next generation device applications. The existence of sulfur vacancies formed in MoS2, however, will potentially make devices unstable and problematic. Random telegraphic signals (RTSs) have often been studied in small area Si metal-oxide-semiconductor field-effect transistors (MOSFETs) to identify the carrier capture and emission processes at defects. In this paper, we have systemically analyzed RTSs observed in atomically thin layer MoS2 FETs. Several types of RTSs have been analyzed. One is the simple on/off type of telegraphic signals, the second is multilevel telegraphic signals with a superposition of the simple signals, and the third is multilevel telegraphic signals that are correlated with each other. The last one is discussed from the viewpoint of the defect-defect interaction in MoS2 FETs with a weak screening in atomically confined two-dimensional electron-gas systems. Furthermore, the position of defects causing RTSs has also been investigated by preparing MoS2 FETs with multi-probes. The electron beam was locally irradiated to intentionally generate defects in the MoS2 channel. It is clearly demonstrated that the MoS2 channel is one of the RTS origins. RTS analysis enables us to analyze the defect dynamics of TMD devices.

Impacts of Carrier Transport and Deep Level Defects on Delayed Cathodoluminescence in Droop-Mitigating InGaN/GaN LEDs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Zhibo; Singh, Akshay; Chesin, Jordan

Prevalent droop mitigation strategies in InGaN-based LEDs require structural and/or compositional changes in the active region but are accompanied by a detrimental reduction in external quantum efficiency (EQE) due to increased Shockley-Read-Hall recombination. Understanding the optoelectronic impacts of structural modifications in InGaN/GaN quantum wells (QW) remains critical for emerging high-power LEDs. In this work, we use a combination of electron microscopy tools along with standard electrical characterization to investigate a wide range of low-droop InGaN/GaN QW designs. We find that chip-scale EQE is uncorrelated with extended well-width fluctuations observed in scanning transmission electron microscopy. Further, we observe delayed cathodoluminescence (CL)more » response from designs in which calculated band profiles suggest facile carrier escape from individual QWs. Samples with the slowest CL responses also exhibit the lowest EQEs and highest QW defect densities in deep level optical spectroscopy. We propose a model in which the electron beam (i) passivates deep level defect states and (ii) drives charge carrier accumulation and subsequent reduction of the built-in field across the multi-QW active region, resulting in delayed radiative recombination. Finally, we correlate CL rise dynamics with capacitance-voltage measurements and show that certain early-time components of the CL dynamics reflect the open circuit carrier population within one or more QWs.« less

Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys

DOE PAGES

Lu, Chenyang; Jin, Ke; Béland, Laurent K.; ...

2016-02-01

We report that energetic ions have been widely used to evaluate the irradiation tolerance of structural materials for nuclear power applications and to modify material properties. It is important to understand the defect production, annihilation and migration mechanisms during and after collision cascades. In this study, single crystalline pure nickel metal and single-phase concentrated solid solution alloys of 50%Ni50%Co (NiCo) and 50%Ni50%Fe (NiFe) without apparent preexisting defect sinks were employed to study defect dynamics under ion irradiation. Both cross-sectional transmission electron microscopy characterization (TEM) and Rutherford backscattering spectrometry channeling (RBS-C) spectra show that the range of radiation-induced defect clusters farmore » exceed the theoretically predicted depth in all materials after high-dose irradiation. Defects in nickel migrate faster than in NiCo and NiFe. Both vacancy-type stacking fault tetrahedra (SFT) and interstitial loops coexist in the same region, which is consistent with molecular dynamics simulations. Kinetic activation relaxation technique (k-ART) simulations for nickel showed that small vacancy clusters, such as di-vacancies and tri-vacancies, created by collision cascades are highly mobile, even at room temperature. The slower migration of defects in the alloy along with more localized energy dissipation of the displacement cascade may lead to enhanced radiation tolerance.« less

Electron and hole relaxation pathways in semiconductor quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klimov, V.I.; McBranch, D.W.; Leatherdale, C.A.

1999-11-01

Femtosecond (fs) broad-band transient absorption (TA) is used to study the intraband relaxation and depopulation dynamics of electron and hole quantized states in CdSe nanocrystals (NC{close_quote}s) with a range of surface properties. Instead of the drastic reduction in the energy relaxation rate expected due to a {open_quotes}phonon bottleneck,{close_quotes} we observe a fast subpicosecond 1P-to-1S electron relaxation, with the rate exceeding that due to phonon emission in bulk semiconductors. The energy relaxation is enhanced with reducing the NC{close_quote}s radius, and does not show any dependence on the NC surface properties (quality of the surface passivation). These data indicate that electron energymore » relaxation occurs by neither multiphonon emission nor by coupling to surface defects, but is likely meditated by Auger-type electron-hole energy transfer. We use fs infrared TA to probe electron and hole intraband transitions, which allows us to distinguish between electron and hole relaxation pathways leading to the depopulation of NC quantized states. In contrast to the electron relaxation, which is controlled by NC surface passivation, the depopulation of hole quantized states is extremely fast (sub-ps-to-ps time scales) in all types of samples, independent of NC surface treatment (including NC{close_quote}s overcoated with a ZnS layer). Our results indicate that ultrafast hole dynamics are not due to trapping at localized surface defects such as a vacancy, but rather arise from relaxation into intrinsic NC states or intrinsically unpassivated interface states. {copyright} {ital 1999} {ital The American Physical Society}« less

Dynamics-based damage inspection of an aircraft wing panel

NASA Astrophysics Data System (ADS)

Pai, P. F.; Kim, Byeong-Seok; Chung, Jaycee H.

2003-08-01

This paper presents the dynamic characteristics and damage detection of an aircraft wing panel using a scanning laser vibrometer. The panel has an irregular shape with side lengths 16.44" x 14.82" x 11.10" x 5.38" x 14.22", different values of thickness (0.059" to 0.110"), and seven ribs on its backside. An in-house finite element code GESA is used to model the panel using 528 DKT plate elements and to obtain mode shapes and natural frequencies, and Operational Deflection Shapes (ODS) are measured using a scanning laser vibrometer. Results show that numerical dynamic characteristics agree well with the experimental ones. Six defects are created in the panel, including four small nuts glued on the backside and two small slots cut by electron discharge machining. Detection of the six defects is performed using the distributions of RMS velocities under high-frequency broadband periodic chirp excitations provided by a PZT patch and damage locating curves obtained by processing experimental ODSs using a newly developed BOudnary Effect Evaluation (BEE) method. The BEE method is non-destructive and model-independent; it processes experimental ODSs to reveal local boundary effects caused by defects. Experimental results show that the six small defects in the panel can be pinpointed using the approach.

Probing condensed matter physics with magnetometry based on nitrogen-vacancy centres in diamond

NASA Astrophysics Data System (ADS)

Casola, Francesco; van der Sar, Toeno; Yacoby, Amir

2018-01-01

The magnetic fields generated by spins and currents provide a unique window into the physics of correlated-electron materials and devices. First proposed only a decade ago, magnetometry based on the electron spin of nitrogen-vacancy (NV) defects in diamond is emerging as a platform that is excellently suited for probing condensed matter systems; it can be operated from cryogenic temperatures to above room temperature, has a dynamic range spanning from direct current to gigahertz and allows sensor-sample distances as small as a few nanometres. As such, NV magnetometry provides access to static and dynamic magnetic and electronic phenomena with nanoscale spatial resolution. Pioneering work has focused on proof-of-principle demonstrations of its nanoscale imaging resolution and magnetic field sensitivity. Now, experiments are starting to probe the correlated-electron physics of magnets and superconductors and to explore the current distributions in low-dimensional materials. In this Review, we discuss the application of NV magnetometry to the exploration of condensed matter physics, focusing on its use to study static and dynamic magnetic textures and static and dynamic current distributions.

Spin noise spectroscopy of donor-bound electrons in ZnO

NASA Astrophysics Data System (ADS)

Horn, H.; Balocchi, A.; Marie, X.; Bakin, A.; Waag, A.; Oestreich, M.; Hübner, J.

2013-01-01

We investigate the intrinsic spin dynamics of electrons bound to Al impurities in bulk ZnO by optical spin noise spectroscopy. Spin noise spectroscopy enables us to investigate the longitudinal and transverse spin relaxation time with respect to nuclear and external magnetic fields in a single spectrum. On one hand, the spin dynamic is dominated by the intrinsic hyperfine interaction with the nuclear spins of the naturally occurring 67Zn isotope. We measure a typical spin dephasing time of 23 ns, in agreement with the expected theoretical values. On the other hand, we measure a third, very high spin dephasing rate which is attributed to a high defect density of the investigated ZnO material. Measurements of the spin dynamics under the influence of transverse as well as longitudinal external magnetic fields unambiguously reveal the intriguing connections of the electron spin with its nuclear and structural environment.

Ultrafast pre-breakdown dynamics in Al₂O₃SiO₂ reflector by femtosecond UV laser spectroscopy.

PubMed

Du, Juan; Li, Zehan; Xue, Bing; Kobayashi, Takayoshi; Han, Dongjia; Zhao, Yuanan; Leng, Yuxin

2015-06-29

Ultrafast carrier dynamics in Al2O3/SiO2 high reflectors has been investigated by UV femtosecond laser. It is identified by laser spectroscopy that, the carrier dynamics contributed from the front few layers of Al2O3 play a dominating role in the initial laser-induced damage of the UV reflector. Time-resolved reflection decrease after the UV excitation is observed, and conduction electrons is found to relaxed to a mid-gap defect state locating about one photon below the conduction band . To interpret the laser induced carrier dynamics further, a theoretical model including electrons relaxation to a mid-gap state is built, and agrees very well with the experimental results.. To the best of our knowledge, this is the first study on the pre-damage dynamics in UV high reflector induced by femtosecond UV laser.

Synchrotron X-ray topography of electronic materials.

PubMed

Tuomi, T

2002-05-01

Large-area transmission, transmission section, large-area back-reflection, back-reflection section and grazing-incidence topography are the geometries used when recording high-resolution X-ray diffraction images with synchrotron radiation from a bending magnet, a wiggler or an undulator of an electron or a positron storage ring. Defect contrast can be kinematical, dynamical or orientational even in the topographs recorded on the same film at the same time. In this review article limited to static topography experiments, examples of defect studies on electronic materials cover the range from voids and precipitates in almost perfect float-zone and Czochralski silicon, dislocations in gallium arsenide grown by the liquid-encapsulated Czochralski technique, the vapour-pressure controlled Czochralski technique and the vertical-gradient freeze technique, stacking faults and micropipes in silicon carbide to misfit dislocations in epitaxic heterostructures. It is shown how synchrotron X-ray topographs of epitaxic laterally overgrown gallium arsenide layer structures are successfully explained by orientational contrast.

Paramagnetic Defects in Electron-Irradiated Yttria-Stabilized Zirconia: Effect of Yttria Content

DOE Office of Scientific and Technical Information (OSTI.GOV)

Costantini, Jean-Marc; Beuneu, Francois; Morrison-Smith, Sarah

2011-01-01

We have studied the effect of the yttria content on the paramagnetic centres in electron-irradiated yttria-stabilized zirconia (ZrO2: Y3+) or YSZ. Single crystals with 9.5 mol% or 18 mol% Y2O3 were irradiated with electrons of 1.0, 1.5, 2.0 and 2.5 MeV. The paramagnetic centre production was studied by X-band EPR spectroscopy. The same paramagnetic centres were identified for both chemical compositions, namely two electron centres, i.e. i) F+-type centres (involving singly ionized oxygen vacancies), and ii) so-called T centres (Zr3+ in a trigonal symmetry site), and hole-centres. A strong effect is observed on the production of hole-centres which are stronglymore » enhanced when doubling the yttria content. However, no striking effect is found on the electron centres (except the enhancement of an extra line associated to the F+-type centres). It is concluded that hole-centres are produced by inelastic interactions, whereas F+-type centres are produced by elastic collisions with no effect of the yttria content on the defect production rate. In the latter case, the threshold displacement energy (Ed) of oxygen is estimated from the electron-energy dependence of the F+-type centre production rate, with no significant effect of the yttria content on Ed. An Ed value larger than 120 eV is found. Accordingly, classical molecular dynamics (MD) simulations with a Buckingham-type potential show that Ed values for Y and O are likely to be in excess of 200 eV. Due to the difficulty in displacing O or Y atoms, the radiation-induced defects may alternatively be a result of Zr atom displacements for Ed = 80 1 eV with subsequent defect re-arrangement.« less

Unusual instability mode of transparent all oxide thin film transistor under dynamic bias condition

NASA Astrophysics Data System (ADS)

Oh, Himchan; Hwang, Chi-Sun; Pi, Jae-Eun; Ki Ryu, Min; Ko Park, Sang-Hee; Yong Chu, Hye

2013-09-01

We report a degradation behavior of fully transparent oxide thin film transistor under dynamic bias stress which is the condition similar to actual pixel switching operation in active matrix display. After the stress test, drain current increased while the threshold voltage was almost unchanged. We found that shortening of effective channel length is leading cause of increase in drain current. Electrons activate the neutral donor defects by colliding with them during short gate-on period. These ionized donors are stabilized during the subsequent gate-off period due to electron depletion. This local increase in doping density reduces the channel length.

Characterization of swift heavy ion irradiation damage in ceria

DOE PAGES

Yablinsky, Clarissa A.; Devanathan, Ram; Pakarinen, Janne; ...

2015-03-04

Swift heavy ion induced radiation damage is investigated for ceria (CeO 2), which serves as a UO 2 fuel surrogate. Microstructural changes resulting from an irradiation with 940 MeV gold ions of 42 keV/nm electronic energy loss are investigated by means of electron microscopy accompanied by electron energy loss spectroscopy showing that there exists a small density reduction in the ion track core. While chemical changes in the ion track are not precluded, evidence of them was not observed. Classical molecular dynamics simulations of thermal spikes in CeO 2 with an energy deposition of 12 and 36 keV/nm show damagemore » consisting of isolated point defects at 12 keV/nm, and defect clusters at 36 keV/nm, with no amorphization at either energy. Furthermore, inferences are drawn from modeling about density changes in the ion track and the formation of interstitial loops that shed light on features observed by electron microscopy of swift heavy ion irradiated ceria.« less

The boron implantation in the varied zone MBE MCT epilayer

NASA Astrophysics Data System (ADS)

Voitsekhovskii, Alexander V.; Grigor'ev, Denis V.; Kokhanenko, Andrey P.; Korotaev, Alexander G.; Sidorov, Yuriy G.; Varavin, Vasiliy S.; Dvoretsky, Sergey A.; Mikhailov, Nicolay N.; Talipov, Niyaz Kh.

2005-09-01

In the paper experimental results on boron implantation of the CdxHg1-xTe epilayers with various composition near surface of the material are discussed. The electron concentration in the surface layer after irradiation vs irradiation dose and ion energy are investigated for range of doses 1011 - 3•1015 cm-2 and energies of 20 - 150 keV. Also the results of the electrical active defects distribution measurement, carried out by differential Hall method, after boron implantation are represented. Consideration of the received data shows, that composition gradient influence mainly on the various dynamics of accumulation of electric active radiation defects. The electric active defects distribution analysis shows, that the other factors are negligible.

Synergy of inelastic and elastic energy loss. Temperature effects and electronic stopping power dependence

DOE PAGES

Zarkadoula, Eva; Xue, Haizhou; Zhang, Yanwen; ...

2015-06-16

A combination of an inelastic thermal spike model suitable for insulators and molecular dynamics simulations is used to study the effects of temperature and electronic energy loss on ion track formation, size and morphology in SrTiO 3 systems with pre-existing disorder. We find temperature dependence of the ion track size. In addition, we find a threshold in the electronic energy loss for a given pre-existing defect concentration, which indicates a threshold in the synergy between the inelastic and elastic energy loss.

Evolution of ion damage at 773K in Ni- containing concentrated solid-solution alloys

DOE PAGES

Shi, Shi; He, Mo-Rigen; Jin, Ke; ...

2018-01-10

Quantitative analysis of the impact of the compositional complexity in a series of Ni-containing concentrated solid-solution alloys, Ni, NiCo, NiFe, NiCoCr, NiCoFeCr, NiCoFeCrMn and NiCoFeCrPd, on the evolution of defects produced by 1 MeV Kr ion irradiation at 773 K is reported in this paper. The dynamics of the evolution of the damage structure during irradiation to a dose of 2 displacements per atom were observed directly by performing the ion irradiations in electron transparent foils in a transmission electron microscope coupled to an ion accelerator. The defect evolution was assessed through measurement of the defect density, defect size andmore » fraction of perfect and Frank loops. These three parameters were dependent on the alloying element as well as the number of elements. The population of loops was sensitive to the ion dose and alloy composition as faulted Frank loops were observed to unfault to perfect loops with increasing ion dose. Finally, these dependences are explained in terms of the influence of each element on the lifetime of the displacement cascade as well as on defect formation and migration energies.« less

Evolution of ion damage at 773K in Ni- containing concentrated solid-solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Shi; He, Mo-Rigen; Jin, Ke

Quantitative analysis of the impact of the compositional complexity in a series of Ni-containing concentrated solid-solution alloys, Ni, NiCo, NiFe, NiCoCr, NiCoFeCr, NiCoFeCrMn and NiCoFeCrPd, on the evolution of defects produced by 1 MeV Kr ion irradiation at 773 K is reported in this paper. The dynamics of the evolution of the damage structure during irradiation to a dose of 2 displacements per atom were observed directly by performing the ion irradiations in electron transparent foils in a transmission electron microscope coupled to an ion accelerator. The defect evolution was assessed through measurement of the defect density, defect size andmore » fraction of perfect and Frank loops. These three parameters were dependent on the alloying element as well as the number of elements. The population of loops was sensitive to the ion dose and alloy composition as faulted Frank loops were observed to unfault to perfect loops with increasing ion dose. Finally, these dependences are explained in terms of the influence of each element on the lifetime of the displacement cascade as well as on defect formation and migration energies.« less

Large-Scale Molecular Simulations on the Mechanical Response and Failure Behavior of a defective Graphene: Cases of 5-8-5 Defects

NASA Astrophysics Data System (ADS)

Wang, Shuaiwei; Yang, Baocheng; Yuan, Jinyun; Si, Yubing; Chen, Houyang

2015-10-01

Understanding the effect of defects on mechanical responses and failure behaviors of a graphene membrane is important for its applications. As examples, in this paper, a family of graphene with various 5-8-5 defects are designed and their mechanical responses are investigated by employing molecular dynamics simulations. The dependence of fracture strength and strain as well as Young’s moduli on the nearest neighbor distance and defect types is examined. By introducing the 5-8-5 defects into graphene, the fracture strength and strain become smaller. However, the Young’s moduli of DL (Linear arrangement of repeat unit 5-8-5 defect along zigzag-direction of graphene), DS (a Slope angle between repeat unit 5-8-5 defect and zigzag direction of graphene) and DZ (Zigzag-like 5-8-5 defects) defects in the zigzag direction become larger than those in the pristine graphene in the same direction. A maximum increase of 11.8% of Young’s modulus is obtained. Furthermore, the brittle cracking mechanism is proposed for the graphene with 5-8-5 defects. The present work may provide insights in controlling the mechanical properties by preparing defects in the graphene, and give a full picture for the applications of graphene with defects in flexible electronics and nanodevices.

Subatomic electronic feature from dynamic motion of Si dimer defects in Bi nanolines on Si(001)

NASA Astrophysics Data System (ADS)

Kirkham, C. J.; Longobardi, M.; Köster, S. A.; Renner, Ch.; Bowler, D. R.

2017-08-01

Scanning tunneling microscopy (STM) reveals unusual sharp features in otherwise defect-free Bi nanolines self-assembled on Si(001). They appear as subatomic thin lines perpendicular to the Bi nanoline at positive biases and as atomic size beads at negative biases. Density functional theory (DFT) simulations show that these features can be attributed to buckled Si dimers substituting for Bi dimers in the nanoline, where the sharp feature is the counterintuitive signature of these dimers flipping during scanning. The perfect correspondence between the STM data and the DFT simulation demonstrated in this paper highlights the detailed understanding we have of the complex Bi-Si(001) Haiku system. This discovery has applications in the patterning of Si dangling bonds for nanoscale electronics.

Properties of Carbon Nanotubes: Defects, Adsorbates, and Gas Sensing

NASA Astrophysics Data System (ADS)

Eastman, Micah C.

Carbon naotubes and graphene have been a trending research topic in the past decade. These graphitic compounds exhibit numerous advantageous properties (electronic, mechanical, thermal, optical, etc) which industry and researchers alike are excited to take advantage of. Beyond the challenges of yield and controlled growth, there are a number of standing questions which govern some of the more fundamental characteristics of these materials: What role do lattice defects play in the adsorption of gas molecules on the surface of carbon nanotubes? How are the electronic states of the carbon nanotubes influenced by these adsorbed molecules? And how can we develop models to predict useful applications of this knowledge? In order to address these questions, this study combines Raman spectroscopy and electronic measurements carried out in highly controlled environments of carbon nanotube transistors. Assessing these data in conjunction shows that the defect density of a carbon nanotube channel has no correlation with observed threshold voltage shifts, or change in Schottky barrier, due to the presence of ambient oxygen. With these insights in mind, a dynamic adsorption-desorption model is proposed which addresses the oxygen sensitivity of carbon nanotube transistors. Instrumentation and computational developments which facilitated these measurements are also disclosed.

Real-Space Imaging of Carrier Dynamics of Materials Surfaces by Second-Generation Four-Dimensional Scanning Ultrafast Electron Microscopy.

PubMed

Sun, Jingya; Melnikov, Vasily A; Khan, Jafar I; Mohammed, Omar F

2015-10-01

In the fields of photocatalysis and photovoltaics, ultrafast dynamical processes, including carrier trapping and recombination on material surfaces, are among the key factors that determine the overall energy conversion efficiency. A precise knowledge of these dynamical events on the nanometer (nm) and femtosecond (fs) scales was not accessible until recently. The only way to access such fundamental processes fully is to map the surface dynamics selectively in real space and time. In this study, we establish a second generation of four-dimensional scanning ultrafast electron microscopy (4D S-UEM) and demonstrate the ability to record time-resolved images (snapshots) of material surfaces with 650 fs and ∼5 nm temporal and spatial resolutions, respectively. In this method, the surface of a specimen is excited by a clocking optical pulse and imaged using a pulsed primary electron beam as a probe pulse, generating secondary electrons (SEs), which are emitted from the surface of the specimen in a manner that is sensitive to the local electron/hole density. This method provides direct and controllable information regarding surface dynamics. We clearly demonstrate how the surface morphology, grains, defects, and nanostructured features can significantly impact the overall dynamical processes on the surface of photoactive-materials. In addition, the ability to access two regimes of dynamical probing in a single experiment and the energy loss of SEs in semiconductor-nanoscale materials will also be discussed.

Identification of the spatial location of deep trap states in AlGaN/GaN heterostructures by surface photovoltage spectroscopy

NASA Astrophysics Data System (ADS)

Jana, Dipankar; Porwal, S.; Sharma, T. K.

2017-12-01

Spatial and spectral origin of deep level defects in molecular beam epitaxy grown AlGaN/GaN heterostructures are investigated by using surface photovoltage spectroscopy (SPS) and pump-probe SPS techniques. A deep trap center ∼1 eV above the valence band is observed in SPS measurements which is correlated with the yellow luminescence feature in GaN. Capture of electrons and holes is resolved by performing temperature dependent SPS and pump-probe SPS measurements. It is found that the deep trap states are distributed throughout the sample while their dominance in SPS spectra depends on the density, occupation probability of deep trap states and the background electron density of GaN channel layer. Dynamics of deep trap states associated with GaN channel layer is investigated by performing frequency dependent photoluminescence (PL) and SPS measurements. A time constant of few millisecond is estimated for the deep defects which might limit the dynamic performance of AlGaN/GaN based devices.

Decoding the spectroscopic features and time scales of aqueous proton defects

NASA Astrophysics Data System (ADS)

Napoli, Joseph A.; Marsalek, Ondrej; Markland, Thomas E.

2018-06-01

Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton defects in the water hydrogen bond network and the mechanisms for their interconversion remains a formidable challenge. Here, we use simulations treating the quantum nature of both the electrons and nuclei to show how the experimentally observed spectroscopic features and relaxation time scales can be elucidated using a physically transparent coordinate that encodes the overall asymmetry of the solvation environment of the proton defect. We demonstrate that this coordinate can be used both to discriminate the extremities of the features observed in the linear vibrational spectrum and to explain the molecular motions that give rise to the interconversion time scales observed in recent nonlinear experiments. This analysis provides a unified condensed-phase picture of the proton structure and dynamics that, at its extrema, encompasses proton sharing and spectroscopic features resembling the limiting Eigen [H3O(H2O)3]+ and Zundel [H(H2O)2]+ gas-phase structures, while also describing the rich variety of interconverting environments in the liquid phase.

Correlation of doping, structure, and carrier dynamics in a single GaN nanorod

NASA Astrophysics Data System (ADS)

Zhou, Xiang; Lu, Ming-Yen; Lu, Yu-Jung; Gwo, Shangjr; Gradečak, Silvija

2013-06-01

We report the nanoscale optical investigation of a single GaN p-n junction nanorod by cathodoluminescence (CL) in a scanning transmission electron microscope. CL emission characteristic of dopant-related transitions was correlated to doping and structural defect in the nanorod, and used to determine p-n junction position and minority carrier diffusion lengths of 650 nm and 165 nm for electrons and holes, respectively. Temperature-dependent CL study reveals an activation energy of 19 meV for non-radiative recombination in Mg-doped GaN nanorods. These results directly correlate doping, structure, carrier dynamics, and optical properties of GaN nanostructure, and provide insights for device design and fabrication.

Amorphization driven by defect-induced mechanical instability.

PubMed

Jiang, Chao; Zheng, Ming-Jie; Morgan, Dane; Szlufarska, Izabela

2013-10-11

Using ab initio molecular dynamics simulations, we perform a comparative study of the defect accumulation process in silicon carbide (SiC) and zirconium carbide (ZrC). Interestingly, we find that the fcc Si sublattice in SiC spontaneously and gradually collapses following the continuous introduction of C Frenkel pairs (FPs). Above a critical amorphization dose of ~0.33 displacements per atom (dpa), the pair correlation function exhibits no long-range order. In contrast, the fcc Zr sublattice in ZrC remains structurally stable against C sublattice displacements up to the highest dose of 1.0 dpa considered. Consequently, ZrC cannot be amorphized by the accumulation of C FPs. We propose defect-induced mechanical instability as the key mechanism driving the amorphization of SiC under electron irradiation.

Silicon Carbide Epitaxial Films Studied by Atomic Force Microscopy

NASA Technical Reports Server (NTRS)

1996-01-01

Silicon carbide (SiC) holds great potential as an electronic material because of its wide band gap energy, high breakdown electric field, thermal stability, and resistance to radiation damage. Possible aerospace applications of high-temperature, high-power, or high-radiation SiC electronic devices include sensors, control electronics, and power electronics that can operate at temperatures up to 600 C and beyond. Commercially available SiC devices now include blue light-emitting diodes (LED's) and high-voltage diodes for operation up to 350 C, with other devices under development. At present, morphological defects in epitaxially grown SiC films limit their use in device applications. Research geared toward reducing the number of structural inhomogeneities can benefit from an understanding of the type and nature of problems that cause defects. The Atomic Force Microscope (AFM) has proven to be a useful tool in characterizing defects present on the surface of SiC epitaxial films. The in-house High-Temperature Integrated Electronics and Sensors (HTIES) Program at the NASA Lewis Research Center not only extended the dopant concentration range achievable in epitaxial SiC films, but it reduced the concentration of some types of defects. Advanced structural characterization using the AFM was warranted to identify the type and structure of the remaining film defects and morphological inhomogeneities. The AFM can give quantitative information on surface topography down to molecular scales. Acquired, in part, in support of the Advanced High Temperature Engine Materials Technology Program (HITEMP), the AFM had been used previously to detect partial fiber debonding in composite material cross sections. Atomic force microscopy examination of epitaxial SiC film surfaces revealed molecular-scale details of some unwanted surface features. Growth pits propagating from defects in the substrate, and hillocks due, presumably, to existing screw dislocations in the substrates, were imaged. Away from local defects, step bunching was observed to yield step heights of hundreds of angstroms, with possible implications for the uniformity of dopants incorporated in SiC devices during fabrication. The quantitative topographic data from the AFM allow the relevant defect information to be extracted, such as the size and distribution of step bunching and the Burgers vector of screw dislocations. These atomic force microscopy results have furthered the understanding of the dynamic epitaxial SiC growth process. A model describing the observed hillock step bunching has been proposed. This cooperation between researchers involved in crystal growth, electronic device fabrication, and surface structural characterization is likely to continue as atomic force microscopy is used to improve SiC films for high-temperature electronic devices for NASA's advanced turbine engines and space power devices, as well as for future applications in the automotive industry.

Superconducting gap in cuprate high temperature superconductors

NASA Astrophysics Data System (ADS)

Verma, Sanjeev K.; Kumari, Anita; Gupta, Anushri; Indu, B. D.

2018-05-01

The many body quantum dynamical evaluation of double time thermodynamic electron Green's functions followed by generalized electron density of states (EDOS) is used to study the superconducting gap (SG). The dependence of EDOS on defects, anharmonicity and electron-phonon interactions makes the problem quite complicated and challenging but furnishes the more realistic grounds to study the SG both in conventional and high temperature superconductors (HTS). For simplicity, only electron-phonon interaction has been taken up to evaluate the intricate integral to enumerate the SG for representative cuprate HTS: YBa2Cu3O7-δ and results show 2Δ/kBTc ⋍ 7.2.

Reactive wetting properties of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Brandt, Erik G.; Agosta, Lorenzo; Lyubartsev, Alexander P.

2016-07-01

Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity.Small-sized wet TiO2 nanoparticles have been investigated by ab initio molecular dynamics simulations. Chemical and physical adsorption of water on the TiO2-water interface was studied as a function of water content, ranging from dry nanoparticles to wet nanoparticles with monolayer coverage of water. The surface reactivity was shown to be a concave function of water content and driven by surface defects. The local coordination number at the defect was identified as the key factor to decide whether water adsorption proceeds through dissociation or physisorption on the surface. A consistent picture of TiO2 nanoparticle wetting at the microscopic level emerges, which corroborates existing experimental data and gives further insight into the molecular mechanisms behind nanoparticle wetting. These calculations will facilitate the engineering of metal oxide nanoparticles with a controlled catalytic water activity. Electronic supplementary information (ESI) available: Simulation data on equilibration of energies and structures (root-mean-square-deviations and coordination numbers); radial distribution functions for all O-Ti pairs over the entire data domain; comparison of coordination number distributions for dry and wet nanoparticles; dynamics of water reactivity; high-resolution electron density for the rutile NP. A movie of the simulation trajectory for the rutile (TiO2)24.30H2O system. See DOI: 10.1039/C6NR02791A

Nanoscale rotary motors driven by electron tunneling.

PubMed

Wang, Boyang; Vuković, Lela; Král, Petr

2008-10-31

We examine by semiclassical molecular dynamics simulations the possibility of driving nanoscale rotary motors by electron tunneling. The model systems studied have a carbon nanotube shaft with covalently attached "isolating" molecular stalks ending with "conducting" blades. Periodic charging and discharging of the blades at two metallic electrodes maintains an electric dipole on the blades that is rotated by an external electric field. Our simulations demonstrate that these molecular motors can be efficient under load and in the presence of noise and defects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xue, Haizhou; Zhang, Yanwen; Weber, William J.

Understanding how energy deposited in electronic and atomic subsystems may affect defect dynamics is a long-standing fundamental challenge in materials research. The coupling of displacement cascades and in-cascade ionization-induced annealing are investigated in silicon carbide (SiC). A delayed damage accumulation under ion irradiation is revealed with a linear dependence as a function of both increasing ionization and increasing ratio of electronic to nuclear energy deposition. An in-cascade healing mechanism is suggested with a low threshold value of electronic energy loss (~1.0 keV nm-1). The in-cascade ionization effects must be considered in predicting radiation performance of SiC.

Solid-State Division progress report for period ending March 31, 1983

DOE Office of Scientific and Technical Information (OSTI.GOV)

Green, P.H.; Watson, D.M.

1983-09-01

Progress and activities are reported on: theoretical solid-state physics (surfaces; electronic, vibrational, and magnetic properties; particle-solid interactions; laser annealing), surface and near-surface properties of solids (surface, plasma-material interactions, ion implantation and ion-beam mixing, pulsed-laser and thermal processing), defects in solids (radiation effects, fracture, impurities and defects, semiconductor physics and photovoltaic conversion), transport properties of solids (fast-ion conductors, superconductivity, mass and charge transport in materials), neutron scattering (small-angle scattering, lattice dynamics, magnetic properties, structure and instrumentation), and preparation and characterization of research materials (growth and preparative methods, nuclear waste forms, special materials). (DLC)

Tuning the band structure of graphene nanoribbons through defect-interaction-driven edge patterning

NASA Astrophysics Data System (ADS)

Du, Lin; Nguyen, Tam N.; Gilman, Ari; Muniz, André R.; Maroudas, Dimitrios

2017-12-01

We report a systematic analysis of pore-edge interactions in graphene nanoribbons (GNRs) and their outcomes based on first-principles calculations and classical molecular-dynamics simulations. We find a strong attractive interaction between nanopores and GNR edges that drives the pores to migrate toward and coalesce with the GNR edges, which can be exploited to form GNR edge patterns that impact the GNR electronic band structure and tune the GNR band gap. Our analysis introduces a viable physical processing strategy for modifying GNR properties by combining defect engineering and thermal annealing.

Theoretical calculations of positron annihilation characteristics in inorganic solids -- Recent advances and problems

NASA Astrophysics Data System (ADS)

Sob, M.; Sormann, H.; Kuriplach, J.

Principles and applications of positron annihilation spectroscopy to electronic structure and defect studies are briefly reviewed and some recent advances and pending problems are illustrated by specific examples. In particular, it turns out that the sensitivity of calculated momentum densities of electron-positron annihilation pairs (MDAP) to the choice of electron crystal potential is higher or comparable to its sensitivity with respect to the choice of description of the electron-positron interaction. As a result, it is very hard to distinguish between various electron-positron interaction theories on the basis of the comparison of theoretical and experimental MDAPs. Furthermore, the positron affinity is determined theorttically for several systems having a band gap (semiconductors, insulators). It appears that the calculated positron affinities are significantly underestimated when compared to experimental data and, apparently, electron-positron interactions in such systems are not described satisfactorily by contemporary theoretical approaches. The above examples are related rather to electronic structure studies, but positrons are often used to investigate various open-volume defects in solids, which is dealt with in the last illustration. A non-selfconsistent computational technique suitable for the theoretical examination of configurations having large number (thousands) of non-equivalent atoms has been updated recently to treat non-periodic solids. It is based on the superposition of atomic densities in order to approximate the electronic density of the system studied. Though the charge redistribution due to selfconsistency effects is neglected, positron annihilation characteristics are determined quite reasonably. This allows for studying properties of extended defects like grain boundaries (and other interfaces), dislocations, precipitates, etc., which is very helpful when interpreting experimental positron annihilation data. Our technique is demonstrated for the case of nanocrystalline Ni where realistic atomic configurations are taken from large-scale molecular dynamics simulations.

Characterization of Nanostructured Semiconductors by Ultrafast Luminescence Imaging

NASA Astrophysics Data System (ADS)

Blake, Jolie

Single nanostructures are predicted to be the building blocks of next generation devices and have already been incorporated into prototypes for solar cells, biomedical devices and lasers. Their role in such applications requires a fundamental understanding of their opto-electronic properties and in particular the charge carrier dynamics occurring on an ultrafast timescale. Luminescence detection is a common approach used to investigate electronic properties of nanostructures because of the contact-less nature of these methods. They are, however, often not equipped to efficiently measure multiple single nanostructures nor do they have the temporal resolution necessary for observing femtosecond dynamics. This dissertation intends to address this paucity of techniques available for the contact-less measurement of single nanostructures through the development of an ultrafast wide-field Kerr-gated microscope system and measurement technique. The setup, operational in both the steady state and transient mode and capable of microscopic and spectroscopic measurements, was developed to measure the transient luminescence of single semiconductor nanostructures. With sub micron spatial resolution and the potential to achieve a temporal resolution greater than 90 fs, the system was used to probe the charge carrier dynamics at multiple discrete locations on single nanowires exhibiting amplified spontaneous emission. Using a rate model for amplified spontaneous emission, the transient emission data was fitted to extract the values of the competing Shockley-Read-Hall, non-geminate and Auger recombination constants. The capabilities of the setup were first demonstrated in the visible detection range, where single nanowires of the ternary alloy CdS x Se1-x were measured. The temporal emission dynamics at two separate locations were compared and calculation of the Langevin mobility revealed that the large carrier densities generated in the nanowire allows access to non-diffusion controlled recombination. In the second phase of this study the setup was configured to the ultraviolet detection range for measuring the nanowires of conductive metal oxides. ZnO was the metal oxide of focus in this research. Ultrafast measurements were conducted on ZnO nanowires and ASE dynamics from multiple regions along a nanowire were again fitted to the ASE model and the recombination constants extracted. The diminished influence of the Shockley-Read-Hall recombination rate on the measured luminescence suggested that leading quadratic term in the model is a measure of a two-body defect mediated recombination rate, from which a defect density could be calculated. The measured change in defect density along the length of the nanowire correlated with changes in the growth conditions that established a defect gradient. The results show that the Kerr-gated system, as well as being a probe of ultrafast dynamics, is also a new tool for measuring changes in defect density in single nanostructures.

Arbitrarily shaped high-coherence electron bunches from cold atoms

NASA Astrophysics Data System (ADS)

McCulloch, A. J.; Sheludko, D. V.; Saliba, S. D.; Bell, S. C.; Junker, M.; Nugent, K. A.; Scholten, R. E.

2011-10-01

Ultrafast electron diffractive imaging of nanoscale objects such as biological molecules and defects in solid-state devices provides crucial information on structure and dynamic processes: for example, determination of the form and function of membrane proteins, vital for many key goals in modern biological science, including rational drug design. High brightness and high coherence are required to achieve the necessary spatial and temporal resolution, but have been limited by the thermal nature of conventional electron sources and by divergence due to repulsive interactions between the electrons, known as the Coulomb explosion. It has been shown that, if the electrons are shaped into ellipsoidal bunches with uniform density, the Coulomb explosion can be reversed using conventional optics, to deliver the maximum possible brightness at the target. Here we demonstrate arbitrary and real-time control of the shape of cold electron bunches extracted from laser-cooled atoms. The ability to dynamically shape the electron source itself and to observe this shape in the propagated electron bunch provides a remarkable experimental demonstration of the intrinsically high spatial coherence of a cold-atom electron source, and the potential for alleviation of electron-source brightness limitations due to Coulomb explosion.

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

DOE PAGES

Ulvestad, A.; Welland, M. J.; Cha, W.; ...

2017-01-16

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. Themore » 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.« less

Enhanced oxidation resistance of active nanostructures via dynamic size effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yun; Yang, Fan; Zhang, Yi

A major challenge limiting the practical applications of nanomaterials is that the activities of nanostructures (NSs) increase with reduced size, often sacrificing their stability in the chemical environment. Under oxidative conditions, NSs with smaller sizes and higher defect densities are commonly expected to oxidize more easily, since high-concentration defects can facilitate oxidation by enhancing the reactivity with O 2 and providing a fast channel for oxygen incorporation. Here, using FeO NSs as an example, we show to the contrary, that reducing the size of active NSs can drastically increase their oxidation resistance. A maximum oxidation resistance is found for FeOmore » NSs with dimensions below 3.2 nm. Rather than being determined by the structure or electronic properties of active sites, the enhanced oxidation resistance originates from the size-dependent structural dynamics of FeO NSs in O 2. We find this dynamic size effect to govern the chemical properties of active NSs.« less

Enhanced oxidation resistance of active nanostructures via dynamic size effect

DOE PAGES

Liu, Yun; Yang, Fan; Zhang, Yi; ...

2017-02-22

A major challenge limiting the practical applications of nanomaterials is that the activities of nanostructures (NSs) increase with reduced size, often sacrificing their stability in the chemical environment. Under oxidative conditions, NSs with smaller sizes and higher defect densities are commonly expected to oxidize more easily, since high-concentration defects can facilitate oxidation by enhancing the reactivity with O 2 and providing a fast channel for oxygen incorporation. Here, using FeO NSs as an example, we show to the contrary, that reducing the size of active NSs can drastically increase their oxidation resistance. A maximum oxidation resistance is found for FeOmore » NSs with dimensions below 3.2 nm. Rather than being determined by the structure or electronic properties of active sites, the enhanced oxidation resistance originates from the size-dependent structural dynamics of FeO NSs in O 2. We find this dynamic size effect to govern the chemical properties of active NSs.« less

Promotion of acceptor formation in SnO2 nanowires by e-beam bombardment and impacts to sensor application

PubMed Central

Sub Kim, Sang; Gil Na, Han; Woo Kim, Hyoun; Kulish, Vadym; Wu, Ping

2015-01-01

We have realized a p-type-like conduction in initially n-type SnO2 nanowires grown using a vapor-liquid-solid method. The transition was achieved by irradiating n-type SnO2 nanowires with a high-energy electron beam, without intentional chemical doping. The nanowires were irradiated at doses of 50 and 150 kGy, and were then used to fabricate NO2 gas sensors, which exhibited n-type and p-type conductivities, respectively. The tuneability of the conduction behavior is assumed to be governed by the formation of tin vacancies (under high-energy electron beam irradiation), because it is the only possible acceptor, excluding all possible defects via density functional theory (DFT) calculations. The effect of external electric fields on the defect stability was studied using DFT calculations. The measured NO2 sensing dynamics, including response and recovery times, were well represented by the electron-hole compensation mechanism from standard electron-hole gas equilibrium statistics. This study elucidates the charge-transport characteristics of bipolar semiconductors that underlie surface chemical reactions. The principles derived will guide the development of future SnO2-based electronic and electrochemical devices. PMID:26030815

Paramagnetic defects in electron-irradiated yttria-stabilized zirconia: Effect of yttria content

DOE Office of Scientific and Technical Information (OSTI.GOV)

Costantini, Jean-Marc; Beuneu, Francois; Morrison-Smith, Sarah E.

2011-12-20

We have studied the effect of the yttria content on the paramagnetic centres in electron-irradiated yttria-stabilized zirconia (ZrO2: Y3+) or YSZ. Single crystals with 9.5 mol% or 18 mol% Y2O3 were irradiated with electrons of 1.0, 1.5, 2.0 and 2.5 MeV. The paramagnetic centre production was studied by X-band EPR spectroscopy. The same paramagnetic centres were identified for both chemical compositions, namely two electron centres, i.e. i) F+-type centres (involving singly ionized oxygen vacancies), and ii) so-called T centres (Zr3+ in a trigonal symmetry site), and hole-centres. A strong effect is observed on the production of hole-centres which are stronglymore » enhanced when doubling the yttria content. However, no striking effect is found on the electron centres (except the enhancement of an extra line associated to the F+-type centres). It is concluded that hole-centres are produced by inelastic interactions, whereas F+-type centres are produced by elastic collisions with no effect of the yttria content on the defect production rate. In the latter case, the threshold displacement energy (Ed) of oxygen is estimated from the electron-energy dependence of the F+-type centre production rate, with no significant effect of the yttria content on Ed. An Ed value larger than 120 eV is found. Accordingly, classical molecular dynamics (MD) simulations with a Buckingham-type potential show that Ed values for Y and O are likely to be in excess of 200 eV. It is concluded that F+-type centres might be actually oxygen divacancies (F2+-type centres). Due to the difficulty in displacing O or Y atoms, the radiation-induced defects may alternatively be a result of Zr atom displacements for Ed = 80 ± 1 eV with subsequent defect re-arrangement.« less

HVM die yield improvement as a function of DRSEM ADC

NASA Astrophysics Data System (ADS)

Maheshwary, Sonu; Haas, Terry; McGarvey, Steve

2010-03-01

Given the current manufacturing technology roadmap and the competitiveness of the global semiconductor manufacturing environment in conjunction with the semiconductor manufacturing market dynamics, the market place continues to demand a reduced die manufacturing cost. This continuous pressure on lowering die cost in turn drives an aggressive yield learning curve, a key component of which is defect reduction of manufacturing induced anomalies. In order to meet and even exceed line and die yield targets there is a need to revamp defect classification strategies and place a greater emphasize on increasing the accuracy and purity of the Defect Review Scanning Electron Microscope (DRSEM) Automated Defect Classification (ADC) results while placing less emphasis on the ADC results of patterned/un-patterned wafer inspection systems. The increased emphasis on DRSEM ADC results allows for a high degree of automation and consistency in the classification data and eliminates variance induced by the manufacturing staff. This paper examines the use of SEM based Auto Defect Classification in a high volume manufacturing environment as a key driver in the reduction of defect limited yields.

Colloidal thallium halide nanocrystals with reasonable luminescence, carrier mobility and diffusion length† †Electronic supplementary information (ESI) available: Synthesis and additional characterization of nanocrystals, characterization of nanocrystal films, temperature-dependent phase transition, coefficient of volume expansion, PL decay dynamics, tabulated best fit parameters, and methodology analysis of ultrafast optical pump THz probe (OPTP) spectroscopy. See DOI: 10.1039/c7sc01219e Click here for additional data file.

PubMed Central

Mir, Wasim J.; Warankar, Avinash; Acharya, Ashutosh; Das, Shyamashis

2017-01-01

Colloidal lead halide based perovskite nanocrystals (NCs) have been recently established as an interesting class of defect-tolerant NCs with potential for superior optoelectronic applications. The electronic band structure of thallium halides (TlX, where X = Br and I) show a strong resemblance to lead halide perovskites, where both Pb2+ and Tl+ exhibit a 6s2 inert pair of electrons and strong spin–orbit coupling. Although the crystal structure of TlX is not perovskite, the similarities of its electronic structure with lead halide perovskites motivated us to prepare colloidal TlX NCs. These TlX NCs exhibit a wide bandgap (>2.5 eV or <500 nm) and the potential to exhibit a reduced density of deep defect states. Optical pump terahertz (THz) probe spectroscopy with excitation fluence in the range of 0.85–5.86 × 1013 photons per cm2 on NC films shows that the TlBr NCs possess high effective carrier mobility (∼220 to 329 cm2 V–1 s–1), long diffusion length (∼0.77 to 0.98 μm), and reasonably high photoluminescence efficiency (∼10%). This combination of properties is remarkable compared to other wide-bandgap (>2.5 eV) semiconductor NCs, which suggests a reduction in the deep-defect states in the TlX NCs. Furthermore, the ultrafast carrier dynamics and temperature-dependent reversible structural phase transition together with its influence on the optical properties of the TlX NCs are studied. PMID:28970882

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulvestad, A.; Welland, M. J.; Cha, W.

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. Themore » 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.« less

Optoelectronics and defect levels in hydroxyapatite by first-principles.

PubMed

Avakyan, Leon A; Paramonova, Ekaterina V; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S; Bugaev, Lusegen A

2018-04-21

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Optoelectronics and defect levels in hydroxyapatite by first-principles

NASA Astrophysics Data System (ADS)

Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.

2018-04-01

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Defects, stoichiometry, and electronic transport in SrTiO{sub 3-δ} epilayers: A high pressure oxygen sputter deposition study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ambwani, P.; Xu, P.; Jeong, J. S.

SrTiO{sub 3} is not only of enduring interest due to its unique dielectric, structural, and lattice dynamical properties, but is also the archetypal perovskite oxide semiconductor and a foundational material in oxide heterostructures and electronics. This has naturally focused attention on growth, stoichiometry, and defects in SrTiO{sub 3}, one exciting recent development being such precisely stoichiometric defect-managed thin films that electron mobilities have finally exceeded bulk crystals. This has been achieved only by molecular beam epitaxy, however (and to a somewhat lesser extent pulsed laser deposition (PLD)), and numerous open questions remain. Here, we present a study of the stoichiometry,more » defects, and structure in SrTiO{sub 3} synthesized by a different method, high pressure oxygen sputtering, relating the results to electronic transport. We find that this form of sputter deposition is also capable of homoepitaxy of precisely stoichiometric SrTiO{sub 3}, but only provided that substrate and target preparation, temperature, pressure, and deposition rate are carefully controlled. Even under these conditions, oxygen-vacancy-doped heteroepitaxial SrTiO{sub 3} films are found to have carrier density, mobility, and conductivity significantly lower than bulk. While surface depletion plays a role, it is argued from particle-induced X-ray emission (PIXE) measurements of trace impurities in commercial sputtering targets that this is also due to deep acceptors such as Fe at 100's of parts-per-million levels. Comparisons of PIXE from SrTiO{sub 3} crystals and polycrystalline targets are shown to be of general interest, with clear implications for sputter and PLD deposition of this important material.« less

Topological defects in liquid crystals and molecular self-assembly (Conference Presentation)

NASA Astrophysics Data System (ADS)

Abbott, Nicholas L.

2017-02-01

Topological defects in liquid crystals (LCs) have been widely used to organize colloidal dispersions and template polymerizations, leading to a range of elastomers and gels with complex mechanical and optical properties. However, little is understood about molecular-level assembly processes within defects. This presentation will describe an experimental study that reveals that nanoscopic environments defined by LC topological defects can selectively trigger processes of molecular self-assembly. By using fluorescence microscopy, cryogenic transmission electron microscopy and super-resolution optical microscopy, key signatures of molecular self-assembly of amphiphilic molecules in topological defects are observed - including cooperativity, reversibility, and controlled growth of the molecular assemblies. By using polymerizable amphiphiles, we also demonstrate preservation of molecular assemblies templated by defects, including nanoscopic "o-rings" synthesized from "Saturn-ring" disclinations. Our results reveal that topological defects in LCs are a versatile class of three-dimensional, dynamic and reconfigurable templates that can direct processes of molecular self-assembly in a manner that is strongly analogous to other classes of macromolecular templates (e.g., polymer—surfactant complexes). Opportunities for the design of exquisitely responsive soft materials will be discussed using bacterial endotoxin as an example.

Stability limits and defect dynamics in Ag nanoparticles probed by Bragg coherent diffractive imaging

DOE PAGES

Liu, Y.; Lopes, P. P.; Cha, W.; ...

2017-02-10

Dissolution is critical to nanomaterial stability, especially for partially dealloyed nanoparticle catalysts. Unfortunately, highly active catalysts are often not stable in their reactive environments, preventing widespread application. Thus, focusing on the structure–stability relationship at the nanoscale is crucial and will likely play an important role in meeting grand challenges. Recent advances in imaging capability have come from electron, X-ray, and other techniques but tend to be limited to specific sample environments and/or two-dimensional images. Here, we report investigations into the defect-stability relationship of silver nanoparticles to voltage-induced electrochemical dissolution imaged in situ in three dimensional detail by Bragg coherent diffractivemore » imaging. We first determine the average dissolution kinetics by stationary probe rotating disk electrode in combination with inductively coupled plasma mass spectrometry, which allows in situ measurement of Ag+ ion formation. We then observe the dissolution and redeposition processes in single nanocrystals, providing unique insight about the role of surface strain, defects, and their coupling to the dissolution chemistry. Finally, the methods developed and the knowledge gained go well beyond a “simple” silver electrochemistry and are applicable to all electrocatalytic reactions where functional links between activity and stability are controlled by structure and defect dynamics.« less

Stability limits and defect dynamics in Ag nanoparticles probed by Bragg coherent diffractive imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Y.; Lopes, P. P.; Cha, W.

Dissolution is critical to nanomaterial stability, especially for partially dealloyed nanoparticle catalysts. Unfortunately, highly active catalysts are often not stable in their reactive environments, preventing widespread application. Thus, focusing on the structure–stability relationship at the nanoscale is crucial and will likely play an important role in meeting grand challenges. Recent advances in imaging capability have come from electron, X-ray, and other techniques but tend to be limited to specific sample environments and/or two-dimensional images. Here, we report investigations into the defect-stability relationship of silver nanoparticles to voltage-induced electrochemical dissolution imaged in situ in three dimensional detail by Bragg coherent diffractivemore » imaging. We first determine the average dissolution kinetics by stationary probe rotating disk electrode in combination with inductively coupled plasma mass spectrometry, which allows in situ measurement of Ag+ ion formation. We then observe the dissolution and redeposition processes in single nanocrystals, providing unique insight about the role of surface strain, defects, and their coupling to the dissolution chemistry. Finally, the methods developed and the knowledge gained go well beyond a “simple” silver electrochemistry and are applicable to all electrocatalytic reactions where functional links between activity and stability are controlled by structure and defect dynamics.« less

Frontiers of in situ electron microscopy

DOE PAGES

Zheng, Haimei; Zhu, Yimei; Meng, Shirley Ying

2015-01-01

In situ transmission electron microscopy (TEM) has become an increasingly important tool for materials characterization. It provides key information on the structural dynamics of a material during transformations and the correlation between structure and properties of materials. With the recent advances in instrumentation, including aberration corrected optics, sample environment control, the sample stage, and fast and sensitive data acquisition, in situ TEM characterization has become more and more powerful. In this article, a brief review of the current status and future opportunities of in situ TEM is included. It also provides an introduction to the six articles covered by inmore » this issue of MRS Bulletin explore the frontiers of in situ electron microscopy, including liquid and gas environmental TEM, dynamic four-dimensional TEM, nanomechanics, ferroelectric domain switching studied by in situ TEM, and state-of-the-art atomic imaging of light elements (i.e., carbon atoms) and individual defects.« less

Determination of the electron-capture coefficients and the concentration of free electrons in GaN from time-resolved photoluminescence

PubMed Central

Reshchikov, M. A.; McNamara, J. D.; Toporkov, M.; Avrutin, V.; Morkoç, H.; Usikov, A.; Helava, H.; Makarov, Yu.

2016-01-01

Point defects in high-purity GaN layers grown by hydride vapor phase epitaxy are studied by steady-state and time-resolved photoluminescence (PL). The electron-capture coefficients for defects responsible for the dominant defect-related PL bands in this material are found. The capture coefficients for all the defects, except for the green luminescence (GL1) band, are independent of temperature. The electron-capture coefficient for the GL1 band significantly changes with temperature because the GL1 band is caused by an internal transition in the related defect, involving an excited state acting as a giant trap for electrons. By using the determined electron-capture coefficients, the concentration of free electrons can be found at different temperatures by a contactless method. A new classification system is suggested for defect-related PL bands in undoped GaN. PMID:27901025

Improving Electronic Sensor Reliability by Robust Outlier Screening

PubMed Central

Moreno-Lizaranzu, Manuel J.; Cuesta, Federico

2013-01-01

Electronic sensors are widely used in different application areas, and in some of them, such as automotive or medical equipment, they must perform with an extremely low defect rate. Increasing reliability is paramount. Outlier detection algorithms are a key component in screening latent defects and decreasing the number of customer quality incidents (CQIs). This paper focuses on new spatial algorithms (Good Die in a Bad Cluster with Statistical Bins (GDBC SB) and Bad Bin in a Bad Cluster (BBBC)) and an advanced outlier screening method, called Robust Dynamic Part Averaging Testing (RDPAT), as well as two practical improvements, which significantly enhance existing algorithms. Those methods have been used in production in Freescale® Semiconductor probe factories around the world for several years. Moreover, a study was conducted with production data of 289,080 dice with 26 CQIs to determine and compare the efficiency and effectiveness of all these algorithms in identifying CQIs. PMID:24113682

Improving electronic sensor reliability by robust outlier screening.

PubMed

Moreno-Lizaranzu, Manuel J; Cuesta, Federico

2013-10-09

Electronic sensors are widely used in different application areas, and in some of them, such as automotive or medical equipment, they must perform with an extremely low defect rate. Increasing reliability is paramount. Outlier detection algorithms are a key component in screening latent defects and decreasing the number of customer quality incidents (CQIs). This paper focuses on new spatial algorithms (Good Die in a Bad Cluster with Statistical Bins (GDBC SB) and Bad Bin in a Bad Cluster (BBBC)) and an advanced outlier screening method, called Robust Dynamic Part Averaging Testing (RDPAT), as well as two practical improvements, which significantly enhance existing algorithms. Those methods have been used in production in Freescale® Semiconductor probe factories around the world for several years. Moreover, a study was conducted with production data of 289,080 dice with 26 CQIs to determine and compare the efficiency and effectiveness of all these algorithms in identifying CQIs.

Defect-mediated phonon dynamics in TaS2 and WSe2

PubMed Central

Cremons, Daniel R.; Plemmons, Dayne A.; Flannigan, David J.

2017-01-01

We report correlative crystallographic and morphological studies of defect-dependent phonon dynamics in single flakes of 1T-TaS2 and 2H-WSe2 using selected-area diffraction and bright-field imaging in an ultrafast electron microscope. In both materials, we observe in-plane speed-of-sound acoustic-phonon wave trains, the dynamics of which (i.e., emergence, propagation, and interference) are strongly dependent upon discrete interfacial features (e.g., vacuum/crystal and crystal/crystal interfaces). In TaS2, we observe cross-propagating in-plane acoustic-phonon wave trains of differing frequencies that undergo coherent interference approximately 200 ps after initial emergence from distinct interfacial regions. With ultrafast bright-field imaging, the properties of the interfering wave trains are observed to correspond to the beat frequency of the individual oscillations, while intensity oscillations of Bragg spots generated from selected areas within the region of interest match well with the real-space dynamics. In WSe2, distinct acoustic-phonon dynamics are observed emanating and propagating away from structurally dissimilar morphological discontinuities (vacuum/crystal interface and crystal terrace), and results of ultrafast selected-area diffraction reveal thickness-dependent phonon frequencies. The overall observed dynamics are well-described using finite element analysis and time-dependent linear-elastic continuum mechanics. PMID:28503630

Forward Genetic Dissection of Biofilm Development by Fusobacterium nucleatum: Novel Functions of Cell Division Proteins FtsX and EnvC.

PubMed

Wu, Chenggang; Al Mamun, Abu Amar Mohamed; Luong, Truc Thanh; Hu, Bo; Gu, Jianhua; Lee, Ju Huck; D'Amore, Melissa; Das, Asis; Ton-That, Hung

2018-04-24

Fusobacterium nucleatum is a key member of the human oral biofilm. It is also implicated in preterm birth and colorectal cancer. To facilitate basic studies of fusobacterial virulence, we describe here a versatile transposon mutagenesis procedure and a pilot screen for mutants defective in biofilm formation. Out of 10 independent biofilm-defective mutants isolated, the affected genes included the homologs of the Escherichia coli cell division proteins FtsX and EnvC, the electron transport protein RnfA, and four proteins with unknown functions. Next, a facile new gene deletion method demonstrated that nonpolar, in-frame deletion of ftsX or envC produces viable bacteria that are highly filamentous due to defective cell division. Transmission electron and cryo-electron microscopy revealed that the Δ ftsX and Δ envC mutant cells remain joined with apparent constriction, and scanning electron microscopy (EM) uncovered a smooth cell surface without the microfolds present in wild-type cells. FtsX and EnvC proteins interact with each other as well as a common set of interacting partners, many with unknown function. Last, biofilm development is altered when cell division is blocked by MinC overproduction; however, unlike the phenotypes of Δ ftsX and Δ envC mutants, a weakly adherent biofilm is formed, and the wild-type rugged cell surface is maintained. Therefore, FtsX and EnvC may perform novel functions in Fusobacterium cell biology. This is the first report of an unbiased approach to uncover genetic determinants of fusobacterial biofilm development. It points to an intriguing link among cytokinesis, cell surface dynamics, and biofilm formation, whose molecular underpinnings remain to be elucidated. IMPORTANCE Little is known about the virulence mechanisms and associated factors in F. nucleatum , due mainly to the lack of convenient genetic tools for this organism. We employed two efficient genetic strategies to identify F. nucleatum biofilm-defective mutants, revealing FtsX and EnvC among seven biofilm-associated factors. Electron microscopy established cell division defects of the Δ ftsX and Δ envC mutants, accompanied with a smooth cell surface, unlike the microfold, rugged appearance of wild-type bacteria. Proteomic studies demonstrated that FtsX and EnvC interact with each other as well as a set of common and unique interacting proteins, many with unknown functions. Importantly, blocking cell division by MinC overproduction led to formation of a weakly adherent biofilm, without alteration of the wild-type cell surface. Thus, this work links cell division and surface dynamics to biofilm development and lays a foundation for future genetic and biochemical investigations of basic cellular processes in this clinically significant pathogen. Copyright © 2018 Wu et al.

21 CFR 1305.25 - Unaccepted and defective electronic orders.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 9 2010-04-01 2010-04-01 false Unaccepted and defective electronic orders. 1305... SCHEDULE I AND II CONTROLLED SUBSTANCES Electronic Orders § 1305.25 Unaccepted and defective electronic orders. (a) No electronic order may be filled if: (1) The required data fields have not been completed...

21 CFR 1305.25 - Unaccepted and defective electronic orders.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 9 2014-04-01 2014-04-01 false Unaccepted and defective electronic orders. 1305... SCHEDULE I AND II CONTROLLED SUBSTANCES Electronic Orders § 1305.25 Unaccepted and defective electronic orders. (a) No electronic order may be filled if: (1) The required data fields have not been completed...

Effect of an Interfacial Layer on Electron Tunneling through Atomically Thin Al2O3 Tunnel Barriers.

PubMed

Wilt, Jamie; Sakidja, Ridwan; Goul, Ryan; Wu, Judy Z

2017-10-25

Electron tunneling through high-quality, atomically thin dielectric films can provide a critical enabling technology for future microelectronics, bringing enhanced quantum coherent transport, fast speed, small size, and high energy efficiency. A fundamental challenge is in controlling the interface between the dielectric and device electrodes. An interfacial layer (IL) will contain defects and introduce defects in the dielectric film grown atop, preventing electron tunneling through the formation of shorts. In this work, we present the first systematic investigation of the IL in Al 2 O 3 dielectric films of 1-6 Å's in thickness on an Al electrode. We integrated several advanced approaches: molecular dynamics to simulate IL formation, in situ high vacuum sputtering atomic layer deposition (ALD) to synthesize Al 2 O 3 on Al films, and in situ ultrahigh vacuum scanning tunneling spectroscopy to probe the electron tunneling through the Al 2 O 3 . The IL had a profound effect on electron tunneling. We observed a reduced tunnel barrier height and soft-type dielectric breakdown which indicate that defects are present in both the IL and in the Al 2 O 3 . The IL forms primarily due to exposure of the Al to trace O 2 and/or H 2 O during the pre-ALD heating step of fabrication. As the IL was systematically reduced, by controlling the pre-ALD sample heating, we observed an increase of the ALD Al 2 O 3 barrier height from 0.9 to 1.5 eV along with a transition from soft to hard dielectric breakdown. This work represents a key step toward the realization of high-quality, atomically thin dielectrics with electron tunneling for the next generation of microelectronics.

Lattice distortion and electron charge redistribution induced by defects in graphene

DOE PAGES

Zhang, Wei; Lu, Wen -Cai; Zhang, Hong -Xing; ...

2016-09-14

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. Lastly, we also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.

Electronic Properties of Carbon Nanotubes and Junctions

NASA Technical Reports Server (NTRS)

Anantram, M. P.; Han, Jie; Yang, Liu; Govindan, T. R.; Jaffe, R.; Saini, Subhash (Technical Monitor)

1998-01-01

Metallic and semiconducting Single Wall Carbon Nanotubes (CNT) have recently been characterized using scanning tunneling microscopy (STM) and the manipulation of individual CNT has been demonstrated. These developments make the prospect of using CNT as molecular wires and possibly as electronic devices an even more interesting one. We have been modeling various electronic properties such as the density of states and the transmission coefficient of CNT wires and junctions. These studies involve first calculating the stability of junctions using molecular dynamics simulations and then calculating the electronic properties using a pi-electron tight binding Hamiltonian. We have developed the expertise to calculate the electronic properties of both finite-sized CNT and CNT systems with semi-infinite boundary conditions. In this poster, we will present an overview of some of our results. The electronic application of CNT that is most promising at this time is their use as molecular wires. The conductance can however be greatly reduced because of reflection due to defects and contacts. We have modeled the transmission through CNT in the presence of two types of defects: weak uniform disorder and strong isolated scatterers. We find that the conductance is affected in significantly different manners due to these defects Junctions of CNT have also been imaged using STM. This makes it essential to derive rules for the formation of junctions between tubes of different chirality, study their relative energies and electronic properties. We have generalized the rules for connecting two different CNT and have calculated the transmission and density of states through CNT junctions. Metallic and semiconducting CNT can be joined to form a stable junction and their current versus voltage characteristics are asymmetric. CNT are deformed by the application of external forces including interactions with a substrate or other CNT. In many experiments, these deformation are expected to occur naturally. We will present some preliminary results of our calculations of the modification of CNT electronic properties as a result of deformations.

21 CFR 1003.2 - Defect in an electronic product.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Defect in an electronic product. 1003.2 Section... electronic product. For the purpose of this part, an electronic product shall be considered to have a defect which relates to the safety of use by reason of the emission of electronic product radiation if: (a) It...

21 CFR 1003.2 - Defect in an electronic product.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Defect in an electronic product. 1003.2 Section... electronic product. For the purpose of this part, an electronic product shall be considered to have a defect which relates to the safety of use by reason of the emission of electronic product radiation if: (a) It...

21 CFR 1003.2 - Defect in an electronic product.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Defect in an electronic product. 1003.2 Section... electronic product. For the purpose of this part, an electronic product shall be considered to have a defect which relates to the safety of use by reason of the emission of electronic product radiation if: (a) It...

Elucidating ultrafast electron dynamics at surfaces using extreme ultraviolet (XUV) reflection-absorption spectroscopy.

PubMed

Biswas, Somnath; Husek, Jakub; Baker, L Robert

2018-04-24

Here we review the recent development of extreme ultraviolet reflection-absorption (XUV-RA) spectroscopy. This method combines the benefits of X-ray absorption spectroscopy, such as element, oxidation, and spin state specificity, with surface sensitivity and ultrafast time resolution, having a probe depth of only a few nm and an instrument response less than 100 fs. Using this technique we investigated the ultrafast electron dynamics at a hematite (α-Fe2O3) surface. Surface electron trapping and small polaron formation both occur in 660 fs following photoexcitation. These kinetics are independent of surface morphology indicating that electron trapping is not mediated by defects. Instead, small polaron formation is proposed as the likely driving force for surface electron trapping. We also show that in Fe2O3, Co3O4, and NiO, band gap excitation promotes electron transfer from O 2p valence band states to metal 3d conduction band states. In addition to detecting the photoexcited electron at the metal M2,3-edge, the valence band hole is directly observed as transient signal at the O L1-edge. The size of the resulting charge transfer exciton is on the order of a single metal-oxygen bond length. Spectral shifts at the O L1-edge correlate with metal-oxygen bond covalency, confirming the relationship between valence band hybridization and the overpotential for water oxidation. These examples demonstrate the unique ability to measure ultrafast electron dynamics with element and chemical state resolution using XUV-RA spectroscopy. Accordingly, this method is poised to play an important role to reveal chemical details of previously unseen surface electron dynamics.

Excited State Dynamics in Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Miyamoto, Yoshiyuki

2004-03-01

Carbon nanotube, one of the most promising materials for nano-technology, still suffers from its imperfection in crystalline structure that will make performance of nanotube behind theoretical limit. From the first-principles simulations, I propose efficient methods to overcome the imperfection. I show that photo-induced ion dynamics can (1) identify defects in nanotubes, (2) stabilize defected nanotubes, and (3) purify contaminated nanotubes. All of these methods can be alternative to conventional heat treatments and will be important techniques for realizing nanotube-devices. Ion dynamics under electronic excitation has been simulated with use of the computer code FPSEID (First-Principles Simulation tool for Electron Ion Dynamics) [1], which combines the time-dependent density functional method [2] to classical molecular dynamics. This very challenging approach is time-consuming but can automatically treat the level alternation of differently occupied states, and can observe initiation of non-adiabatic decay of excitation. The time-dependent Kohn-Sham equation has been solved by using the Suzuki-Trotter split operator method [3], which is a numerically stable method being suitable for plane wave basis, non-local pseudopotentials, and parallel computing. This work has been done in collaboration with Prof. Angel Rubio, Prof. David Tomanek, Dr. Savas Berber and Mina Yoon. Most of present calculations have been done by using the SX5 Vector-Parallel system in the NEC Fuchu-plant, and the Earth Simulator in Yokohama Japan. [1] O. Sugino and Y. Miyamoto, Phys. Rev. B59, 2579 (1999); ibid, B66 089901(E) (2001) [2] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). [3] M. Suzuki, J. Phys. Soc. Jpn. 61, L3015 (1992).

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

NASA Astrophysics Data System (ADS)

Lewis, D. K.; Matsubara, M.; Bellotti, E.; Sharifzadeh, S.

2017-12-01

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2-0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation.

PubMed

Jiang, Ming; Xiao, Haiyan; Peng, Shuming; Yang, Guixia; Liu, Zijiang; Qiao, Liang; Zu, Xiaotao

2018-05-02

In this study, the low-energy radiation responses of Si, Ge, and Si/Ge superlattice are investigated by an ab initio molecular dynamics method and the origins of their different radiation behaviors are explored. It is found that the radiation resistance of the Ge atoms that are around the interface of Si/Ge superlattice is comparable to bulk Ge, whereas the Si atoms around the interface are more difficult to be displaced than the bulk Si, showing enhanced radiation tolerance as compared with the bulk Si. The mechanisms for defect generation in the bulk and superlattice structures show somewhat different character, and the associated defects in the superlattice are more complex. Defect formation and migration calculations show that in the superlattice structure, the point defects are more difficult to form and the vacancies are less mobile. The enhanced radiation tolerance of the Si/Ge superlattice will benefit for its applications as electronic and optoelectronic devices under radiation environment.

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation

NASA Astrophysics Data System (ADS)

Jiang, Ming; Xiao, Haiyan; Peng, Shuming; Yang, Guixia; Liu, Zijiang; Qiao, Liang; Zu, Xiaotao

2018-05-01

In this study, the low-energy radiation responses of Si, Ge, and Si/Ge superlattice are investigated by an ab initio molecular dynamics method and the origins of their different radiation behaviors are explored. It is found that the radiation resistance of the Ge atoms that are around the interface of Si/Ge superlattice is comparable to bulk Ge, whereas the Si atoms around the interface are more difficult to be displaced than the bulk Si, showing enhanced radiation tolerance as compared with the bulk Si. The mechanisms for defect generation in the bulk and superlattice structures show somewhat different character, and the associated defects in the superlattice are more complex. Defect formation and migration calculations show that in the superlattice structure, the point defects are more difficult to form and the vacancies are less mobile. The enhanced radiation tolerance of the Si/Ge superlattice will benefit for its applications as electronic and optoelectronic devices under radiation environment.

Role of the dielectric for the charging dynamics of the dielectric/barrier interface in AlGaN/GaN based metal-insulator-semiconductor structures under forward gate bias stress

NASA Astrophysics Data System (ADS)

Lagger, P.; Steinschifter, P.; Reiner, M.; Stadtmüller, M.; Denifl, G.; Naumann, A.; Müller, J.; Wilde, L.; Sundqvist, J.; Pogany, D.; Ostermaier, C.

2014-07-01

The high density of defect states at the dielectric/III-N interface in GaN based metal-insulator-semiconductor structures causes tremendous threshold voltage drifts, ΔVth, under forward gate bias conditions. A comprehensive study on different dielectric materials, as well as varying dielectric thickness tD and barrier thickness tB, is performed using capacitance-voltage analysis. It is revealed that the density of trapped electrons, ΔNit, scales with the dielectric capacitance under spill-over conditions, i.e., the accumulation of a second electron channel at the dielectric/AlGaN barrier interface. Hence, the density of trapped electrons is defined by the charging of the dielectric capacitance. The scaling behavior of ΔNit is explained universally by the density of accumulated electrons at the dielectric/III-N interface under spill-over conditions. We conclude that the overall density of interface defects is higher than what can be electrically measured, due to limits set by dielectric breakdown. These findings have a significant impact on the correct interpretation of threshold voltage drift data and are of relevance for the development of normally off and normally on III-N/GaN high electron mobility transistors with gate insulation.

Structure and Dynamics of Domains in Ferroelectric Nanostructures. In-situ TEM Studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Xiaoqing

2015-06-30

The goal of this project was to explore the structure and dynamic behaviors of ferroelectric domains in ferroelectric thin films and nanostructures by advanced transmission electron microscopy (TEM) techniques in close collaboration with phase field modeling. The experimental techniques used include aberration-corrected sub-Å resolution TEM and in-situ TEM using a novel scanning tunneling microscopy (STM) - TEM holder that allows the direct observation of nucleation and dynamic evolution of ferroelectric domains under applied electric field. Specifically, this project was aimed to (1) to study the roles of static electrical boundary conditions and electrical charge in controlling the equilibrium domain structuresmore » of BiFeO 3 thin films with controlled substrate constraints, (2) to explore the fundamental mechanisms of ferroelectric domain nucleation, growth, and switching under an applied electric field in both uniform thin films and nanostructures, and to understand the roles of crystal defects such as dislocations and interfaces in these processes, (3) to understand the physics of ferroelectric domain walls and the influence of defects on the electrical switching of ferroelectric domains.« less

The fine structure of electron irradiation induced EL2-like defects in n-GaAs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tunhuma, S. M.; Auret, F. D.; Legodi, M. J.

2016-04-14

Defects induced by electron irradiation in n-GaAs have been studied using deep level transient spectroscopy (DLTS) and Laplace DLTS (L-DLTS). The E{sub 0.83} (EL2) is the only defect observed prior to irradiation. Ru/n-GaAs Schottky diodes were irradiated with high energy electrons from a Sr-90 radionuclide up to a fluence of 2.45 × 10{sup 13} cm{sup −2}. The prominent electron irradiation induced defects, E{sub 0.04}, E{sub 0.14}, E{sub 0.38}, and E{sub 0.63}, were observed together with the metastable E{sub 0.17}. Using L-DLTS, we observed the fine structure of a broad base EL2-like defect peak. This was found to be made up of the E{submore » 0.75}, E{sub 0.83}, and E{sub 0.85} defects. Our study reveals that high energy electron irradiation increases the concentration of the E{sub 0.83} defect and introduces a family of defects with electronic properties similar to those of the EL2.« less

Nonlinear space charge dynamics in mixed ionic-electronic conductors: Resistive switching and ferroelectric-like hysteresis of electromechanical response

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morozovska, Anna N.; Morozovsky, Nicholas V.; Eliseev, Eugene A.

We performed self-consistent modelling of nonlinear electrotransport and electromechanical response of thin films of mixed ionic-electronic conductors (MIEC) allowing for steric effects of mobile charged defects (ions, protons, or vacancies), electron degeneration, and Vegard stresses. We establish correlations between the features of the nonlinear space-charge dynamics, current-voltage, and bending-voltage curves for different types of the film electrodes. A pronounced ferroelectric-like hysteresis of the bending-voltage loops and current maxima on the double hysteresis current-voltage loops appear for the electron-transport electrodes. The double hysteresis loop with pronounced humps indicates a memristor-type resistive switching. The switching occurs due to the strong nonlinear couplingmore » between the electronic and ionic subsystems. A sharp meta-stable maximum of the electron density appears near one open electrode and moves to another one during the periodic change of applied voltage. Our results can explain the nonlinear nature and correlation of electrical and mechanical memory effects in thin MIEC films. The analytical expression proving that the electrically induced bending of MIEC films can be detected by interferometric methods is derived.« less

Excess electrons in reduced rutile and anatase TiO2

NASA Astrophysics Data System (ADS)

Yin, Wen-Jin; Wen, Bo; Zhou, Chuanyao; Selloni, Annabella; Liu, Li-Min

2018-05-01

As a prototypical photocatalyst, TiO2 is a material of scientific and technological interest. In photocatalysis and other applications, TiO2 is often reduced, behaving as an n-type semiconductor with unique physico-chemical properties. In this review, we summarize recent advances in the understanding of the fundamental properties and applications of excess electrons in reduced, undoped TiO2. We discuss the characteristics of excess electrons in the bulk and at the surface of rutile and anatase TiO2 focusing on their localization, spatial distribution, energy levels, and dynamical properties. We examine specific features of the electronic states for photoexcited TiO2, for intrinsic oxygen vacancy and Ti interstitial defects, and for surface hydroxyls. We discuss similarities and differences in the behaviors of excess electrons in the rutile and anatase phases. Finally, we consider the effect of excess electrons on the reactivity, focusing on the interaction between excess electrons and adsorbates.

Thermodynamic confinement and alpha-helix persistence length in poly(gamma-benzyl-L-glutamate)-b-poly(dimethyl siloxane)-b-poly(gamma-benzyl-L-glutamate) triblock copolymers.

PubMed

Papadopoulos, P; Floudas, G; Schnell, I; Lieberwirth, I; Nguyen, T Q; Klok, H-A

2006-02-01

The structure and the associated dynamics of a series of poly(gamma-benzyl-L-glutamate)-b-poly(dimethyl siloxane)-b-poly(gamma-benzyl-L-glutamate) (PBLG-b-PDMS-b-PBLG) triblock copolymers were investigated using small- and wide-angle X-ray scattering, NMR, transmission electron microscopy, and dielectric spectroscopy, respectively. The structural analysis revealed phase separation in the case of the longer blocks with defected alpha-helical segments embedded within the block copolymer nanodomains. The alpha-helical persistence length was found to depend on the degree of segregation; thermodynamic confinement and chain stretching results in the partial annihilation of helical defects.

Julius Edgar Lilienfeld Prize Talk: Quantum spintronics: abandoning perfection for new technologies

NASA Astrophysics Data System (ADS)

Awschalom, David D.

2015-03-01

There is a growing interest in exploiting the quantum properties of electronic and nuclear spins for the manipulation and storage of information in the solid state. Such schemes offer qualitatively new scientific and technological opportunities by leveraging elements of standard electronics to precisely control coherent interactions between electrons, nuclei, and electromagnetic fields. We provide an overview of the field, including a discussion of temporally- and spatially-resolved magneto-optical measurements designed for probing local moment dynamics in electrically and magnetically doped semiconductor nanostructures. These early studies provided a surprising proof-of-concept that quantum spin states can be created and controlled with high-speed optoelectronic techniques. However, as electronic structures approach the atomic scale, small amounts of disorder begin to have outsized negative effects. An intriguing solution to this conundrum is emerging from recent efforts to embrace semiconductor defects themselves as a route towards quantum machines. Individual defects in carbon-based materials possess an electronic spin state that can be employed as a solid state quantum bit at and above room temperature. Developments at the frontier of this field include gigahertz coherent control, nanofabricated spin arrays, nuclear spin quantum memories, and nanometer-scale sensing. We will describe advances towards quantum information processing driven by both physics and materials science to explore electronic, photonic, and magnetic control of spin. Work supported by the AFOSR, ARO, DARPA, NSF, and ONR.

Multi-level modeling of total ionizing dose in a-silicon dioxide: First principles to circuits

NASA Astrophysics Data System (ADS)

Nicklaw, Christopher J.

Oxygen vacancies have long been known to be the dominant intrinsic defect in amorphous SiO2. They exist, in concentrations dependent on processing conditions, as neutral defects in thermal oxides without usually causing any significant deleterious effects, with some spatial and energy distribution. During irradiation they can capture holes and become positively charged E '-centers, contributing to device degradation. Over the years, a considerable database has been amassed on the dynamics of E' -centers in bulk SiO2 films, and near the interface under different irradiation and annealing conditions. Theoretical calculations so far have revealed the basic properties of prototype oxygen vacancies, primarily as they behave in either a crystalline quartz environment, or in small clusters that serve as a substitute for a real amorphous structure. To date at least three categories of E'-centers, existing at or above room temperature, have been observed in SiO2. The unifying feature is an unpaired electron on a threefold coordinated silicon atom, having the form O3 ≡ Si·. Feigl et al. identified the E'1 -center in crystalline quartz as a trapped hole on an oxygen vacancy, which causes an asymmetrical relaxation, resulting in a paramagnetic center. The unpaired electron in the E'1 -center is localized on the three-fold coordinated Si atoms, while the hole is localized on the other Si atom. Results from an ab initio statistical simulation examination of the behaviors of oxygen vacancies, within amorphous structures, identify a new form of the E'-center, the E'g5 and help in the understanding of the underlying physical mechanisms involved in switched-bias annealing, and electron paramagnetic resonance (EPR) studies. The results also suggest a common border trap, induced by trapped holes in SiO2, is a hole trapped at an oxygen vacancy defect, which can be compensated by an electron, as originally proposed by Lelis and co-workers at Harry Diamond Laboratories. This dissertation provides new insights into the basic mechanisms of a-SiO2 defects, and provides a link between basic mechanisms and Electronic Design Automation (EDA) tools, providing an enhanced design flow for radiation-resistant electronics.

Synergy of elastic and inelastic energy loss on ion track formation in SrTiO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weber, William J.; Zarkadoula, Eva; Pakarinen, Olli H.

2015-01-12

While the interaction of energetic ions with solids is well known to result in inelastic energy loss to electrons and elastic energy loss to atomic nuclei in the solid, the coupled effects of these energy losses on defect production, nanostructure evolution and phase transformations in ionic and covalently bonded materials are complex and not well understood due to dependencies on electron-electron scattering processes, electron-phonon coupling, localized electronic excitations, diffusivity of charged defects, and solid-state radiolysis. Here we show that a colossal synergy occurs between inelastic energy loss and pre-existing atomic defects created by elastic energy loss in single crystal strontiummore » titanate (SrTiO 3), resulting in the formation of nanometer-sized amorphous tracks, but only in the narrow region with pre-existing defects. These defects locally decrease the electronic and atomic thermal conductivities and increase electron-phonon coupling, which locally increase the intensity of the thermal spike for each ion. This work identifies a major gap in understanding on the role of defects in electronic energy dissipation and electron-phonon coupling; it also provides insights for creating novel interfaces and nanostructures to functionalize thin film structures, including tunable electronic, ionic, magnetic and optical properties.« less

Study of point- and cluster-defects in radiation-damaged silicon

NASA Astrophysics Data System (ADS)

Donegani, Elena M.; Fretwurst, Eckhart; Garutti, Erika; Klanner, Robert; Lindstroem, Gunnar; Pintilie, Ioana; Radu, Roxana; Schwandt, Joern

2018-08-01

Non-ionising energy loss of radiation produces point defects and defect clusters in silicon, which result in a significant degradation of sensor performance. In this contribution results from TSC (Thermally Stimulated Current) defect spectroscopy for silicon pad diodes irradiated by electrons to fluences of a few 1014 cm-2 and energies between 3.5 and 27 MeV for isochronal annealing between 80 and 280∘C, are presented. A method based on SRH (Shockley-Read-Hall) statistics is introduced, which assumes that the ionisation energy of the defects in a cluster depends on the fraction of occupied traps. The difference of ionisation energy of an isolated point defect and a fully occupied cluster, ΔEa, is extracted from the TSC data. For the VOi (vacancy-oxygen interstitial) defect ΔEa = 0 is found, which confirms that it is a point defect, and validates the method for point defects. For clusters made of deep acceptors the ΔEa values for different defects are determined after annealing at 80∘C as a function of electron energy, and for the irradiation with 15 MeV electrons as a function of annealing temperature. For the irradiation with 3.5 MeV electrons the value ΔEa = 0 is found, whereas for the electron energies of 6-27 MeV ΔEa > 0. This agrees with the expected threshold of about 5 MeV for cluster formation by electrons. The ΔEa values determined as a function of annealing temperature show that the annealing rate is different for different defects. A naive diffusion model is used to estimate the temperature dependencies of the diffusion of the defects in the clusters.

Electron elevator: Excitations across the band gap via a dynamical gap state

DOE PAGES

Lim, Anthony; Foulkes, W. M. C.; Horsfield, A. P.; ...

2016-01-27

We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. Lastly, an analysis of the time dependence of the transition rates using coupled linear rate equations enables one of themore » excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.« less

Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

PubMed

Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A

2016-01-29

We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.

NO-sensing performance of vacancy defective monolayer MoS2 predicted by density function theory

NASA Astrophysics Data System (ADS)

Li, Feifei; Shi, Changmin

2018-03-01

Using density functional theory (DFT), we predict the NO-sensing performance of monolayer MoS2 (MoS2-MLs) with and without MoS3-vacancy/S-vacancy defects. Our theoretical results demonstrate that MoS3- and S-vacancy defective MoS2-MLs show stronger chemisorption and greater electron transfer effects than pure MoS2-MLs. The charge transfer analysis showed pure and defective MoS2-MLs all act as donors. Both MoS3-vacancy and S-vacancy defects induce dramatic changes of electronic properties of MoS2-MLs, which have direct relationship with gas sensing performance. In addition, S-vacancy defect leads to more electrons transfer to NO molecule than MoS3-vacancy defect. The H2O molecule urges more electrons transfer from MoS3- or S-vacancy defective MoS2-MLs to NO molecule. We believe that this calculation results will provide some information for future experiment.

Oscillations of kinks on dislocation lines in crystals and low-temperature transport anomalies as a ``passport'' of newly-induced defects

NASA Astrophysics Data System (ADS)

Mezhov-Deglin, L. P.; Mukhin, S. I.

2011-10-01

The possible interpretation of experimental data on low-temperature anomalies in weakly deformed metallic crystals prepared form ultra-pure lead, copper, and silver, as well as in crystals of 4He is discussed within the previously proposed theoretical picture of dislocations with dynamical kinks. In the case of pure metals the theoretical predictions give a general picture of interaction of conduction electrons in a sample with newly-introduced dislocations, containing dynamic kinks in the Peierls potential relief. In the field of random stresses appearing due to plastic deformation of a sample, kinks on the dislocation line form a set of one-dimensional oscillators in potential wells of different shapes. In the low temperature region at low enough density of defects pinning kinks the inelastic scattering of electrons on kinks should lead to deviations from the Wiedemann-Franz law. In particular, the inelastic scattering on kinks should result in a quadratic temperature dependence of the thermal conductivity in a metallic sample along preferential directions of dislocation axes. In the plane normal to the dislocation axis the elastic large-angle scattering of electrons is prevalent. The kink pinning by a point defect or by additional dislocations as well as the sample annealing leading to the disappearance of kinks should induce suppression of transport anomalies. Thus, the energy interval for the spectrum of kink oscillations restricted by characteristic amplitude of the Peierls relief is a "passport of deformation history" for each specific sample. For instance, in copper the temperature/energy region of the order of 1 K corresponds to it. It is also planned to discuss in the other publication applicability of mechanism of phonon scattering on mobile dislocation kinks and pinning of kinks by impurities in order to explain anomalies of phonon thermal conductivity of 4He crystals and deformed crystals of pure lead in a superconducting state.

Special purpose modes in photonic band gap fibers

DOEpatents

Spencer, James; Noble, Robert; Campbell, Sara

2013-04-02

Photonic band gap fibers are described having one or more defects suitable for the acceleration of electrons or other charged particles. Methods and devices are described for exciting special purpose modes in the defects including laser coupling schemes as well as various fiber designs and components for facilitating excitation of desired modes. Results are also presented showing effects on modes due to modes in other defects within the fiber and due to the proximity of defects to the fiber edge. Techniques and devices are described for controlling electrons within the defect(s). Various applications for electrons or other energetic charged particles produced by such photonic band gap fibers are also described.

Excitons in Single-Walled Carbon Nanotubes and Their Dynamics

NASA Astrophysics Data System (ADS)

Amori, Amanda R.; Hou, Zhentao; Krauss, Todd D.

2018-04-01

Understanding exciton dynamics in single-walled carbon nanotubes (SWCNTs) is essential to unlocking the many potential applications of these materials. This review summarizes recent progress in understanding exciton photophysics and, in particular, exciton dynamics in SWCNTs. We outline the basic physical and electronic properties of SWCNTs, as well as bright and dark transitions within the framework of a strongly bound one-dimensional excitonic model. We discuss the many facets of ultrafast carrier dynamics in SWCNTs, including both single-exciton states (bright and dark) and multiple-exciton states. Photophysical properties that directly relate to excitons and their dynamics, including exciton diffusion lengths, chemical and structural defects, environmental effects, and photoluminescence photon statistics as observed through photon antibunching measurements, are also discussed. Finally, we identify a few key areas for advancing further research in the field of SWCNT excitons and photonics.

Effect of friction on oxidative graphite intercalation and high-quality graphene formation.

PubMed

Seiler, Steffen; Halbig, Christian E; Grote, Fabian; Rietsch, Philipp; Börrnert, Felix; Kaiser, Ute; Meyer, Bernd; Eigler, Siegfried

2018-02-26

Oxidative wet-chemical delamination of graphene from graphite is expected to become a scalable production method. However, the formation process of the intermediate stage-1 graphite sulfate by sulfuric acid intercalation and its subsequent oxidation are poorly understood and lattice defect formation must be avoided. Here, we demonstrate film formation of micrometer-sized graphene flakes with lattice defects down to 0.02% and visualize the carbon lattice by transmission electron microscopy at atomic resolution. Interestingly, we find that only well-ordered, highly crystalline graphite delaminates into oxo-functionalized graphene, whereas other graphite grades do not form a proper stage-1 intercalate and revert back to graphite upon hydrolysis. Ab initio molecular dynamics simulations show that ideal stacking and electronic oxidation of the graphite layers significantly reduce the friction of the moving sulfuric acid molecules, thereby facilitating intercalation. Furthermore, the evaluation of the stability of oxo-species in graphite sulfate supports an oxidation mechanism that obviates intercalation of the oxidant.

Stress-induced reversible and irreversible ferroelectric domain switching

NASA Astrophysics Data System (ADS)

Chen, Zibin; Huang, Qianwei; Wang, Feifei; Ringer, Simon P.; Luo, Haosu; Liao, Xiaozhou

2018-04-01

Ferroelectric materials have been extensively explored for applications in electronic devices because of their ferroelectric/ferroelastic domain switching behaviour under electric bias or mechanical stress. Recent findings on applying mechanical loading to manipulate reversible logical signals in non-volatile ferroelectric memory devices make ferroelectric materials more attractive to scientists and engineers. However, the dynamical microscopic structural behaviour of ferroelectric domains under stress is not well understood, which limits the applications of ferroelectric/ferroelastic switching in memory devices. Here, the kinetics of reversible and irreversible ferroelectric domain switching induced by mechanical stress in relaxor-based ferroelectrics was explored. In-situ transmission electron microscopy investigation revealed that 90° ferroelastic and 180° ferroelectric domain switching can be induced by low and high mechanical stresses. The nucleation and growth of nanoscale domains overwhelm the defect-induced pinning effect on the stable micro-domain walls. This study provides deep insights for exploring the mechanical kinetics for ferroelectric/ferroelastic domains and a clear pathway to overcome the domain pinning effect of defects in ferroelectrics.

Final project report for NEET pulsed ion beam project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kucheyev, S. O.

The major goal of this project was to develop and demonstrate a novel experimental approach to access the dynamic regime of radiation damage formation in nuclear materials. In particular, the project exploited a pulsed-ion-beam method in order to gain insight into defect interaction dynamics by measuring effective defect interaction time constants and defect diffusion lengths. This project had the following four major objectives: (i) the demonstration of the pulsed ion beam method for a prototypical nuclear ceramic material, SiC; (ii) the evaluation of the robustness of the pulsed beam method from studies of defect generation rate effects; (iii) the measurementmore » of the temperature dependence of defect dynamics and thermally activated defect-interaction processes by pulsed ion beam techniques; and (iv) the demonstration of alternative characterization techniques to study defect dynamics. As we describe below, all these objectives have been met.« less

Silicon displacement threshold energy determined by electron paramagnetic resonance and positron annihilation spectroscopy in cubic and hexagonal polytypes of silicon carbide

NASA Astrophysics Data System (ADS)

Kerbiriou, X.; Barthe, M.-F.; Esnouf, S.; Desgardin, P.; Blondiaux, G.; Petite, G.

2007-05-01

Both for electronic and nuclear applications, it is of major interest to understand the properties of point defects into silicon carbide (SiC). Low energy electron irradiations are supposed to create primary defects into materials. SiC single crystals have been irradiated with electrons at two beam energies in order to investigate the silicon displacement threshold energy into SiC. This paper presents the characterization of the electron irradiation-induced point defects into both polytypes hexagonal (6H) and cubic (3C) SiC single crystals by using both positron annihilation spectroscopy (PAS) and electron paramagnetic resonance (EPR). The nature and the concentration of the generated point defects depend on the energy of the electron beam and the polytype. After an electron irradiation at an energy of 800 keV vSi mono-vacancies and vSi-vC di-vacancies are detected in both 3C and 6H-SiC polytypes. On the contrary, the nature of point defects detected after an electron irradiation at 190 keV strongly depends on the polytype. Into 6H-SiC crystals, silicon Frenkel pairs vSi-Si are detected whereas only carbon vacancy related defects are detected into 3C-SiC crystals. The difference observed in the distribution of defects detected into the two polytypes can be explained by the different values of the silicon displacement threshold energies for 3C and 6H-SiC. By comparing the calculated theoretical numbers of displaced atoms with the defects numbers measured using EPR, the silicon displacement threshold energy has been estimated to be slightly lower than 20 eV in the 6H polytype and close to 25 eV in the 3C polytype.

Oxidation of InP nanowires: a first principles molecular dynamics study.

PubMed

Berwanger, Mailing; Schoenhalz, Aline L; Dos Santos, Cláudia L; Piquini, Paulo

2016-11-16

InP nanowires are candidates for optoelectronic applications, and as protective capping layers of III-V core-shell nanowires. Their surfaces are oxidized under ambient conditions which affects the nanowire physical properties. The majority of theoretical studies of InP nanowires, however, do not take into account the oxide layer at their surfaces. In this work we use first principles molecular dynamics electronic structure calculations to study the first steps in the oxidation process of a non-saturated InP nanowire surface as well as the properties of an already oxidized surface of an InP nanowire. Our calculations show that the O 2 molecules dissociate through several mechanisms, resulting in incorporation of O atoms into the surface layers. The results confirm the experimental observation that the oxidized layers become amorphous but the non-oxidized core layers remain crystalline. Oxygen related bonds at the oxidized layers introduce defective levels at the band gap region, with greater contributions from defects involving In-O and P-O bonds.

Measuring radiation damage dynamics by pulsed ion beam irradiation: 2016 project annual report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kucheyev, Sergei O.

2017-01-04

The major goal of this project is to develop and demonstrate a novel experimental approach to access the dynamic regime of radiation damage formation in nuclear materials. In particular, the project exploits a pulsed-ion-beam method in order to gain insight into defect interaction dynamics by measuring effective defect interaction time constants and defect diffusion lengths. For Year 3, this project had the following two major milestones: (i) the demonstration of the measurement of thermally activated defect-interaction processes by pulsed ion beam techniques and (ii) the demonstration of alternative characterization techniques to study defect dynamics. As we describe below, both ofmore » these milestones have been met.« less

Exciton Relaxation and Electron Transfer Dynamics of Semiconductor Quantum Dots

NASA Astrophysics Data System (ADS)

Liu, Cunming

Quantum dots (QDs), also referred to as colloidal semiconductor nanocrystals, exhibit unique electronic and optical properties arising from their three-dimensional confinement and strongly enhanced coulomb interactions. Developing a detailed understanding of the exciton relaxation dynamics within QDs is important not only for sake of exploring the fundamental physics of quantum confinement processes, but also for their applications. Ultrafast transient absorption (TA) spectroscopy, as a powerful tool to explore the relaxation dynamics of excitons, was employed to characterize the hot single/multiexciton relaxation dynamics at the first four exciton states of CdSe/CdZnS QDs. We observed for the first time that the hot hole can relax through two possible pathways: Intraband multiple phonon coupling and intrinsic defect trapping, with a lifetime of ˜7 ps. Additionally, an ultra-short component of ˜ 8 ps, directly associated with the Auger recombination of highly energetic exciton states, was discovered. After exploring the exciton relaxation inside QDs, ultrafast TA spectroscopy was further applied to study the electron transferring outside from QDs. By using a brand-new photocatalytic system consisting of CdSe QDs and Ni-dihydrolipoic acid (Ni-DHLA) catalyst, which has represented a robust photocatalysis of H2 from water, the photoinduced electron transfer (ET) dynamics between QD and the catalyst, one of most important steps during H2 generation, was studied. We found smaller bare CdSe QDs exhibit a better ET performance and CdS shelling on the bare QDs leads to worsen the ET. The calculations of effective mass approximation (EMA) and Marcus theory show the ET process is mainly dominated by driving force, electronic coupling strength and reorganization energy between QD and the catalyst.

Evaluation of various boluses in dose distribution for electron therapy of the chest wall with an inward defect

PubMed Central

Mahdavi, Hoda; Jabbari, Keyvan; Roayaei, Mahnaz

2016-01-01

Delivering radiotherapy to the postmastectomy chest wall can be achieved using matched electron fields. Surgical defects of the chest wall change the dose distribution of electrons. In this study, the improvement of dose homogeneity using simple, nonconformal techniques of thermoplastic bolus application on a defect is evaluated. The proposed phantom design improves the capability of film dosimetry for obtaining dose profiles of a patient's anatomical condition. A modeled electron field of a patient with a postmastectomy inward surgical defect was planned. High energy electrons were delivered to the phantom in various settings, including no bolus, a bolus that filled the inward defect (PB0), a uniform thickness bolus of 5 mm (PB1), and two 5 mm boluses (PB2). A reduction of mean doses at the base of the defect was observed by any bolus application. PB0 increased the dose at central parts of the defect, reduced hot areas at the base of steep edges, and reduced dose to the lung and heart. Thermoplastic boluses that compensate a defect (PB0) increased the homogeneity of dose in a fixed depth from the surface; adversely, PB2 increased the dose heterogeneity. This study shows that it is practical to investigate dose homogeneity profiles inside a target volume for various techniques of electron therapy. PMID:27051169

Carbon Nanotube Based Molecular Electronics

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Saini, Subhash; Menon, Madhu

1998-01-01

Carbon nanotubes and the nanotube heterojunctions have recently emerged as excellent candidates for nanoscale molecular electronic device components. Experimental measurements on the conductivity, rectifying behavior and conductivity-chirality correlation have also been made. While quasi-one dimensional simple heterojunctions between nanotubes with different electronic behavior can be generated by introduction of a pair of heptagon-pentagon defects in an otherwise all hexagon graphene sheet. Other complex 3- and 4-point junctions may require other mechanisms. Structural stability as well as local electronic density of states of various nanotube junctions are investigated using a generalized tight-binding molecular dynamics (GDBMD) scheme that incorporates non-orthogonality of the orbitals. The junctions investigated include straight and small angle heterojunctions of various chiralities and diameters; as well as more complex 'T' and 'Y' junctions which do not always obey the usual pentagon-heptagon pair rule. The study of local density of states (LDOS) reveal many interesting features, most prominent among them being the defect-induced states in the gap. The proposed three and four pointjunctions are one of the smallest possible tunnel junctions made entirely of carbon atoms. Furthermore the electronic behavior of the nanotube based device components can be taylored by doping with group III-V elements such as B and N, and BN nanotubes as a wide band gap semiconductor has also been realized in experiments. Structural properties of heteroatomic nanotubes comprising C, B and N will be discussed.

Methodology trends on gamma and electron radiation damage simulation studies in solids under high fluency irradiation environments

NASA Astrophysics Data System (ADS)

Cruz Inclán, Carlos M.; González Lazo, Eduardo; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

The present work deals with the numerical simulation of gamma and electron radiation damage processes under high brightness and radiation particle fluency on regard to two new radiation induced atom displacement processes, which concern with both, the Monte Carlo Method based numerical simulation of the occurrence of atom displacement process as a result of gamma and electron interactions and transport in a solid matrix and the atom displacement threshold energies calculated by Molecular Dynamic methodologies. The two new radiation damage processes here considered in the framework of high brightness and particle fluency irradiation conditions are: 1) The radiation induced atom displacement processes due to a single primary knockout atom excitation in a defective target crystal matrix increasing its defect concentrations (vacancies, interstitials and Frenkel pairs) as a result of a severe and progressive material radiation damage and 2) The occurrence of atom displacements related to multiple primary knockout atom excitations for the same or different atomic species in an perfect target crystal matrix due to subsequent electron elastic atomic scattering in the same atomic neighborhood during a crystal lattice relaxation time. In the present work a review numeral simulation attempts of these two new radiation damage processes are presented, starting from the former developed algorithms and codes for Monte Carlo simulation of atom displacements induced by electron and gamma in

Structural evolution dynamics in fusion of sumanenes and corannulenes: defects formation and self-healing mechanism

NASA Astrophysics Data System (ADS)

Sorkin, Anastassia; Su, Haibin

2018-06-01

The fusion processes of structures consisting of various combinations between sumanene and corannulene, leading to the formation of graphene nanoribbons (GNRs) under heating are simulated by density-functional-based tight-binding molecular dynamics. Distinct stages are unraveled in the course of GNR formation. Firstly, the carbon fragments coalescence into highly strained framework. Secondly, structural reconstruction invokes breaking most strained bonds to form a GNR structure containing numerous defects. Lastly, defects are remedied by the delicate ‘edge-facilitated self-healing’ process through two synergized edge-related effects: elevated mobility of defects and promoted structure reconstructions owing to the remarkable dynamics associated with edges. Importantly, detailed dynamics in the course of forming GNRs with defects and grain boundaries simulated in this work is valuable to provide better understanding at the atomistic scale of defect formation as well as self-healing in the context of the sp2 carbon network. In particular, edges play important roles in not only generating Stone–Wales (SW), 5-8-5 types of defects, 8-5-5-8 and pentagon–heptagon grain boundaries. In addition, our simulations predict the existence of one novel defect, coined as the Inverse SW defect, which is to be confirmed in future experimental studies. This study of dynamic structural evolution reveals that edges are prone to intrinsic and extrinsic modifications such as atomic-scale defects, structural distortions and inhomogeneity.

Colloidal thallium halide nanocrystals with reasonable luminescence, carrier mobility and diffusion length.

PubMed

Mir, Wasim J; Warankar, Avinash; Acharya, Ashutosh; Das, Shyamashis; Mandal, Pankaj; Nag, Angshuman

2017-06-01

Colloidal lead halide based perovskite nanocrystals (NCs) have been recently established as an interesting class of defect-tolerant NCs with potential for superior optoelectronic applications. The electronic band structure of thallium halides (TlX, where X = Br and I) show a strong resemblance to lead halide perovskites, where both Pb 2+ and Tl + exhibit a 6s 2 inert pair of electrons and strong spin-orbit coupling. Although the crystal structure of TlX is not perovskite, the similarities of its electronic structure with lead halide perovskites motivated us to prepare colloidal TlX NCs. These TlX NCs exhibit a wide bandgap (>2.5 eV or <500 nm) and the potential to exhibit a reduced density of deep defect states. Optical pump terahertz (THz) probe spectroscopy with excitation fluence in the range of 0.85-5.86 × 10 13 photons per cm 2 on NC films shows that the TlBr NCs possess high effective carrier mobility (∼220 to 329 cm 2 V -1 s -1 ), long diffusion length (∼0.77 to 0.98 μm), and reasonably high photoluminescence efficiency (∼10%). This combination of properties is remarkable compared to other wide-bandgap (>2.5 eV) semiconductor NCs, which suggests a reduction in the deep-defect states in the TlX NCs. Furthermore, the ultrafast carrier dynamics and temperature-dependent reversible structural phase transition together with its influence on the optical properties of the TlX NCs are studied.

Laser beam welding quality monitoring system based in high-speed (10 kHz) uncooled MWIR imaging sensors

NASA Astrophysics Data System (ADS)

Linares, Rodrigo; Vergara, German; Gutiérrez, Raúl; Fernández, Carlos; Villamayor, Víctor; Gómez, Luis; González-Camino, Maria; Baldasano, Arturo; Castro, G.; Arias, R.; Lapido, Y.; Rodríguez, J.; Romero, Pablo

2015-05-01

The combination of flexibility, productivity, precision and zero-defect manufacturing in future laser-based equipment are a major challenge that faces this enabling technology. New sensors for online monitoring and real-time control of laserbased processes are necessary for improving products quality and increasing manufacture yields. New approaches to fully automate processes towards zero-defect manufacturing demand smarter heads where lasers, optics, actuators, sensors and electronics will be integrated in a unique compact and affordable device. Many defects arising in laser-based manufacturing processes come from instabilities in the dynamics of the laser process. Temperature and heat dynamics are key parameters to be monitored. Low cost infrared imagers with high-speed of response will constitute the next generation of sensors to be implemented in future monitoring and control systems for laser-based processes, capable to provide simultaneous information about heat dynamics and spatial distribution. This work describes the result of using an innovative low-cost high-speed infrared imager based on the first quantum infrared imager monolithically integrated with Si-CMOS ROIC of the market. The sensor is able to provide low resolution images at frame rates up to 10 KHz in uncooled operation at the same cost as traditional infrared spot detectors. In order to demonstrate the capabilities of the new sensor technology, a low-cost camera was assembled on a standard production laser welding head, allowing to register melting pool images at frame rates of 10 kHz. In addition, a specific software was developed for defect detection and classification. Multiple laser welding processes were recorded with the aim to study the performance of the system and its application to the real-time monitoring of laser welding processes. During the experiments, different types of defects were produced and monitored. The classifier was fed with the experimental images obtained. Self-learning strategies were implemented with very promising results, demonstrating the feasibility of using low-cost high-speed infrared imagers in advancing towards a real-time / in-line zero-defect production systems.

Superhydrophobic to hydrophilic transition of multi-walled carbon nanotubes induced by Na+ ion irradiation

NASA Astrophysics Data System (ADS)

Das, Pritam; Dhal, Satyanarayan; Ghosh, Susanta; Chatterjee, Sriparna; Rout, Chandra S.; Ramgir, Niranjan; Chatterjee, Shyamal

2017-12-01

Multi-walled carbon nanotubes (MWCNT) having diameter in the range of 5-30 nm were coated on silicon wafer using spray coating technique. The coated film was irradiated with 5 keV Na+ at a fluence of 1 × 1016 ions·cm-2. A large-scale welding is observed in the post-irradiated nanotube assembly under scanning electron microscope. We have studied dynamic wetting properties of the nanotubes. While the pristine MWCNT shows superhydrophobic nature, the irradiated MWCNT turns into hydrophilic. Our simulation based on iradina and experimental evidences show defect formation in MWCNT due to ion irradiation. We have invoked mechanism based on defect mediated adsorption of water, which plays major role for transition from superhydrophobic to hydrophilic.

Solid State Division progress report, September 30, 1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1982-04-01

Progress made during the 19 months from March 1, 1980, through September 30, 1981, is reported in the following areas: theoretical solid state physics (surfaces, electronic and magnetic properties, particle-solid interactions, and laser annealing); surface and near-surface properties of solids (plasma materials interactions, ion-solid interactions, pulsed laser annealing, and semiconductor physics and photovoltaic conversion); defects in solids (radiation effects, fracture, and defects and impurities in insulating crystals); transport properties of solids (fast-ion conductors, superconductivity, and physical properties of insulating materials); neutron scattering (small-angle scattering, lattice dynamics, and magnetic properties); crystal growth and characterization (nuclear waste forms, ferroelectric mateirals, high-temperature materials,more » and special materials); and isotope research materials. Publications and papers are listed. (WHK)« less

Semiconductor quantum dot super-emitters: spontaneous emission enhancement combined with suppression of defect environment using metal-oxide plasmonic metafilms

NASA Astrophysics Data System (ADS)

Sadeghi, Seyed M.; Wing, Waylin J.; Gutha, Rithvik R.; Sharp, Christina

2018-01-01

We demonstrate that a metal-oxide plasmonic metafilm consisting of a Si/Al oxide junction in the vicinity of a thin gold layer can quarantine excitons in colloidal semiconductor quantum dots against their defect environments. This process happens while the plasmon fields of the gold layer enhance spontaneous emission decay rates of the quantum dots. We study the emission dynamics of such quantum dots when the distance between the Si/Al oxide junction and the gold thin layer is varied. The results show that for distances less than a critical value the lifetime of the quantum dots can be elongated while they experience intense plasmon fields. This suggests that the metal-oxide metafilm can keep photo-excited electrons in the cores of the quantum dots, suppressing their migration to the surface defect sites. This leads to suppression of Auger recombination, offering quantum dot super-emitters with emission that is enhanced not only by the plasmon fields (Purcell effect), but also by strong suppression of the non-radiative decay caused by the defect sites.

Excess electrons in ice: a density functional theory study.

PubMed

Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro

2014-02-21

We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors

NASA Astrophysics Data System (ADS)

Yao, Cang Lang; Li, Jian Chen; Gao, Wang; Tkatchenko, Alexandre; Jiang, Qing

2017-12-01

We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ɛ of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef=χ Ecoh+λ Eg , where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid density-functional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ɛ is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ɛ of the point defects for RPA and experiments based on semilocal DFT calculations.

Defect dynamics and coarsening dynamics in smectic-C films

NASA Astrophysics Data System (ADS)

Pargellis, A. N.; Finn, P.; Goodby, J. W.; Panizza, P.; Yurke, B.; Cladis, P. E.

1992-12-01

We study the dynamics of defects generated in free-standing films of liquid crystals following a thermal quench from the smectic-A phase to the smectic-C phase. The defects are type-1 disclinations, and the strain field between defect pairs is confined to 2π walls. We compare our observations with a phenomenological model that includes dipole coupling of the director field to an external ordering field. This model is able to account for both the observed coalescence dynamics and the observed ordering dynamics. In the absence of an ordering field, our model predicts the defect density ρ to scale with time t as ρ lnρ~t-1. When the dipole coupling of the director field to an external ordering field is included, both the model and experiments show the defect coarsening proceeds as ρ~e-αt with the strain field confined to 2π walls. The external ordering field most likely arises from the director's tendency to align with edge dislocations within the liquid-crystal film.

Tunable valley polarization by a gate voltage when an electron tunnels through multiple line defects in graphene.

PubMed

Liu, Zhe; Jiang, Liwei; Zheng, Yisong

2015-02-04

By means of an appropriate wave function connection condition, we study the electronic structure of a line defect superlattice of graphene with the Dirac equation method. We obtain the analytical dispersion relation, which can simulate well the tight-binding numerical result about the band structure of the superlattice. Then, we generalize this theoretical method to study the electronic transmission through a potential barrier where multiple line defects are periodically patterned. We find that there exists a critical incident angle which restricts the electronic transmission through multiple line defects within a specific incident angle range. The critical angle depends sensitively on the potential barrier height, which can be modulated by a gate voltage. As a result, non-trivial transmissions of K and K' valley electrons are restricted, respectively, in two distinct ranges of the incident angle. Our theoretical result demonstrates that a gate voltage can act as a feasible measure to tune the valley polarization when electrons tunnel through multiple line defects.

Observation of two distinct negative trions in tungsten disulfide monolayers

DOE PAGES

Boulesbaa, Abdelaziz; Huang, Bing; Wang, Kai; ...

2015-09-25

We report on the observation of two distinct photogenerated negative trion states T A and T B in two-dimensional tungsten disulfide (2D-WS 2) monolayers. These trions are postulated to emerge from their parent excitons X A and X B, which originate from spin-orbit-split (SOS) levels in the conduction band (CB) and valence band (VB). Time-resolved spectroscopy measurements suggests that Pauli blocking controls a competition process between T A and T B photoformation, following dissociation of X A and X B through hole trapping at internal or substrate defect sites. While T A arises directly from its parent X A, Tmore » B emerges through a different transition accessible only after X B dissociates through a hole trapping channel. This discovery of additional optically-active band-edge transitions in atomically-thin metal dichalcogenides may revolutionize optoelectronic applications and fundamental research opportunities for many-body interaction physics. Ultrafast pump-probe spectroscopy of two-dimensional tungsten disulfide monolayers (2D-WS 2) grown on sapphire substrates revealed two transient absorption spectral peaks that are attributed to distinct negative trions at ~2.02 eV (T 1) and ~1.98 eV (T 2). The dynamics measurements indicate that trion formation by the probe is enabled by photodoped electrons that remain after trapping of holes from excitons or free electron-hole pairs at defect sites in the crystal or on the substrate. Dynamics of the excitons X A and X B’s characteristic absorption bands, at ~2.03 and ~2.40 eV, respectively, were separately monitored and compared with the photoinduced absorption features. Selective excitation of the lowest exciton level X A using λ pump < 2.4 eV forms only trion T 1, which implies that the electron that remains from the dissociation of exciton X A is involved in the creation of this trion with a binding energy ~ 10 meV with respect to X A. The absorption peak that corresponds to trion T 2 appears when λ pump > 2.4 eV, which is just sufficient to excite exciton X B. The dynamics of trion T 2 formation are found to correlate with the disappearance of the bleach of X B exciton, which indicates the involvement of holes participating in the bleach dynamics of exciton X B. Static electrical-doping photoabsorption measurements confirm the presence of an induced absorption peak similar to that of T 2. Since the proposed trion formation process here involves exciton dissociation through hole-trapping by defects in the 2D crystal or substrate, this discovery highlights the strong role that defects have in defining the optical and electrical properties of 2D metal chalcogenides, which is relevant to a broad spectrum of basic science and technology applications.« less

Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

DOE PAGES

Mendelev, M. I.; Underwood, T. L.; Ackland, G. J.

2016-10-17

New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformationmore » and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. As a result, a temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.« less

A Wsbnd Ne interatomic potential for simulation of neon implantation in tungsten

NASA Astrophysics Data System (ADS)

Backman, Marie; Juslin, Niklas; Huang, Guiyang; Wirth, Brian D.

2016-08-01

An interatomic pair potential for Wsbnd Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with electronic structure calculations. Molecular dynamics simulations of small neon clusters in tungsten show that trap mutation, in which an interstitial neon cluster displaces a tungsten atom from its lattice site, occurs for clusters of three or more neon atoms. However, near a free surface, trap mutation can occur at smaller sizes, including even a single neon interstitial in close proximity to a (100) or (110) surface.

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos G.; Capaz, Rodrigo B.

2015-08-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic and Structural Properties of Vacancies and Hydrogen Adsorbates on Trilayer Graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

2015-03-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external electrical field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

DOE PAGES

Stewart, James A.; Brookman, G.; Price, Patrick Michael; ...

2018-04-25

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Twin-mediated crystal growth: an enigma resolved

PubMed Central

Shahani, Ashwin J.; Gulsoy, E. Begum; Poulsen, Stefan O.; Xiao, Xianghui; Voorhees, Peter W.

2016-01-01

During crystal growth, faceted interfaces may be perturbed by defects, leading to a rich variety of polycrystalline growth forms. One such defect is the coherent Σ3 {111} twin boundary, which is widely known to catalyze crystal growth. These defects have a profound effect on the properties of many materials: for example, electron-hole recombination rates strongly depend on the character of the twin boundaries in polycrystalline Si photovoltaic cells. However, the morphology of the twinned interface during growth has long been a mystery due to the lack of four-dimensional (i.e., space and time resolved) experiments. Many controversial mechanisms have been proposed for this process, most of which lack experimental verification. Here, we probe the real-time interfacial dynamics of polycrystalline Si particles growing from an Al-Si-Cu liquid via synchrotron-based X-ray tomography. Our novel analysis of the time evolution of the interfacial normals allows us to quantify unambiguously the habit plane and grain boundary orientations during growth. This, when combined with direct measurements of the interfacial morphology provide the first confirmation of twin-mediated growth, proposed over 50 years ago. Using the insights provided by these experiments, we have developed a unified picture of the phenomena responsible for the dynamics of faceted Si growth. PMID:27346073

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stewart, James A.; Brookman, G.; Price, Patrick Michael

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

NASA Astrophysics Data System (ADS)

Stewart, J. A.; Brookman, G.; Price, P.; Franco, M.; Ji, W.; Hattar, K.; Dingreville, R.

2018-04-01

The evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. This characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.

Twin-mediated crystal growth: an enigma resolved

NASA Astrophysics Data System (ADS)

Shahani, Ashwin J.; Gulsoy, E. Begum; Poulsen, Stefan O.; Xiao, Xianghui; Voorhees, Peter W.

2016-06-01

During crystal growth, faceted interfaces may be perturbed by defects, leading to a rich variety of polycrystalline growth forms. One such defect is the coherent Σ3 {111} twin boundary, which is widely known to catalyze crystal growth. These defects have a profound effect on the properties of many materials: for example, electron-hole recombination rates strongly depend on the character of the twin boundaries in polycrystalline Si photovoltaic cells. However, the morphology of the twinned interface during growth has long been a mystery due to the lack of four-dimensional (i.e., space and time resolved) experiments. Many controversial mechanisms have been proposed for this process, most of which lack experimental verification. Here, we probe the real-time interfacial dynamics of polycrystalline Si particles growing from an Al-Si-Cu liquid via synchrotron-based X-ray tomography. Our novel analysis of the time evolution of the interfacial normals allows us to quantify unambiguously the habit plane and grain boundary orientations during growth. This, when combined with direct measurements of the interfacial morphology provide the first confirmation of twin-mediated growth, proposed over 50 years ago. Using the insights provided by these experiments, we have developed a unified picture of the phenomena responsible for the dynamics of faceted Si growth.

Defects with Deep Levels in GaAs Induced by Plastic Deformation and Electron Irradiation

NASA Astrophysics Data System (ADS)

Haga, Toru; Suezawa, Masashi; Sumino, Koji

1988-10-01

Defects with deep electronic energy levels induced by plastic deformation at 450°C or electron irradiation at room temperature in boat-grown GaAs crystals are investigated by means of optical absorption. The optical absorption spectra associated with the induced defects are compared with that of grown-in defects EL2. Thermal stabilities of the defects are studied by tracing the changes in the absorption spectra due to isochronal annealing of the specimens. The defects induced by the above two procedures are identified not to be EL2, even though some part of the defects gives rise to absorption similar to that caused by EL2 in the spectral shape. The absorptions in both the deformed and the irradiated samples are mostly photo-unquenchable. Deformation-induced defects responsible for this absorption are found to be AsGa antisite-related defects which are less thermally stable than EL2. Irradiation-induced defects giving rise to this kind of absorption are far more unstable in comparison with the deformation-induced defects, and are mostly eliminated by annealing at temperatures lower than 300°C.

Automatic cross-sectioning and monitoring system locates defects in electronic devices

NASA Technical Reports Server (NTRS)

Jacobs, G.; Slaughter, B.

1971-01-01

System consists of motorized grinding and lapping apparatus, sample holder, and electronic control circuit. Low power microscope examines device to pinpoint location of circuit defect, and monitor displays output signal when defect is located exactly.

The role of defects in Fe(II) – goethite electron transfer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andrade de Notini, Luiza; Latta, Drew; Neumann, Anke

Despite accumulating experimental evidence for Fe(II)-Fe(III) oxide electron transfer, computational chemical calculations suggest that oxidation of sorbed Fe(II) is not energetically feasible unless defects are present. Here we used isotope specific 57Fe Mössbauer spectroscopy to investigate whether Fe(II)-goethite electron transfer is influenced by defects. Specifically, we heated the mineral to try to anneal the goethite surface and ground goethite to try to create defects. We found that heating goethite results in less oxidation of sorbed Fe(II) by goethite. When goethite was re-ground after heating, electron transfer was partially restored. X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) ofmore » heated and ground goethite confirm that heating and grinding alter the surface structure of the goethite. We propose that the heating process annealed the surface and decreased the number of sites where electron transfer could occur. Our experimental findings suggest that surface defects play an important role in Fe(II)-goethite electron transfer as suggested by computational calculations. Our finding that defects influence heterogeneous Fe(II)-goethite electron transfer has important implications for Fe(II) driven recrystallization of Fe oxides, as well as X and Y.« less

Non-monotonic temperature dependence of radiation defect dynamics in silicon carbide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.

Understanding response of solids to particle irradiation remains a major materials physics challenge. This applies even to SiC, which is a prototypical nuclear ceramic and wide-band-gap semiconductor material. The lack of predictability is largely related to the complex, dynamic nature of radiation defect formation. Here, we use a novel pulsed-ion-beam method to study dynamic annealing in 4H-SiC ion-bombarded in the temperature range of 25–250 °C. We find that, while the defect recombination efficiency shows an expected monotonic increase with increasing temperature, the defect lifetime exhibits a non-monotonic temperature dependence with a maximum at ~100 °C. This finding indicates a changemore » in the dominant defect interaction mechanism at ~100 °C. As a result, the understanding of radiation defect dynamics may suggest new paths to designing radiation-resistant materials.« less

Non-monotonic temperature dependence of radiation defect dynamics in silicon carbide

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.; ...

2016-08-03

Understanding response of solids to particle irradiation remains a major materials physics challenge. This applies even to SiC, which is a prototypical nuclear ceramic and wide-band-gap semiconductor material. The lack of predictability is largely related to the complex, dynamic nature of radiation defect formation. Here, we use a novel pulsed-ion-beam method to study dynamic annealing in 4H-SiC ion-bombarded in the temperature range of 25–250 °C. We find that, while the defect recombination efficiency shows an expected monotonic increase with increasing temperature, the defect lifetime exhibits a non-monotonic temperature dependence with a maximum at ~100 °C. This finding indicates a changemore » in the dominant defect interaction mechanism at ~100 °C. As a result, the understanding of radiation defect dynamics may suggest new paths to designing radiation-resistant materials.« less

Electronic and magnetic properties of zigzag silicene nanoribbons with Stone–Wales defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Haixia; Institute of Solid State Physics, Shanxi Datong University, Datong 037009; Fang, Dangqi

2015-02-14

The structural, electronic, and magnetic properties of zigzag silicene nanoribbons (ZSiNRs) with Stone–Wales (SW) defects were investigated using first-principles calculations. We found that two types of SW defects (named SW-Ι and SW-ΙΙ) exist in ZSiNRs. The SW defect was found to be the most stable at the edge of the ZSiNR, independently of the defect orientation, even more stable than it is in an infinite silicene sheet. In addition, the ZSiNRs can transition from semiconductor to metal or half-metal by modifying the SW defect location and concentration. For the same defect concentration, the band structures influenced by the SW-Ι defectmore » are more distinct than those influenced by the SW-ΙΙ when the SW defect is at the edge. The present study suggests the possibility of tuning the electronic properties of ZSiNRs using the SW defects and might motivate their potential application in nanoelectronics and spintronics.« less

Assessment of dynamic properties and stiffness of composite bridges with pavement defects

NASA Astrophysics Data System (ADS)

Kartopol'tsev, Vladimir; Kartopol'tsev, Andrei; Kolmakov, Boris

2017-01-01

This paper is aimed at assessing the dynamic properties and stiffness of the reinforced concrete roadway slab under live loads that impact composite bridge girders considering pavement defects. A special attention is paid to the reinforced concrete roadway slab as a transfer member of forced oscillations. The test results obtained for bridges with different spans ranging from 24 to 110 m are presented to assess the behavior of the reinforced concrete roadway slab and the dynamic stiffness of bridge span allowed for the pavement defects. Dynamic tests are carried out under controlled and random loads that simulate live load interaction with the span and the pavement with defects. The differential equations are presented for vertical oscillations of spans, pavement defect parameter, Eigen frequency and others. As a result of the experimental research the equation is derived to ascertain the dynamic stiffness of the vehicle-span system.

Viewing Integrated-Circuit Interconnections By SEM

NASA Technical Reports Server (NTRS)

Lawton, Russel A.; Gauldin, Robert E.; Ruiz, Ronald P.

1990-01-01

Back-scattering of energetic electrons reveals hidden metal layers. Experiment shows that with suitable operating adjustments, scanning electron microscopy (SEM) used to look for defects in aluminum interconnections in integrated circuits. Enables monitoring, in situ, of changes in defects caused by changes in temperature. Gives truer picture of defects, as etching can change stress field of metal-and-passivation pattern, causing changes in defects.

Electronic structure and STM images simulation of defects on hBN/ black-phosphorene heterostructures: A theoretical study

NASA Astrophysics Data System (ADS)

Ospina, D. A.; Cisternas, E.; Duque, C. A.; Correa, J. D.

2018-03-01

By first principles calculations which include van der Waals interactions, we studied the electronic structure of hexagonal boron-nitride/black-phosphorene heterostructures (hBN/BP). In particular the role of several kind of defects on the electronic properties of black-phosphorene monolayer and hBN/BP heterostructure was analyzed. The defects under consideration were single and double vacancies, as well Stone-Wale type defects, all of them present in the phosphorene layer. In this way, we found that the electronic structure of the hBN/BP is modified according the type of defect that is introduced. As a remarkable feature, our results show occupied states at the Fermi Level introduced by a single vacancy in the energy gap of the hBN/BP heterostructure. Additionally, we performed simulations of scanning tunneling microscopy images. These simulations show that is possible to discriminate the kind of defect even when the black-phosphorene monolayer is part of the heterostructure hBN/BP. Our results may help to discriminate among several kind of defects during experimental characterization of these novel materials.

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope.

PubMed

Hieckmann, Ellen; Nacke, Markus; Allardt, Matthias; Bodrov, Yury; Chekhonin, Paul; Skrotzki, Werner; Weber, Jörg

2016-05-28

Extended defects such as dislocations and grain boundaries have a strong influence on the performance of microelectronic devices and on other applications of semiconductor materials. However, it is still under debate how the defect structure determines the band structure, and therefore, the recombination behavior of electron-hole pairs responsible for the optical and electrical properties of the extended defects. The present paper is a survey of procedures for the spatially resolved investigation of structural and of physical properties of extended defects in semiconductor materials with a scanning electron microscope (SEM). Representative examples are given for crystalline silicon. The luminescence behavior of extended defects can be investigated by cathodoluminescence (CL) measurements. They are particularly valuable because spectrally and spatially resolved information can be obtained simultaneously. For silicon, with an indirect electronic band structure, CL measurements should be carried out at low temperatures down to 5 K due to the low fraction of radiative recombination processes in comparison to non-radiative transitions at room temperature. For the study of the electrical properties of extended defects, the electron beam induced current (EBIC) technique can be applied. The EBIC image reflects the local distribution of defects due to the increased charge-carrier recombination in their vicinity. The procedure for EBIC investigations is described for measurements at room temperature and at low temperatures. Internal strain fields arising from extended defects can be determined quantitatively by cross-correlation electron backscatter diffraction (ccEBSD). This method is challenging because of the necessary preparation of the sample surface and because of the quality of the diffraction patterns which are recorded during the mapping of the sample. The spatial resolution of the three experimental techniques is compared.

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope

PubMed Central

Hieckmann, Ellen; Nacke, Markus; Allardt, Matthias; Bodrov, Yury; Chekhonin, Paul; Skrotzki, Werner; Weber, Jörg

2016-01-01

Extended defects such as dislocations and grain boundaries have a strong influence on the performance of microelectronic devices and on other applications of semiconductor materials. However, it is still under debate how the defect structure determines the band structure, and therefore, the recombination behavior of electron-hole pairs responsible for the optical and electrical properties of the extended defects. The present paper is a survey of procedures for the spatially resolved investigation of structural and of physical properties of extended defects in semiconductor materials with a scanning electron microscope (SEM). Representative examples are given for crystalline silicon. The luminescence behavior of extended defects can be investigated by cathodoluminescence (CL) measurements. They are particularly valuable because spectrally and spatially resolved information can be obtained simultaneously. For silicon, with an indirect electronic band structure, CL measurements should be carried out at low temperatures down to 5 K due to the low fraction of radiative recombination processes in comparison to non-radiative transitions at room temperature. For the study of the electrical properties of extended defects, the electron beam induced current (EBIC) technique can be applied. The EBIC image reflects the local distribution of defects due to the increased charge-carrier recombination in their vicinity. The procedure for EBIC investigations is described for measurements at room temperature and at low temperatures. Internal strain fields arising from extended defects can be determined quantitatively by cross-correlation electron backscatter diffraction (ccEBSD). This method is challenging because of the necessary preparation of the sample surface and because of the quality of the diffraction patterns which are recorded during the mapping of the sample. The spatial resolution of the three experimental techniques is compared. PMID:27285177

Imaging the atomic structure and local chemistry of platelets in natural type Ia diamond

NASA Astrophysics Data System (ADS)

Olivier, E. J.; Neethling, J. H.; Kroon, R. E.; Naidoo, S. R.; Allen, C. S.; Sawada, H.; van Aken, P. A.; Kirkland, A. I.

2018-03-01

In the past decades, many efforts have been devoted to characterizing {001} platelet defects in type Ia diamond. It is known that N is concentrated at the defect core. However, an accurate description of the atomic structure of the defect and the role that N plays in it is still unknown. Here, by using aberration-corrected transmission electron microscopy and electron energy-loss spectroscopy we have determined the atomic arrangement within platelet defects in a natural type Ia diamond and matched it to a prevalent theoretical model. The platelet has an anisotropic atomic structure with a zigzag ordering of defect pairs along the defect line. The electron energy-loss near-edge fine structure of both carbon K- and nitrogen K-edges obtained from the platelet core is consistent with a trigonal bonding arrangement at interstitial sites. The experimental observations support an interstitial aggregate mode of formation for platelet defects in natural diamond.

Imaging the atomic structure and local chemistry of platelets in natural type Ia diamond.

PubMed

Olivier, E J; Neethling, J H; Kroon, R E; Naidoo, S R; Allen, C S; Sawada, H; van Aken, P A; Kirkland, A I

2018-03-01

In the past decades, many efforts have been devoted to characterizing {001} platelet defects in type Ia diamond. It is known that N is concentrated at the defect core. However, an accurate description of the atomic structure of the defect and the role that N plays in it is still unknown. Here, by using aberration-corrected transmission electron microscopy and electron energy-loss spectroscopy we have determined the atomic arrangement within platelet defects in a natural type Ia diamond and matched it to a prevalent theoretical model. The platelet has an anisotropic atomic structure with a zigzag ordering of defect pairs along the defect line. The electron energy-loss near-edge fine structure of both carbon K- and nitrogen K-edges obtained from the platelet core is consistent with a trigonal bonding arrangement at interstitial sites. The experimental observations support an interstitial aggregate mode of formation for platelet defects in natural diamond.

Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture.

PubMed

Xu, Lanqing; Wei, Ning; Zheng, Yongping

2013-12-20

Defects are generally believed to deteriorate the superlative performance of graphene-based devices but may also be useful when carefully engineered to tailor the local properties and achieve new functionalities. Central to most defect-associated applications is the defect coverage and arrangement. In this work, we investigate, by molecular dynamics simulations, the mechanical properties and fracture dynamics of graphene sheets with randomly distributed vacancies or Stone-Wales defects under tensile deformations over a wide defect coverage range. With defects presented, an sp-sp(2) bonding network and an sp-sp(2)-sp(3) bonding network are observed in vacancy-defected and Stone-Wales-defected graphene, respectively. The ultimate strength degrades gradually with increasing defect coverage and saturates in the high-ratio regime, whereas the fracture strain presents an unusual descending-saturating-improving trend. In the dense vacancy defect situation, the fracture becomes more plastic and super-ductility is observed. Further fracture dynamics analysis reveals that the crack trapping by sp-sp(2) and sp-sp(2)-sp(3) rings and the crack-tip blunting account for the ductile fracture, whereas geometric rearrangement on the entire sheet for vacancy defects and geometric rearrangement on the specific defect sites for Stone-Wales defects account for their distinctive rules of the evolution of the fracture strain.

Reliability of III-V electronic devices -- the defects that cause the trouble

NASA Astrophysics Data System (ADS)

Pantelides, Sokrates T.

2012-02-01

Degradation of electronic devices by hot electrons is universally attributed to the generation of defects, but the mechanisms for defect generation and the specific nature of the pertinent defects are not known for most systems. Here we describe three recent case studies [1] in III-V high-electron-mobility transistors that illustrate the power of combining density functional calculations and experimental data to identify the pertinent defects and associated degradation mechanisms. In all cases, benign pre-existing defects are either depassivated (irreversible degradation) or transformed to a metastable state (reversible degradation). This work was done in collaboration with R.D. Schrimpf, D.M. Fleetwood, Y. Puzyrev, X. Shen, T. Roy, S. DasGupta, and B.R. Tuttle. Devices were provided by D.F. Brown, J. Speck and U. Mishra, and by J. Bergman and B. Brar. [4pt] [1] Y. S. Puzyrev et al., Appl. Phys. Lett. 96, 053505 (2010); T. Roy et al., Appl. Phys. Lett. 96, 133503 (2010); X. Shen et al., J. Appl. Phys. 108, 114505 (2010).

Electron transport in ethanol & methanol absorbed defected graphene

NASA Astrophysics Data System (ADS)

Dandeliya, Sushmita; Srivastava, Anurag

2018-05-01

In the present paper, the sensitivity of ethanol and methanol molecules on surface of single vacancy defected graphene has been investigated using density functional theory (DFT). The changes in structural and electronic properties before and after adsorption of ethanol and methanol were analyzed and the obtained results show high adsorption energy and charge transfer. High adsorption happens at the active site with monovacancy defect on graphene surface. Present work confirms that the defected graphene increases the surface reactivity towards ethanol and methanol molecules. The presence of molecules near the active site affects the electronic and transport properties of defected graphene which makes it a promising choice for designing methanol and ethanol sensor.

Left-right correlation in coupled F-center defects.

PubMed

Janesko, Benjamin G

2016-08-07

This work explores how left-right correlation, a textbook problem in electronic structure theory, manifests in a textbook example of electrons trapped in crystal defects. I show that adjacent F-center defects in lithium fluoride display symptoms of "strong" left-right correlation, symptoms similar to those seen in stretched H2. Simulations of UV/visible absorption spectra qualitatively fail to reproduce experiment unless left-right correlation is taken into account. This is of interest to both the electronic structure theory and crystal-defect communities. Theorists have a new well-behaved system to test their methods. Crystal-defect groups are cautioned that the approximations that successfully model single F-centers may fail for adjacent F-centers.

DLTS analysis of radiation-induced defects in one-MeV electron irradiated germanium and Alsub0.17Gasub0.83As solar cells

NASA Technical Reports Server (NTRS)

Li, S. B.; Choi, C. G.; Loo, R. Y.

1985-01-01

The radiation-induced deep-level defects in one-MeV electron-irradiated germanium and AlxGal-xAs solar cell materials using the deep-level transient spectroscopy (DLTS) and C-V techniques were investigated. Defect and recombination parameters such as defect density and energy levels, capture cross sections and lifetimes for both electron and hole traps were determined. The germanium and AlGaAs p/n junction cells were irradiated by one-MeV electrons. The DLTS, I-V, and C-V measurements were performed on these cells. The results are summarized as follows: (1) for the irradiated germanium samples, the dominant electron trap was due to the E sub - 0.24 eV level with density around 4x10 to the 14th power 1/cu cm, independent of electron fluence, its origin is attributed to the vacancy-donor complex defect formed during the electron irradiation; (2) in the one-MeV electron irradiated Al0.17Ga0.83 as sample, two dominant electron traps with energies of Ec-0.19 and -0.29 eV were observed, the density for both electron traps remained nearly constant, independent of electron fluence. It is shown that one-MeV electron irradiation creates very few or no new deep-level traps in both the germanium and AlxGa1-xAs cells, and are suitable for fabricating the radiation-hard high efficiency multijunction solar cells for space applications.

Negligible Electronic Interaction between Photoexcited Electron-Hole Pairs and Free Electrons in Phosphorus-Boron Co-Doped Silicon Nanocrystals

DOE PAGES

Limpens, Rens; Neale, Nathan R; Fujii, Minoru; ...

2018-03-05

Phosphorus (P) and boron (B) co-doped Si nanocrystals (NCs) have raised interest in the optoelectronic industry due to their electronic tunability, optimal carrier multiplication properties, and straightforward dispersibility in polar solvents. Yet a basic understanding of the interaction of photoexcited electron-hole (e-h) pairs with new physical features that are introduced by the co-doping process (free carriers, defect states, and surface chemistry) is missing. Here, we present the first study of the ultrafast carrier dynamics in SiO2-embedded P-B co-doped Si NC ensembles using induced absorption spectroscopy through a two-step approach. First, the induced absorption data show that the large fraction ofmore » the dopants residing on the NC surface slows down carrier relaxation dynamics within the first 20 ps relative to intrinsic (undoped) Si NCs, which we interpret as enhanced surface passivation. On longer time-scales (picosecond to nanosecond regime), we observe a speeding up of the carrier relaxation dynamics and ascribe it to doping-induced trap states. This argument is deduced from the second part of the study, where we investigate multiexciton interactions. From a stochastic modeling approach we show that localized carriers, which are introduced by the P or B dopants, have minor electronic interactions with the photoexcited e-h pairs. This is understood in light of the strong localization of the introduced carriers on their original P- or B-dopant atoms, due to the strong quantum confinement regime in these relatively small NCs (<6 nm).« less

Toward understanding dynamic annealing processes in irradiated ceramics

NASA Astrophysics Data System (ADS)

Myers, Michael Thomas

High energy particle irradiation inevitably generates defects in solids in the form of collision cascades. The ballistic formation and thermalization of cascades occur rapidly and are believed to be reasonably well understood. However, knowledge of the evolution of defects after damage cascade thermalization, referred to as dynamic annealing, is quite limited. Unraveling the mechanisms associated with dynamic an- nealing is crucial since such processes play an important role in the formation of stable post-irradiation disorder in ion-beam-processed semiconductors and determines the "radiation tolerance" of many nuclear materials. The purpose of this dissertation is to further our understanding of the processes involved in dynamic annealing. In order to achieve this, two main tasks are undertaken. First, the effects of dynamic annealing are investigated in ZnO, a technologically relevant material that exhibits very high dynamic defect annealing at room temper- ature. Such high dynamic annealing leads to unusual defect accumulation in heavy ion bombarded ZnO. Through this work, the puzzling features that were observed more than a decade ago in ion-channeling spectra have finally been explained. We show that the presence of a polar surface substantially alters damage accumulation. Non-polar surface terminations of ZnO are shown to exhibit enhanced dynamic an- nealing compared to polar surface terminated ZnO. Additionally, we demonstrate one method to reduce radiation damage in polar surface terminated ZnO by means of a surface modification. These results advance our efforts in the long-sought-after goal of understanding complex radiation damage processes in ceramics. Second, a pulsed-ion-beam method is developed and demonstrated in the case of Si as a prototypical non-metallic target. Such a method is shown to be a novel experimental technique for direct extraction of dynamic annealing parameters. The relaxation times and effective diffusion lengths of mobile defects during the dynamic annealing process play a vital role in damage accumulation. We demonstrate that these parameters dominate the formation of stable post-irradiation disorder. In Si, a defect lifetime of ˜ 6 ms and a characteristic defect diffusion length of ˜ 30 nm are measured. These results should nucleate future pulsed-beam studies of dynamic defect interaction processes in technologically relevant materials. In particular, un- derstanding length- and time-scales of defect interactions are essential for extending laboratory findings to nuclear material lifetimes and to the time-scales of geological storage of nuclear waste.

Contact inspection of Si nanowire with SEM voltage contrast

NASA Astrophysics Data System (ADS)

Ohashi, Takeyoshi; Yamaguchi, Atsuko; Hasumi, Kazuhisa; Ikota, Masami; Lorusso, Gian; Horiguchi, Naoto

2018-03-01

A methodology to evaluate the electrical contact between nanowire (NW) and source/drain (SD) in NW FETs was investigated with SEM voltage contrast (VC). The electrical defects were robustly detected by VC. The validity of the inspection result was verified by TEM physical observations. Moreover, estimation of the parasitic resistance and capacitance was achieved from the quantitative analysis of VC images which were acquired with different scan conditions of electron beam (EB). A model considering the dynamics of EB-induce charging was proposed to calculate the VC. The resistance and capacitance can be determined by comparing the model-based VC with experimentally obtained VC. Quantitative estimation of resistance and capacitance would be valuable not only for more accurate inspection, but also for identification of the defect point.

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

NASA Technical Reports Server (NTRS)

Patterson, James D.

1996-01-01

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

The effects of electronic impurities and electron-hole recombination dynamics on large-grain organic-inorganic perovskite photovoltaic efficiencies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blancon, Jean-Christophe Robert; Nie, Wanyi; Neukirch, Amanda J.

2016-04-27

Hybrid organic-inorganic perovskites have attracted considerable attention after promising developments in energy harvesting and other optoelectronic applications. However, further optimization will require a deeper understanding of the intrinsic photophysics of materials with relevant structural characteristics. Here, the dynamics of photoexcited charge carriers in large-area grain organic-inorganic perovskite thin films is investigated via confocal time-resolved photoluminescence spectroscopy. It is found that the bimolecular recombination of free charges is the dominant decay mechanism at excitation densities relevant for photovoltaic applications. Bimolecular coefficients are found to be on the order of 10 –9 cm 3 s –1, comparable to typical direct-gap semiconductors, yetmore » significantly smaller than theoretically expected. It is also demonstrated that there is no degradation in carrier transport in these thin films due to electronic impurities. Here, suppressed electron–hole recombination and transport that is not limited by deep level defects provide a microscopic model for the superior performance of large-area grain hybrid perovskites for photovoltaic applications.« less

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene.

PubMed

Park, Yeonggu; Choi, Jin Sik; Choi, Taekjib; Lee, Mi Jung; Jia, Quanxi; Park, Minwoo; Lee, Hoonkyung; Park, Bae Ho

2015-03-24

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO2/Si substrates using transverse shear microscope. We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.

First-Principles Study of Native Defects in TlBr: Carrier Trapping, Compensation, and Polarization Phemomenon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Mao-Hua

2010-01-01

First-principles calculations are carried out to study the native defect properties in TlBr. Three important results emerge: (1) the native defects are benign in terms of electron trapping because the low-energy defects do not induce electron traps; (2) the dominant defects in nearly stoichiometric TlBr are Schottky defects that pin the Fermi level near the midgap, leading to high resistivity; and (3) the calculated low diffusion barriers for several native defects show that ionic conductivity can occur at room temperature. The important impacts of these material properties on the room-temperature radiation detection using TlBr are discussed.

First-principles study of native defects in TlBr: Carrier trapping, compensation, and polarization phemomenon

NASA Astrophysics Data System (ADS)

Du, Mao-Hua

2010-09-01

First-principles calculations are carried out to study the native defect properties in TlBr. Three important results emerge: (1) the native defects are benign in terms of electron trapping because the low-energy defects do not induce electron traps; (2) the dominant defects in nearly stoichiometric TlBr are Schottky defects that pin the Fermi level near the midgap, leading to high resistivity; and (3) the calculated low diffusion barriers for several native defects show that ionic conductivity can occur at room temperature. The important impacts of these material properties on the room-temperature radiation detection using TlBr are discussed.

Identifying and counting point defects in carbon nanotubes.

PubMed

Fan, Yuwei; Goldsmith, Brett R; Collins, Philip G

2005-12-01

The prevailing conception of carbon nanotubes and particularly single-walled carbon nanotubes (SWNTs) continues to be one of perfectly crystalline wires. Here, we demonstrate a selective electrochemical method that labels point defects and makes them easily visible for quantitative analysis. High-quality SWNTs are confirmed to contain one defect per 4 microm on average, with a distribution weighted towards areas of SWNT curvature. Although this defect density compares favourably to high-quality, silicon single-crystals, the presence of a single defect can have tremendous electronic effects in one-dimensional conductors such as SWNTs. We demonstrate a one-to-one correspondence between chemically active point defects and sites of local electronic sensitivity in SWNT circuits, confirming the expectation that individual defects may be critical to understanding and controlling variability, noise and chemical sensitivity in SWNT electronic devices. By varying the SWNT synthesis technique, we further show that the defect spacing can be varied over orders of magnitude. The ability to detect and analyse point defects, especially at very low concentrations, indicates the promise of this technique for quantitative process analysis, especially in nanoelectronics development.

Scan direction induced charging dynamics and the application for detection of gate to S/D shorts in logic devices

NASA Astrophysics Data System (ADS)

Lei, Ming; Tian, Qing; Wu, Kevin; Zhao, Yan

2016-03-01

Gate to source/drain (S/D) short is the most common and detrimental failure mechanism for advanced process technology development in Metal-Oxide-Semiconductor-Field-Effect-Transistor (MOSFET) device manufacturing. Especially for sub-1Xnm nodes, MOSFET device is more vulnerable to gate-S/D shorts due to the aggressive scaling. The detection of this kind of electrical short defect is always challenging for in-line electron beam inspection (EBI), especially new shorting mechanisms on atomic scale due to new material/process flow implementation. The second challenge comes from the characterization of the shorts including identification of the exact shorting location. In this paper, we demonstrate unique scan direction induced charging dynamics (SDCD) phenomenon which stems from the transistor level response from EBI scan at post metal contact chemical-mechanical planarization (CMP) layers. We found that SDCD effect is exceptionally useful for gate-S/D short induced voltage contrast (VC) defect detection, especially for identification of shorting locations. The unique SDCD effect signatures of gate-S/D shorts can be used as fingerprint for ground true shorting defect detection. Correlation with other characterization methods on the same defective location from EBI scan shows consistent results from various shorting mechanism. A practical work flow to implement the application of SDCD effect for in-line EBI monitor of critical gate-S/D short defects is also proposed, together with examples of successful application use cases which mostly focus on static random-access memory (SRAM) array regions. Although the capability of gate-S/D short detection as well as expected device response is limited to passing transistors and pull-down transistors due to the design restriction from standard 6-cell SRAM structure, SDCD effect is proven to be very effective for gate-S/D short induced VC defect detection as well as yield learning for advanced technology development.

Time constant of defect relaxation in ion-irradiated 3 C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Bayu Aji, L. B.; Shao, L.

Above room temperature, the buildup of radiation damage in SiC is a dynamic process governed by the mobility and interaction of ballistically generated point defects. Here in this work, we study the dynamics of radiation defects in 3C-SiC bombarded at 100 °C with 500 keV Ar ions, with the total ion dose split into a train of equal pulses. Damage–depth profiles are measured by ion channeling for a series of samples irradiated under identical conditions except for different durations of the passive part of the beam cycle. Results reveal an effective defect relaxation time constant of ~3 ms (for secondmore » order kinetics) and a dynamic annealing efficiency of ~40% for defects in both Si and C sublattices. Finally, this demonstrates a crucial role of dynamic annealing at elevated temperatures and provides evidence of the strong coupling of defect accumulation processes in the two sublattices of 3C-SiC.« less

Effect of hyperfine-induced spin mixing on the defect-enabled spin blockade and spin filtering in GaNAs

NASA Astrophysics Data System (ADS)

Puttisong, Y.; Wang, X. J.; Buyanova, I. A.; Chen, W. M.

2013-03-01

The effect of hyperfine interaction (HFI) on the recently discovered room-temperature defect-enabled spin-filtering effect in GaNAs alloys is investigated both experimentally and theoretically based on a spin Hamiltonian analysis. We provide direct experimental evidence that the HFI between the electron and nuclear spin of the central Ga atom of the spin-filtering defect, namely, the Gai interstitials, causes strong mixing of the electron spin states of the defect, thereby degrading the efficiency of the spin-filtering effect. We also show that the HFI-induced spin mixing can be suppressed by an application of a longitudinal magnetic field such that the electronic Zeeman interaction overcomes the HFI, leading to well-defined electron spin states beneficial to the spin-filtering effect. The results provide a guideline for further optimization of the defect-engineered spin-filtering effect.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giapintzakis, J.; Lee, W.C.; Rice, J.P.

Single crystals of R{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7-{delta}}, (R=Y, Eu and Gd), have been irradiated with 0.4--1.0 MeV electrons in directions near the c-axis. An incident threshold electron energy for producing flux pinning defects has been found. In-situ TEM studies found no visible defects induced by electron irradiation. This means that point defects or small clusters ({le} 20 {Angstrom}) are responsible for the extra pinning. A consistent interpretation of the data suggests that the most likely pinning defect is the displacement of a Cu atom from the CuO{sub 2} planes.

Three-dimensional characterization of extreme ultraviolet mask blank defects by interference contrast photoemission electron microscopy.

PubMed

Lin, Jingquan; Weber, Nils; Escher, Matthias; Maul, Jochen; Han, Hak-Seung; Merkel, Michael; Wurm, Stefan; Schönhense, Gerd; Kleineberg, Ulf

2008-09-29

A photoemission electron microscope based on a new contrast mechanism "interference contrast" is applied to characterize extreme ultraviolet lithography mask blank defects. Inspection results show that positioning of interference destructive condition (node of standing wave field) on surface of multilayer in the local region of a phase defect is necessary to obtain best visibility of the defect on mask blank. A comparative experiment reveals superiority of the interference contrast photoemission electron microscope (Extreme UV illumination) over a topographic contrast one (UV illumination with Hg discharge lamp) in detecting extreme ultraviolet mask blank phase defects. A depth-resolved detection of a mask blank defect, either by measuring anti-node peak shift in the EUV-PEEM image under varying inspection wavelength condition or by counting interference fringes with a fixed illumination wavelength, is discussed.

Theoretical Studies of Dissociative Recombination of Electrons with SH+ Ions

NASA Astrophysics Data System (ADS)

Kashinski, D. O.; di Nallo, O. E.; Hickman, A. P.; Mezei, J. Zs.; Colboc, F.; Schneider, I. F.; Chakrabarti, K.; Talbi, D.

2017-04-01

We are investigating the dissociative recombination (DR) of electrons with the molecular ion SH+, i.e. e- +SH+ -> S + H . SH+ is found in the interstellar medium (ISM), and little is known concerning its chemistry. Understanding the role of DR of electrons with SH+ will lead to more accurate astrophysical models. Large active-space multi-reference configuration interaction (MRCI) electronic structure calculations were performed using the GAMESS code to obtain ground and excited 2 Π state potential energy curves (PECs) for several values of SH separation. Core-excited Rydberg states have proven to be of huge importance. The block diagonalization method was used to disentangle interacting states and form a diabatic representation of the PECs. Currently we are performing dynamics calculations using Multichannel Quantum Defect Theory (MQDT) to obtain DR rates. The status of the work will be presented at the conference. Work supported by the French CNRS, the NSF, the XSEDE, and USMA.

A short story of imaging and spectroscopy of two-dimensional materials by scanning transmission electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Idrobo Tapia, Juan Carlos; Zhou, Wu

Here we present a short historical account of when single adatom impurities where first identified in two-dimensional materials by scanning transmission electron microscopy (STEM). We also present a study of the graphene low-loss (below 50 eV) response as a function of number of layers using electron energy-loss spectroscopy (EELS). The study shows that as few as three layers of graphene behave as bulk graphite for losses above 10 eV We also show examples of how point and extended defects can easily be resolved and structural dynamics can be readily capture by using aberration-corrected STEM imaging. Lastly, we show that themore » new generation of monochromators has opened up possibilities to explore new physics with an electron microscope. All these capabilities were enabled by the development of spherical aberration correctors and monochromators, where Ondrej Krivanek has played a key role.« less

A short story of imaging and spectroscopy of two-dimensional materials by scanning transmission electron microscopy

DOE PAGES

Idrobo Tapia, Juan Carlos; Zhou, Wu

2017-03-01

Here we present a short historical account of when single adatom impurities where first identified in two-dimensional materials by scanning transmission electron microscopy (STEM). We also present a study of the graphene low-loss (below 50 eV) response as a function of number of layers using electron energy-loss spectroscopy (EELS). The study shows that as few as three layers of graphene behave as bulk graphite for losses above 10 eV We also show examples of how point and extended defects can easily be resolved and structural dynamics can be readily capture by using aberration-corrected STEM imaging. Lastly, we show that themore » new generation of monochromators has opened up possibilities to explore new physics with an electron microscope. All these capabilities were enabled by the development of spherical aberration correctors and monochromators, where Ondrej Krivanek has played a key role.« less

Theoretical Studies of Dissociative Recombination of Electrons with SH+ Ions

NASA Astrophysics Data System (ADS)

Kashinski, D. O.; di Nallo, O. E.; Hickman, A. P.; Mezei, J. Zs.; Colboc, F.; Schneider, I. F.; Chakrabarti, K.; Talbi, D.

2016-05-01

We are investigating the dissociative recombination (DR) of electrons with the molecular ion SH+, i.e. e- +SH+ --> S + H . SH+ is found in the interstellar medium (ISM), and little is known concerning its chemistry. Understanding the role of DR of electrons with SH+ will lead to more accurate astrophysical models. Large active-space multi-reference configuration interaction (MRCI) electronic structure calculations were performed using the GAMESS code to obtain ground and excited 2 Π state potential energy curves (PECs) for several values of SH separation. Core-excited Rydberg states have proven to be of huge importance. The block diagonalization method was used to disentangle interacting states and form a diabatic representation of the PECs. Currently we are performing dynamics calculations using Multichannel Quantum Defect Theory (MQDT) to obtain DR rates. The status of the work will be presented at the conference. work supported by the French CNRS, the NSF, the XSEDE, and USMA.

Progress Report for the Joint Services Electronic Program for the Period April 1, 1989 through March 31, 1990 (Coordinated Science Laboratory, University of Illinois at Urbana-Champaign)

DTIC Science & Technology

1990-06-30

since the projected ion range is of the order of lattice constants. Thus, we have extended our thermal-dopant incorporation model and have developed...bombardment results in residual lattice damage, which degrades electrical and optical properties. Obviously, at sufficiently high acceleration energies...understand the details of collisional lattice dynamics and ion-induced defect for- mation and annihilation. In addition, the simulations are providing, for

Molecules with enhanced electronic polarizabilities based on defect-like states in conjugated polymers

NASA Technical Reports Server (NTRS)

Beratan, David N. (Inventor)

1991-01-01

Highly conjugated organic polymers typically have large non-resonant electronic susceptibilities, which give the molecules unusual optical properties. To enhance these properties, defects are introduced into the polymer chain. Examples include light doping of the conjugated polymer and synthesis, conjugated polymers which incorporate either electron donating or accepting groups, and conjugated polymers which contain a photoexcitable species capable of reversibly transferring its electron to an acceptor. Such defects in the chain permit enhancement of the second hyperpolarizability by at least an order of magnitude.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taheri, M; Teslich, N; Lu, J P

An in situ method for studying the role of laser energy on the microstructural evolution of polycrystalline Si is presented. By monitoring both laser energy and microstructural evolution simultaneously in the dynamic transmission electron microscope, information on grain size and defect concentration can be correlated directly with processing conditions. This proof of principle study provides fundamental scientific information on the crystallization process that has technological importance for the development of thin film transistors. In conclusion, we successfully developed a method for studying UV laser processing of Si films in situ on nanosecond time scales, with ultimate implications for TFT applicationmore » improvements. In addition to grain size distribution as a function of laser energy density, we found that grain size scaled with laser energy in general. We showed that nanosecond time resolution allowed us to see the nucleation and growth front during processing, which will help further the understanding of microstructural evolution of poly-Si films for electronic applications. Future studies, coupled with high resolution TEM, will be performed to study grain boundary migration, intergranular defects, and grain size distribution with respect to laser energy and adsorption depth.« less

Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Liyuan; Setyawan, Wahyu; Li, Yuhong

2017-01-01

Molecular dynamics simulations of low-energy displacements in titanate pyrochlores have been carried out along three main directions, to determineE dfor A, Ti and O, corresponding defect configurations, and defect formation dynamics.

Atomic dynamics and the problem of the structural stability of free clusters of solidified inert gases

NASA Astrophysics Data System (ADS)

Verkhovtseva, É. T.; Gospodarev, I. A.; Grishaev, A. V.; Kovalenko, S. I.; Solnyshkin, D. D.; Syrkin, E. S.; Feodos'ev, S. B.

2003-05-01

The dependence of the rms amplitudes of atoms in free clusters of solidified inert gases on the cluster size is investigated theoretically and experimentally. Free clusters are produced by homogeneous nucleation in an adiabatically expanding supersonic stream. Electron diffraction is used to measure the rms amplitudes of the atoms; the Jacobi-matrix method is used for theoretical calculations. A series of distinguishing features of the atomic dynamics of microclusters was found. This was necessary to determine the character of the formation and the stability conditions of the crystal structure. It wass shown that for clusters consisting of less than N˜103 atoms, as the cluster size decreases, the rms amplitudes grow much more rapidly than expected from the increase in the specific contribution of the surface. It is also established that an fcc structure of a free cluster, as a rule, contains twinning defects (nuclei of an hcp phase). One reason for the appearance of such defects is the so-called vertex instability (anomalously large oscillation amplitudes) of the atoms in coordination spheres.

Detecting Submicron Pattern Defects On Optical Photomasks Using An Enhanced El-3 Electron-Beam Lithography Tool

NASA Astrophysics Data System (ADS)

Simpson, R. A.; Davis, D. E.

1982-09-01

This paper describes techniques to detect submicron pattern defects on optical photomasks with an enhanced direct-write, electron-beam lithographic tool. EL-3 is a third generation, shaped spot, electron-beam lithography tool developed by IBM to fabricate semiconductor devices and masks. This tool is being upgraded to provide 100% inspection of optical photomasks for submicron pattern defects, which are subsequently repaired. Fixed-size overlapped spots are stepped over the mask patterns while a signal derived from the back-scattered electrons is monitored to detect pattern defects. Inspection does not require pattern recognition because the inspection scan patterns are derived from the original design data. The inspection spot is square and larger than the minimum defect to be detected, to improve throughput. A new registration technique provides the beam-to-pattern overlay required to locate submicron defects. The 'guard banding" of inspection shapes prevents mask and system tolerances from producing false alarms that would occur should the spots be mispositioned such that they only partially covered a shape being inspected. A rescanning technique eliminates noise-related false alarms and significantly improves throughput. Data is accumulated during inspection and processed offline, as required for defect repair. EL-3 will detect 0.5 um pattern defects at throughputs compatible with mask manufacturing.

Point Defect Properties of Cd(Zn)Te and TlBr for Room-Temperature Gamma Radiation Detectors

NASA Astrophysics Data System (ADS)

Lordi, Vincenzo

2013-03-01

The effects of various crystal defects in CdTe, Cd1-xZnxTe (CZT), and TlBr are critical for their performance as room-temperature gamma radiation detectors. We use predictive first principles theoretical methods to provide fundamental, atomic scale understanding of the defect properties of these materials to enable design of optimal growth and processing conditions, such as doping, annealing, and stoichiometry. Several recent cases will be reviewed, including (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties of CZT; (iii) point defect diffusion and binding related to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects--principally vacancies--on the intrinsic material properties of TlBr, particularly electronic and ionic conductivity; (v) tailored doping of TlBr to independently control the electronic and ionic conductivity; and (vi) the effects of metal impurities on the electronic properties and device performance of TlBr detectors. Prepared by LLNL under Contract DE-AC52-07NA27344 with support from the National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development NA-22.

Left-right correlation in coupled F-center defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Janesko, Benjamin G., E-mail: b.janesko@tcu.edu

This work explores how left-right correlation, a textbook problem in electronic structure theory, manifests in a textbook example of electrons trapped in crystal defects. I show that adjacent F-center defects in lithium fluoride display symptoms of “strong” left-right correlation, symptoms similar to those seen in stretched H{sub 2}. Simulations of UV/visible absorption spectra qualitatively fail to reproduce experiment unless left-right correlation is taken into account. This is of interest to both the electronic structure theory and crystal-defect communities. Theorists have a new well-behaved system to test their methods. Crystal-defect groups are cautioned that the approximations that successfully model single F-centersmore » may fail for adjacent F-centers.« less

Defect levels of semi-insulating CdMnTe:In crystals

NASA Astrophysics Data System (ADS)

Kim, K. H.; Bolotinikov, A. E.; Camarda, G. S.; Hossain, A.; Gul, R.; Yang, G.; Cui, Y.; Prochazka, J.; Franc, J.; Hong, J.; James, R. B.

2011-06-01

Using photoluminescence (PL) and current deep-level transient spectroscopy (I-DLTS), we investigated the electronic defects of indium-doped detector-grade CdMnTe:In (CMT:In) crystals grown by the vertical Bridgman method. We similarly analyzed CdZnTe:In (CZT:In) and undoped CdMnTe (CMT) crystals grown under the amount of same level of excess Te and/or indium doping level to detail the fundamental properties of the electronic defect structure more readily. Extended defects, existing in all the samples, were revealed by synchrotron white beam x-ray diffraction topography and scanning electron microscopy. The electronic structure of CMT is very similar to that of CZT, with shallow traps, A-centers, Cd vacancies, deep levels, and Te antisites. The 1.1-eV deep level, revealed by PL in earlier studies of CZT and CdTe, were attributed to dislocation-induced defects. In our I-DLTS measurements, the 1.1-eV traps showed different activation energies with applied bias voltage and an exponential dependence on the trap-filling time, which are typical characteristics of dislocation-induced defects. We propose a new defect-trap model for indium-doped CMT crystals.

Molecular level assessment of thermal transport and thermoelectricity in materials: From bulk alloys to nanostructures

NASA Astrophysics Data System (ADS)

Kinaci, Alper

The ability to manipulate material response to dynamical processes depends on the extent of understanding of transport properties and their variation with chemical and structural features in materials. In this perspective, current work focuses on the thermal and electronic transport behavior of technologically important bulk and nanomaterials. Strontium titanate is a potential thermoelectric material due to its large Seebeck coefficient. Here, first principles electronic band structure and Boltzmann transport calculations are employed in studying the thermoelectric properties of this material in doped and deformed states. The calculations verified that excessive carrier concentrations are needed for this material to be used in thermoelectric applications. Carbon- and boron nitride-based nanomaterials also offer new opportunities in many applications from thermoelectrics to fast heat removers. For these materials, molecular dynamics calculations are used to evaluate lattice thermal transport. To do this, first, an energy moment term is reformulated for periodic boundary conditions and tested to calculate thermal conductivity from Einstein relation in various systems. The influences of the structural details (size, dimensionality) and defects (vacancies, Stone-Wales defects, edge roughness, isotopic disorder) on the thermal conductivity of C and BN nanostructures are explored. It is observed that single vacancies scatter phonons stronger than other type of defects due to unsatisfied bonds in their structure. In pristine states, BN nanostructures have 4-6 times lower thermal conductivity compared to C counterparts. The reason of this observation is investigated on the basis of phonon group velocities, life times and heat capacities. The calculations show that both phonon group velocities and life times are smaller in BN systems. Quantum corrections are also discussed for these classical simulations. The chemical and structural diversity that could be attained by mixing hexagonal boron nitride and graphene provide further avenues for tuning thermal and electronic properties. In this work, the thermal conductivity of hybrid graphene/hexagonal-BN structures: stripe superlattices and BN (graphene) dots embedded in graphene (BN) are studied. The largest reduction in thermal conductivity is observed at 50% chemical mixture in dot superlattices. The dot radius appears to have little effect on the magnitude of reduction around large concentrations while smaller dots are more influential at dilute systems.

Density-functional theory molecular dynamics simulations of a-HfO2/a-SiO2/SiGe and a-HfO2/a-SiO2/Ge with a-SiO2 and a-SiO suboxide interfacial layers

NASA Astrophysics Data System (ADS)

Chagarov, Evgueni A.; Kavrik, Mahmut S.; Fang, Ziwei; Tsai, Wilman; Kummel, Andrew C.

2018-06-01

Comprehensive Density-Functional Theory (DFT) Molecular Dynamics (MD) simulations were performed to investigate interfaces between a-HfO2 and SiGe or Ge semiconductors with fully-stoichiometric a-SiO2 or sub-oxide SiO interlayers. The electronic structure of the selected stacks was calculated with a HSE06 hybrid functional. Simulations were performed before and after hydrogen passivation of residual interlayer defects. For the SiGe substrate with Ge termination prior to H passivation, the stacks with a-SiO suboxide interlayer (a-HfO2/a-SiO/SiGe) demonstrate superior electronic properties and wider band-gaps than the stacks with fully coordinated a-SiO2 interlayers (a-HfO2/a-SiO2/SiGe). After H passivation, most of the a-HfO2/a-SiO2/SiGe defects are passivated. To investigate effect of random placement of Si and Ge atoms additional simulations with a randomized SiGe slab were performed demonstrating improvement of electronic structure. For Ge substrates, before H passivation, the stacks with a SiO suboxide interlayer (a-HfO2/a-SiO/Ge) also demonstrate wider band-gaps than the stacks with fully coordinated a-SiO2 interlayers (a-HfO2/a-SiO2/Ge). However, even for a-HfO2/a-SiO/Ge, the Fermi level is shifted close to the conduction band edge (CBM) consistent with Fermi level pinning. Again, after H passivation, most of the a-HfO2/a-SiO2/Ge defects are passivated. The stacks with fully coordinated a-SiO2 interlayers have much stronger deformation and irregularity in the semiconductor (SiGe or Ge) upper layers leading to multiple under-coordinated atoms which create band-edge states and decrease the band-gap prior to H passivation.

Damage of composite structures: Detection technique, dynamic response and residual strength

NASA Astrophysics Data System (ADS)

Lestari, Wahyu

2001-10-01

Reliable and accurate health monitoring techniques can prevent catastrophic failures of structures. Conventional damage detection methods are based on visual or localized experimental methods and very often require prior information concerning the vicinity of the damage or defect. The structure must also be readily accessible for inspections. The techniques are also labor intensive. In comparison to these methods, health-monitoring techniques that are based on the structural dynamic response offers unique information on failure of structures. However, systematic relations between the experimental data and the defect are not available and frequently, the number of vibration modes needed for an accurate identification of defects is much higher than the number of modes that can be readily identified in the experiment. These motivated us to develop an experimental data based detection method with systematic relationships between the experimentally identified information and the analytical or mathematical model representing the defective structures. The developed technique use changes in vibrational curvature modes and natural frequencies. To avoid misinterpretation of the identified information, we also need to understand the effects of defects on the structural dynamic response prior to developing health-monitoring techniques. In this thesis work we focus on two type of defects in composite structures, namely delamination and edge notch like defect. Effects of nonlinearity due to the presence of defect and due to the axial stretching are studied for beams with delamination. Once defects are detected in a structure, next concern is determining the effects of the defects on the strength of the structure and its residual stiffness under dynamic loading. In this thesis, energy release rate due to dynamic loading in a delaminated structure is studied, which will be a foundation toward determining the residual strength of the structure.

Recombination driven vacancy motion - a mechanism of memristive switching in oxides

NASA Astrophysics Data System (ADS)

Shen, Xiao; Puzyrev, Yevgeniy S.; Pantelides, Sokrates T.

2014-03-01

Wide-band gap oxides with high O deficiencies are attractive memristive materials for applications. However, the details of the defect dynamics remain elusive, especially regarding what drives the defect motion to form the conducting state. While the external field is often cited as the driving force, we report an investigation of memristive switching in polycrystalline ZnO and propose a new mechanism. Using results from density functional theory calculations, we show that the motion of O vacancies during switching to the conductive state is not driven by the electric field, but by recombination of carriers at these vacancies, which transfers energy to the defects and greatly enhances their diffusion. Such mechanism originates from the large structural change of O vacancies upon capturing electrons. In addition, contrary to the hypothesis that memristive switching in polycrystalline materials is facilitated by the defect motion along the grain boundary (GB), we show in our system the vacancies move perpendicular to the GB, attaching and detaching from it during the switching process. We call it recombination driven vacancy breathing. This work is supported by NSF Grant DMR-1207241 and NSF XSEDE grant DMR-130121.

Unraveling the formation mechanism of graphitic nitrogen-doping in thermally treated graphene with ammonia

NASA Astrophysics Data System (ADS)

Li, Xiao-Fei; Lian, Ke-Yan; Liu, Lingling; Wu, Yingchao; Qiu, Qi; Jiang, Jun; Deng, Mingsen; Luo, Yi

2016-03-01

Nitrogen-doped graphene (N-graphene) has attractive properties that has been widely studied over the years. However, its possible formation process still remains unclear. Here, we propose a highly feasible formation mechanism of the graphitic-N doing in thermally treated graphene with ammonia by performing ab initio molecular dynamic simulations at experimental conditions. Results show that among the commonly native point defects in graphene, only the single vacancy 5-9 and divacancy 555-777 have the desirable electronic structures to trap N-containing groups and to mediate the subsequent dehydrogenation processes. The local structure of the defective graphene in combining with the thermodynamic and kinetic effect plays a crucial role in dominating the complex atomic rearrangement to form graphitic-N which heals the corresponding defect perfectly. The importance of the symmetry, the localized force field, the interaction of multiple trapped N-containing groups, as well as the catalytic effect of the temporarily formed bridge-N are emphasized, and the predicted doping configuration agrees well with the experimental observation. Hence, the revealed mechanism will be helpful for realizing the targeted synthesis of N-graphene with reduced defects and desired properties.

Effect of dynamic surface polarization on the oxidative stability of solvents in nonaqueous Li-O 2 batteries

NASA Astrophysics Data System (ADS)

Khetan, Abhishek; Pitsch, Heinz; Viswanathan, Venkatasubramanian

2017-09-01

Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the oxidative stability of nonaqueous electrolytes in high-energy density electrochemical systems such as the Li-O2 battery. On the basis of partially self-consistent first-principles Sc G W0 calculations, we systematically study how the electronic energy levels of four commonly used solvent molecules, namely, dimethylsulfoxide (DMSO), dimethoxyethane (DME), tetrahydrofuran (THF), and acetonitrile (ACN), renormalize when physisorbed on the different stable surfaces of Li2O2 , the main discharge product. Using band level alignment arguments, we propose that the difference between the solvent's highest occupied molecular orbital (HOMO) level and the surface's valence-band maximum (VBM) is a refined metric of oxidative stability. This metric and a previously used descriptor, solvent's gas phase HOMO level, agree quite well for physisorbed cases on pristine surfaces where ACN is oxidatively most stable followed by DME, THF, and DMSO. However, this effect is intrinsically linked to the surface chemistry of the solvent's interaction with the surface states and defects, and depends strongly on their nature. We conclusively show that the propensity of solvent molecules to oxidize will be significantly higher on Li2O2 surfaces with defects as compared to pristine surfaces. This suggests that the oxidative stability of a solvent is dynamic and is a strong function of surface electronic properties. Thus, while gas phase HOMO levels could be used for preliminary solvent candidate screening, a more refined picture of solvent stability requires mapping out the solvent stability as a function of the state of the surface under operating conditions.

Formation and field-driven dynamics of nematic spheroids.

PubMed

Fu, Fred; Abukhdeir, Nasser Mohieddin

2017-07-19

Unlike the canonical application of liquid crystals (LCs), LC displays, emerging technologies based on LC materials are increasingly leveraging the presence of nanoscale defects. The inherent nanoscale characteristics of LC defects present both significant opportunities as well as barriers for the application of this fascinating class of materials. Simulation-based approaches to the study of the effects of confinement and interface anchoring conditions on LC domains has resulted in significant progress over the past decade, where simulations are now able to access experimentally-relevant length scales while simultaneously capturing nanoscale defect structures. In this work, continuum simulations were performed in order to study the dynamics of micron-scale nematic LC spheroids of varying shape. Nematic spheroids are one of the simplest inherently defect-containing LC structures and are relevant to polymer-dispersed LC-based "smart" window technology. Simulation results include nematic phase formation and external field-switching dynamics of nematic spheroids ranging in shape from oblate to prolate. Results include both qualitative and quantitative insight into the complex coupling of nanoscale defect dynamics and structure transitions to micron-scale reorientation. Dynamic mechanisms are presented and related to structural transitions in LC defects present in the nematic domain. Domain-averaged metrics including order parameters and response times are determined for a range of experimentally-accessible electric field strengths. These results have both fundamental and technological relevance, in that increased understanding of LC dynamics in the presence of defects is a key barrier to continued advancement in the field.

Visible-blind and solar-blind detection induced by defects in AlGaN high electron mobility transistors

NASA Astrophysics Data System (ADS)

Armstrong, Andrew M.; Klein, Brianna; Allerman, Andrew A.; Douglas, Erica A.; Baca, Albert G.; Crawford, Mary H.; Pickrell, Greg W.; Sanchez, Carlos A.

2018-03-01

Visible- and solar-blind detection was demonstrated using Al0.45Ga0.55N/Al0.30Ga0.70N and Al0.85Ga0.25N/Al0.70Ga0.30N high electron mobility transistors (HEMTs), respectively. Peak responsivities (S) of 3.9 × 106 A/W in the saturation mode and 6.2 × 104 A/W in the pinch-off mode were observed for the visible-blind Al0.45Ga0.55N/Al0.30Ga0.70N HEMT, and a peak S of 4.9 × 104 A/W was observed for the solar-blind Al0.85Ga0.15N/Al0.70Ga0.30N HEMT in the saturation mode. Spectrally resolved photocurrent investigation indicated that sub-bandgap absorption by defect states was the primary origin of the HEMTs' photoresponse. Defect-mediated responsivity caused slow photocurrent rise and fall times, but electrical pulsing was used to improve the bandwidth at the cost of optical gain. Operating HEMTs in this dynamic mode achieved a 25 Hz bandwidth with S = 2.9 × 105 A/W in accumulation and S = 2.0 × 104 A/W in pinch-off for visible-blind detection and S = 5.1 × 103 A/W for solar-blind detection.

Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys

DOE PAGES

Zhang, Yanwen; Jin, Ke; Xue, Haizhou; ...

2016-08-01

We report that historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel setmore » of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. Finally, the insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.« less

Fundamental Studies and Development of III-N Visible LEDs for High-Power Solid-State Lighting Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dupuis, Russell

The goal of this program is to understand in a fundamental way the impact of strain, defects, polarization, and Stokes loss in relation to unique device structures upon the internal quantum efficiency (IQE) and efficiency droop (ED) of III-nitride (III-N) light-emitting diodes (LEDs) and to employ this understanding in the design and growth of high-efficiency LEDs capable of highly-reliable, high-current, high-power operation. This knowledge will be the basis for our advanced device epitaxial designs that lead to improved device performance. The primary approach we will employ is to exploit new scientific and engineering knowledge generated through the application of amore » set of unique advanced growth and characterization tools to develop new concepts in strain-, polarization-, and carrier dynamics-engineered and low-defect materials and device designs having reduced dislocations and improved carrier collection followed by efficient photon generation. We studied the effects of crystalline defect, polarizations, hole transport, electron-spillover, electron blocking layer, underlying layer below the multiplequantum- well active region, and developed high-efficiency and efficiency-droop-mitigated blue LEDs with a new LED epitaxial structures. We believe new LEDs developed in this program will make a breakthrough in the development of high-efficiency high-power visible III-N LEDs from violet to green spectral region.« less

Point defects in Cd(Zn)Te and TlBr: Theory

NASA Astrophysics Data System (ADS)

Lordi, Vincenzo

2013-09-01

The effects of various crystal defects on the performances of CdTe, CdZnxTe (CZT), and TlBr for room-temperature high-energy radiation detection are examined using first-principles theoretical methods. The predictive, parameter-free, atomistic approaches used provide fundamental understanding of defect properties that are difficult to measure and also allow rapid screening of possibilities for material engineering, such as optimal doping and annealing conditions. Several recent examples from the author's work are reviewed, including: (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties in CZT; (iii) point defect diffusion and binding leading to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects—principally vacancies—on the intrinsic material properties of TlBr, particularly its electronic and ionic conductivity; and (v) a study on doping TlBr to independently control the electronic and ionic conductivity.

Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

DOE PAGES

Liu, Yuanyue; Xiao, Hai; Goddard, William A.

2016-04-21

Two-dimensional (2D) halide perovskites are emerging as promising candidates for nanoelectronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact material properties. In contrast to other popular 2D semiconductors (e.g., transition metal dichalcogenides MX 2) for which defects typically induce harmful traps, we show that the electronic activities of defects in 2D perovskites are significantly tunable. For example, even with a fixed lattice orientation one can change the synthesis conditions to convert a line defect (edge or grain boundary) from electron acceptor to inactive site without deep gapmore » states. Here, we show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX 2. The donors tend to have high formation energies and the harmful defects are difficult to form at a low halide chemical potential. Thus, we unveil unique properties of defects in 2D perovskites and suggest practical routes to improve them.« less

Optimizing surface defects for atomic-scale electronics: Si dangling bonds

NASA Astrophysics Data System (ADS)

Scherpelz, Peter; Galli, Giulia

2017-07-01

Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer dangling bond (DB) defects on hydrogenated Si(100) surfaces, which give rise to isolated impurity states that can be used in atomic-scale devices. In particular, we show that sample thickness and biaxial strain can serve as control parameters to design the electronic properties of DB defects. While in thick Si samples the neutral DB state is resonant with bulk valence bands, ultrathin samples (1-2 nm) lead to an isolated impurity state in the gap; similar behavior is seen for DB pairs and DB wires. Strain further isolates the DB from the valence band, with the response to strain heavily dependent on sample thickness. These findings suggest new methods for tuning the properties of defects on surfaces for electronic and quantum information applications. Finally, we present a consistent and unifying interpretation of many results presented in the literature for DB defects on hydrogenated silicon surfaces, rationalizing apparent discrepancies between different experiments and simulations.

Electronic excitations and defects in fluoroperovskite LiBaF3

NASA Astrophysics Data System (ADS)

Springis, Maris; Brikmane, Liga; Tale, Ivar; Kulis, Peteris

2003-08-01

A survey of the present situation with respect to knowledge of lattice defects, electronic excitations, such as excitons and localized excitons, as well as energy storage and transfer phenomena in LiBaF3 crystals is given. Both phenomenological models and experimental interpretations of optical absorption bands, tentatively associated with F-type (electron) centers created by X-ray or electron irradiation, is reviewed. Interpretation of three radiative processes (super-fast core-valence transitions, slow trapped exciton luminescence and luminescence of structure defects) observed in undoped LiBaF3 crystals is analyzed with respect to practical application. Attention is paid to the behavior of ultraviolet emission so far ascribed to self-trapped exciton luminescence and also observed as a result of electron recombination with localized hole at various temperatures (even at room temperature), depending on crystal purity and growth conditions. Finally, some aspects of ionic processes in thermal relaxation of defects are pointed to.

Intrinsic electronic defects and multiple-atom processes in the oxidic semiconductor Ga2O3

NASA Astrophysics Data System (ADS)

Schmeißer, Dieter; Henkel, Karsten

2018-04-01

We report on the electronic structure of gallium oxide (Ga2O3) single crystals as studied by resonant photoelectron spectroscopy (resPES). We identify intrinsic electronic defects that are formed by mixed-atomic valence states. We differentiate three coexisting defect states that differ in their electronic correlation energy and their spatial localization lengths. Their relative abundance is described by a fractional ionicity with covalent and ionic bonding contributions. For Ga2O3, our analyses of the resPES data enable us to derive two main aspects: first, experimental access is given to determine the ionicity based on the original concepts of Pauling and Phillips. Second, we report on multi-atomic energy loss processes in the Ga2p core level and X-ray absorption data. The two experimental findings can be explained consistently in the same context of mixed-atomic valence states and intrinsic electronic defects.

Unified computational model of transport in metal-insulating oxide-metal systems

NASA Astrophysics Data System (ADS)

Tierney, B. D.; Hjalmarson, H. P.; Jacobs-Gedrim, R. B.; Agarwal, Sapan; James, C. D.; Marinella, M. J.

2018-04-01

A unified physics-based model of electron transport in metal-insulator-metal (MIM) systems is presented. In this model, transport through metal-oxide interfaces occurs by electron tunneling between the metal electrodes and oxide defect states. Transport in the oxide bulk is dominated by hopping, modeled as a series of tunneling events that alter the electron occupancy of defect states. Electron transport in the oxide conduction band is treated by the drift-diffusion formalism and defect chemistry reactions link all the various transport mechanisms. It is shown that the current-limiting effect of the interface band offsets is a function of the defect vacancy concentration. These results provide insight into the underlying physical mechanisms of leakage currents in oxide-based capacitors and steady-state electron transport in resistive random access memory (ReRAM) MIM devices. Finally, an explanation of ReRAM bipolar switching behavior based on these results is proposed.

The electronic transport properties of defected bilayer sliding armchair graphene nanoribbons

NASA Astrophysics Data System (ADS)

Mohammadi, Amin; Haji-Nasiri, Saeed

2018-04-01

By applying non-equilibrium Green's functions (NEGF) in combination with tight-binding (TB) model, we investigate and compare the electronic transport properties of perfect and defected bilayer armchair graphene nanoribbons (BAGNRs) under finite bias. Two typical defects which are placed in the middle of top layer (i.e. single vacancy (SV) and stone wale (SW) defects) are examined. The results reveal that in both perfect and defected bilayers, the maximum current refers to β-AB, AA and α-AB stacking orders, respectively, since the intermolecular interactions are stronger in them. Moreover it is observed that a SV decreases the current in all stacking orders, but the effects of a SW defect is nearly unpredictable. Besides, we introduced a sequential switching behavior and the effects of defects on the switching performance is studied as well. We found that a SW defect can significantly improve the switching behavior of a bilayer system. Transmission spectrum, band structure, molecular energy spectrum and molecular projected self-consistent Hamiltonian (MPSH) are analyzed subsequently to understand the electronic transport properties of these bilayer devices which can be used in developing nano-scale bilayer systems.

Transmission Electron Microscopy of Minerals and Rocks

NASA Astrophysics Data System (ADS)

McLaren, Alex C.

1991-04-01

Of the many techniques that have been applied to the study of crystal defects, none has contributed more to our understanding of their nature and influence on the physical and chemical properties of crystalline materials than transmission electron microscopy (TEM). TEM is now used extensively by an increasing number of earth scientists for direct observation of defect microstructures in minerals and rocks. Transmission Electron Microscopy of Rocks and Minerals is an introduction to the principles of the technique and is the only book to date on the subject written specifically for geologists and mineralogists. The first part of the book deals with the essential physics of the transmission electron microscope and presents the basic theoretical background required for the interpretation of images and electron diffraction patterns. The final chapters are concerned with specific applications of TEM in mineralogy and deal with such topics as planar defects, intergrowths, radiation-induced defects, dislocations and deformation-induced microstructures. The examples cover a wide range of rock-forming minerals from crustal rocks to those in the lower mantle, and also take into account the role of defects in important mineralogical and geological processes.

Thermal buckling behavior of defective CNTs under pre-load: A molecular dynamics study.

PubMed

Mehralian, Fahimeh; Tadi Beni, Yaghoub; Kiani, Yaser

2017-05-01

Current study is concentrated on the extraordinary properties of defective carbon nanotubes (CNTs). The role of vacancy defects in thermal buckling response of precompressed CNTs is explored via molecular dynamics (MD) simulations. Defective CNTs are initially compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. Comprehensive study is implemented on both armchair and zigzag CNTs with different vacancy defects including monovacancy, symmetric bivacancy and asymmetric bivacancy. The results reveal that defects have a pronounced impact on the buckling behavior of CNTs; interestingly, defective CNTs under compressive pre-load show higher resistance to thermal buckling than pristine ones. In the following, the buckling response of defective CNTs is shown to be dependent on the vacancy defects, location of defects and chirality. Copyright © 2017 Elsevier Inc. All rights reserved.

Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

NASA Astrophysics Data System (ADS)

Lyu, Dandan; Li, Shaofan

2017-10-01

Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

Production and aging of paramagnetic point defects in P-doped floating zone silicon irradiated with high fluence 27 MeV electrons

NASA Astrophysics Data System (ADS)

Joita, A. C.; Nistor, S. V.

2018-04-01

Enhancing the long term stable performance of silicon detectors used for monitoring the position and flux of the particle beams in high energy physics experiments requires a better knowledge of the nature, stability, and transformation properties of the radiation defects created over the operation time. We report the results of an electron spin resonance investigation in the nature, transformation, and long term stability of the irradiation paramagnetic point defects (IPPDs) produced by high fluence (2 × 1016 cm-2), high energy (27 MeV) electrons in n-type, P-doped standard floating zone silicon. We found out that both freshly irradiated and aged (i.e., stored after irradiation for 3.5 years at 250 K) samples mainly contain negatively charged tetravacancy and pentavacancy defects in the first case and tetravacancy defects in the second one. The fact that such small cluster vacancy defects have not been observed by irradiation with low energy (below 5 MeV) electrons, but were abundantly produced by irradiation with neutrons, strongly suggests the presence of the same mechanism of direct formation of small vacancy clusters by irradiation with neutrons and high energy, high fluence electrons, in agreement with theoretical predictions. Differences in the nature and annealing properties of the IPPDs observed between the 27 MeV electrons freshly irradiated, and irradiated and aged samples were attributed to the presence of a high concentration of divacancies in the freshly irradiated samples, defects which transform during storage at 250 K through diffusion and recombination processes.

Negligible Electronic Interaction between Photoexcited Electron–Hole Pairs and Free Electrons in Phosphorus–Boron Co-Doped Silicon Nanocrystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Limpens, Rens; Fujii, Minoru; Neale, Nathan R.

Phosphorus (P) and boron (B) co-doped Si nanocrystals (NCs) have raised interest in the optoelectronic industry due to their electronic tunability, optimal carrier multiplication properties, and straightforward dispersibility in polar solvents. Yet a basic understanding of the interaction of photoexcited electron-hole (e-h) pairs with new physical features that are introduced by the co-doping process (free carriers, defect states, and surface chemistry) is missing. Here, we present the first study of the ultrafast carrier dynamics in SiO2-embedded P-B co-doped Si NC ensembles using induced absorption spectroscopy through a two-step approach. First, the induced absorption data show that the large fraction ofmore » the dopants residing on the NC surface slows down carrier relaxation dynamics within the first 20 ps relative to intrinsic (undoped) Si NCs, which we interpret as enhanced surface passivation. On longer time-scales (picosecond to nanosecond regime), we observe a speeding up of the carrier relaxation dynamics and ascribe it to doping-induced trap states. This argument is deduced from the second part of the study, where we investigate multiexciton interactions. From a stochastic modeling approach we show that localized carriers, which are introduced by the P or B dopants, have minor electronic interactions with the photoexcited e-h pairs. This is understood in light of the strong localization of the introduced carriers on their original P- or B-dopant atoms, due to the strong quantum confinement regime in these relatively small NCs (<6 nm).« less

Negligible Electronic Interaction between Photoexcited Electron–Hole Pairs and Free Electrons in Phosphorus–Boron Co-Doped Silicon Nanocrystals

DOE PAGES

Limpens, Rens; Fujii, Minoru; Neale, Nathan R.; ...

2018-02-28

Phosphorus (P) and boron (B) co-doped Si nanocrystals (NCs) have raised interest in the optoelectronic industry due to their electronic tunability, optimal carrier multiplication properties, and straightforward dispersibility in polar solvents. Yet a basic understanding of the interaction of photoexcited electron-hole (e-h) pairs with new physical features that are introduced by the co-doping process (free carriers, defect states, and surface chemistry) is missing. Here, we present the first study of the ultrafast carrier dynamics in SiO2-embedded P-B co-doped Si NC ensembles using induced absorption spectroscopy through a two-step approach. First, the induced absorption data show that the large fraction ofmore » the dopants residing on the NC surface slows down carrier relaxation dynamics within the first 20 ps relative to intrinsic (undoped) Si NCs, which we interpret as enhanced surface passivation. On longer time-scales (picosecond to nanosecond regime), we observe a speeding up of the carrier relaxation dynamics and ascribe it to doping-induced trap states. This argument is deduced from the second part of the study, where we investigate multiexciton interactions. From a stochastic modeling approach we show that localized carriers, which are introduced by the P or B dopants, have minor electronic interactions with the photoexcited e-h pairs. This is understood in light of the strong localization of the introduced carriers on their original P- or B-dopant atoms, due to the strong quantum confinement regime in these relatively small NCs (<6 nm).« less

A defect-driven diagnostic method for machine tool spindles

PubMed Central

Vogl, Gregory W.; Donmez, M. Alkan

2016-01-01

Simple vibration-based metrics are, in many cases, insufficient to diagnose machine tool spindle condition. These metrics couple defect-based motion with spindle dynamics; diagnostics should be defect-driven. A new method and spindle condition estimation device (SCED) were developed to acquire data and to separate system dynamics from defect geometry. Based on this method, a spindle condition metric relying only on defect geometry is proposed. Application of the SCED on various milling and turning spindles shows that the new approach is robust for diagnosing the machine tool spindle condition. PMID:28065985

Orientational order of motile defects in active nematics

DOE PAGES

DeCamp, Stephen J.; Redner, Gabriel S.; Baskaran, Aparna; ...

2015-08-17

The study of equilibrium liquid crystals has led to fundamental insights into the nature of ordered materials, as well as many practical applications such as display technologies. Active nematics are a fundamentally different class of liquid crystals, which are driven away from equilibrium by the autonomous motion of their constituent rodlike particles. This internally-generated activity powers the continuous creation and annihilation of topological defects, leading to complex streaming flows whose chaotic dynamics appear to destroy long-range order. Here, we study these dynamics in experimental and computational realizations of active nematics. By tracking thousands of defects over centimeter distances in microtubule-basedmore » active nematics, we identify a non-equilibrium phase characterized by system-spanning orientational order of defects. This emergent order persists over hours despite defect lifetimes of only seconds. Lastly, similar dynamical structures are observed in coarse-grained simulations, suggesting that defect-ordered phases are a generic feature of active nematics.« less

Characterization of Local Carrier Dynamics in AlN and AlGaN Films using High Spatial- and Time-resolution Cathodoluminescence Spectroscopy

DTIC Science & Technology

2012-10-12

21/2012 Abstract: In order to assess the impacts of structural and point defects on the local carrier (exciton) recombination dynamics in...quantitatively understood as functions of structural / point defect and impurity concentrations (crystal imperfections). However, only few papers [5...NOTES 14. ABSTRACT In order to assess the impacts of structural and point defects on the local carrier (exciton) recombination dynamics in wide bandgap

Revealing the ultrafast charge carrier dynamics in organo metal halide perovskite solar cell materials using time resolved THz spectroscopy

NASA Astrophysics Data System (ADS)

Ponseca, C. S., Jr.; Sundström, V.

2016-03-01

Ultrafast charge carrier dynamics in organo metal halide perovskite has been probed using time resolved terahertz (THz) spectroscopy (TRTS). Current literature on its early time characteristics is unanimous: sub-ps charge carrier generation, highly mobile charges and very slow recombination rationalizing the exceptionally high power conversion efficiency for a solution processed solar cell material. Electron injection from MAPbI3 to nanoparticles (NP) of TiO2 is found to be sub-ps while Al2O3 NPs do not alter charge dynamics. Charge transfer to organic electrodes, Spiro-OMeTAD and PCBM, is sub-ps and few hundreds of ps respectively, which is influenced by the alignment of energy bands. It is surmised that minimizing defects/trap states is key in optimizing charge carrier extraction from these materials.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

NASA Astrophysics Data System (ADS)

Hu, Wanbiao; Liu, Yun; Withers, Ray L.; Frankcombe, Terry J.; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO2 rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 104) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that ‘triangular’ In23+VO••Ti3+ and ‘diamond’ shaped Nb25+Ti3+ATi (A  =  Ti3+/In3+/Ti4+) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO2. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials.

PubMed

Hu, Wanbiao; Liu, Yun; Withers, Ray L; Frankcombe, Terry J; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO₂ rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 10(4)) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that 'triangular' In₂(3+)Vo(••)Ti(3+) and 'diamond' shaped Nb₂(5+)Ti(3+)A(Ti) (A = Ti(3+)/In(3+)/Ti(4+)) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO₂. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

DOE PAGES

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; ...

2017-01-06

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV andmore » 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV andmore » 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; Shin, S. J.; Shao, L.; Kucheyev, S. O.

2017-01-01

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10-0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV and 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.

Simulating Excitons in MoS2 with Time-Dependent Density Functional Theory

NASA Astrophysics Data System (ADS)

Flamant, Cedric; Kolesov, Grigory; Kaxiras, Efthimios

Monolayer molybdenum disulfide, owing to its graphene-like two-dimensional geometry whilst still having a finite bandgap, is a material of great interest in condensed matter physics and for potential application in electronic devices. In particular, MoS2 exhibits significant excitonic effects, a desirable quality for fundamental many-body research. Time-dependent density functional theory (TD-DFT) allows us to simulate dynamical effects as well as temperature-based effects in a natural way given the direct treatment of the time evolution of the system. We present a TD-DFT study of monolayer MoS2 exciton dynamics, examining various qualitative and quantitative predictions in pure samples and in the presence of defects. In particular, we generate an absorption spectrum through simulated pulse excitation for comparison to experiment and also analyze the response of the exciton in an external electric field.In this work we also discuss the electronic structure of the exciton in MoS2 with and without vacancies.

Electronic excitations in shocked nitromethane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reed, Evan J.; Joannopoulos, J. D.; Fried, Laurence E.

2000-12-15

The nature of electronic excitations in crystalline solid nitromethane under conditions of shock loading and static compression are examined. Density-functional theory calculations are used to determine the crystal bandgap under hydrostatic stress, uniaxial strain, and shear strain. Bandgap lowering under uniaxial strain due to molecular defects and vacancies is considered. Ab initio molecular-dynamics simulations are done of all possible nearest-neighbor collisions at a shock front, and of crystal shearing along a sterically hindered slip plane. In all cases, the bandgap is not lowered enough to produce a significant population of excited states in the crystal. The nearly free rotation ofmore » the nitromethane methyl group and localized nature of the highest occupied molecular orbital and lowest unoccupied molecular orbital states play a role in this result. Dynamical effects have a more significant effect on the bandgap than static effects, but relative molecule velocities in excess of 6 km/s are required to produce a significant thermal population of excited states.« less

Fault detection monitor circuit provides ''self-heal capability'' in electronic modules - A concept

NASA Technical Reports Server (NTRS)

Kennedy, J. J.

1970-01-01

Self-checking technique detects defective solid state modules used in electronic test and checkout instrumentation. A ten bit register provides failure monitor and indication for 1023 comparator circuits, and the automatic fault-isolation capability permits the electronic subsystems to be repaired by replacing the defective module.

Exciton transport in π-conjugated polymers with conjugation defects.

PubMed

Meng, Ruixuan; Li, Yuan; Li, Chong; Gao, Kun; Yin, Sun; Wang, Luxia

2017-09-20

In π-conjugated polymers for photovoltaic applications, intrinsic conjugation defects are known to play crucial roles in impacting exciton transport after photoexcitation. However, the understanding of the associated microscopic processes still remains limited. Here, we present a theoretical investigation of the effects of different conjugation defects on the dynamics of exciton transport in two linearly coupled poly(p-phenylene vinylene) (PPV) molecules. The model system is constructed by employing an extended version of the Su-Schrieffer-Heeger model and the exciton behaviors are simulated by means of a quantum nonadiabatic dynamics. We identify two types of conjugation defects, i.e., weakening conjugation and strengthening conjugation, which are demonstrated to play different roles in impacting the dynamics of exciton transport in the system. The weakening conjugation acts as an energy well inclined to trap a moving exciton, while the strengthening conjugation acts as an energy barrier inclined to block the exciton. We also systematically simulate both intrachain and interchain dynamics of exciton transport, and find that an exciton could experience a "short-time delaying", "trapping", "blocking", or "hopping" process, which is determined by the defect type, strength, and position. These findings provide a microscopic understanding of how the exciton transport dynamics can be impacted by conjugation defects in an actual polymer system.

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

NASA Astrophysics Data System (ADS)

Lany, Stephan

2018-02-01

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

DOE PAGES

Lany, Stephan

2018-02-21

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lany, Stephan

The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Enhanced damage resistance and novel defect structure of CrFeCoNi under in situ electron irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Mo -Rigen; Wang, Shuai; Jin, Ke

Defect production and growth in CrFeCoNi, a single-phase concentrated solid solution alloy, is characterized using in situ electron irradiation inside a transmission electron microscope operated at 400–1250 kV and 400 °C. All observed defects are interstitial-type, either elliptical Frank loops or polygonal (mostly rhombus) perfect loops. Both forms of loops in CrFeCoNi exhibit a sublinear power law of growth that is > 40 times slower than the linear defect growth in pure Ni. Lastly, this result shows how compositional complexity impacts the production of Frenkel pairs and the agglomeration of interstitials into loops, and, thus, enhances the radiation tolerance.

Enhanced damage resistance and novel defect structure of CrFeCoNi under in situ electron irradiation

DOE PAGES

He, Mo -Rigen; Wang, Shuai; Jin, Ke; ...

2016-07-25

Defect production and growth in CrFeCoNi, a single-phase concentrated solid solution alloy, is characterized using in situ electron irradiation inside a transmission electron microscope operated at 400–1250 kV and 400 °C. All observed defects are interstitial-type, either elliptical Frank loops or polygonal (mostly rhombus) perfect loops. Both forms of loops in CrFeCoNi exhibit a sublinear power law of growth that is > 40 times slower than the linear defect growth in pure Ni. Lastly, this result shows how compositional complexity impacts the production of Frenkel pairs and the agglomeration of interstitials into loops, and, thus, enhances the radiation tolerance.

Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers

NASA Astrophysics Data System (ADS)

Yan, Huang; Ziyu, Hu; Xu, Gong; Xiaohong, Shao

2018-01-01

The structural, electronic and photocatalytic properties of five vacancy-containing 2D BiI3 monolayers are investigated by the first-principle calculations. The electronic structures show that the five structures are stable and have comparable binding energies to that of the pristine BiI3 monolayer, and the defects can tune the band gaps. Optical spectra indicate that the five structures retain high absorption capacity for visible light. The spin-orbit coupling (SOC) effect is found to play an important role in the band edge of defective structures, and the VBi and VBi-I3 defective BiI3 monolayers can make absolute band edges straddle water redox potentials more easily.

Modeling of dislocation channel width evolution in irradiated metals

DOE PAGES

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2017-11-08

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Modeling of dislocation channel width evolution in irradiated metals

NASA Astrophysics Data System (ADS)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2018-02-01

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

Modeling of dislocation channel width evolution in irradiated metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Enhancement of spin polarization induced by Coulomb on-site repulsion between localized pz electrons in graphene embedded with line defects.

PubMed

Ren, Ji-Chang; Wang, Zhigang; Zhang, Rui-Qin; Ding, Zejun; Van Hove, Michel A

2015-11-11

It is well known that the effect of Coulomb on-site repulsion can significantly alter the physical properties of the systems that contain localized d and/or f electrons. However, little attention has been paid to the Coulomb on-site repulsion between localized p electrons. In this study, we demonstrated that Coulomb on-site repulsion between localized pz electrons also plays an important role in graphene embedded with line defects. It is shown that the magnetism of the system largely depends on the choice of the effective Coulomb on-site parameter Ueff. Ueff at the edges of the defect enhances the exchange splitting, which increases the magnetic moment and stabilizes a ferromagnetic state of the system. In contrast, Ueff at the center of the defect weakens the spin polarization of the system. The behavior of the magnetism is explained with the Stoner criterion and the charge accumulation at the edges of the defect. Based on the linear response approach, we estimate reasonable values of Ueff to be 2.55 eV (2.3 eV) at the center (edges) of the defects. More importantly, using a DFT+U+J method, we find that exchange interactions between localized p electrons also play an important role in the spin polarization of the system. These results imply that Coulomb on-site repulsion is necessary to describe the strong interaction between localized pz electrons of carbon related materials.

Atomic Resolution Imaging of Nanoscale Chemical Expansion in PrxCe1-xO2-δ during In Situ Heating.

PubMed

Swallow, Jessica G; Lee, Ja Kyung; Defferriere, Thomas; Hughes, Gareth M; Raja, Shilpa N; Tuller, Harry L; Warner, Jamie H; Van Vliet, Krystyn J

2018-02-27

Thin film nonstoichiometric oxides enable many high-temperature applications including solid oxide fuel cells, actuators, and catalysis. Large concentrations of point defects (particularly, oxygen vacancies) enable fast ionic conductivity or gas exchange kinetics in these materials but also manifest as coupling between lattice volume and chemical composition. This chemical expansion may be either detrimental or useful, especially in thin film devices that may exhibit enhanced performance through strain engineering or decreased operating temperatures. However, thin film nonstoichiometric oxides can differ from bulk counterparts in terms of operando defect concentrations, transport properties, and mechanical properties. Here, we present an in situ investigation of atomic-scale chemical expansion in Pr x Ce 1-x O 2-δ (PCO), a mixed ionic-electronic conducting oxide relevant to electrochemical energy conversion and high-temperature actuation. Through a combination of electron energy loss spectroscopy and transmission electron microscopy with in situ heating, we characterized chemical strains and changes in oxidation state in cross sections of PCO films grown on yttria-stabilized zirconia (YSZ) at temperatures reaching 650 °C. We quantified, both statically and dynamically, the nanoscale chemical expansion induced by changes in PCO redox state as a function of position and direction relative to the film-substrate interface. Additionally, we observed dislocations at the film-substrate interface, as well as reduced cation localization to threading defects within PCO films. These results illustrate several key aspects of atomic-scale structure and mechanical deformation in nonstoichiometric oxide films that clarify distinctions between films and bulk counterparts and that hold several implications for operando chemical expansion or "breathing" of such oxide films.

Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

PubMed Central

Huang, Pei-Hsing; Lu, Chi-Ming

2014-01-01

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature (θ D) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

Enhanced healing of rat calvarial critical size defect with selenium-doped lamellar biocomposites.

PubMed

Wang, Yanhua; Lv, Peng; Ma, Zhe; Zhang, Jingcheng

2013-10-01

A 3D porous lamellar selenium-containing nano-hydroxyapatite (SeHAN)/chitosan (CS) biocomposite was synthesized. The selenium-containing hydroxyapatite (HA) grains of 150~200 nm in length and 20~30 nm in width were observed by dynamic light scattering and transmission electron microscopy. A combination of X-ray diffraction, Fourier-transform infrared spectroscopy, and SEM indicated that HA particles were uniformly dispersed in chitosan matrix and there was a chemical interaction between chitosan and HA. Then, a standard critical size calvarial bone defect was created in Wistar rats. In group 1, no implant was made in the defect. In groups 2 and 3, HA nanoparticles (HAN)/CS biocomposite and SeHAN/CS biocomposite were implanted into the defect, respectively. After 4 weeks, the histological assessment clearly exhibited no significant changes, only found some living cells anchored in the periphery of the implants. After 8 and 12 weeks, most newly formed osteoid tissue was found in the SeHAN/CS implant group. Additionally, the newly formed osteoid tissue, both at the edge and in the center of implants, was bioactive and neovascularized. Microfocus computerized tomography measurements also confirmed the much better quality of the newly formed bone tissue in SeHAN/CS implant group than that in HAN/CS implant group (p < 0.01). Collectively, the SeHAN/CS biocomposite, as a bioactive bone grafting substitute, significantly enhanced the repair of bone defect.

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene

DOE PAGES

Park, Yeonggu; Choi, Jin Sik; Choi, Taekjib; ...

2015-03-24

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO₂/Si substrates using transverse shear microscope.more » We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.« less

Configuration of ripple domains and their topological defects formed under local mechanical stress on hexagonal monolayer graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Yeonggu; Choi, Jin Sik; Choi, Taekjib

Ripples in graphene are extensively investigated because they ensure the mechanical stability of two-dimensional graphene and affect its electronic properties. They arise from spontaneous symmetry breaking and are usually manifested in the form of domains with long-range order. It is expected that topological defects accompany a material exhibiting long-range order, whose functionality depends on characteristics of domains and topological defects. However, there remains a lack of understanding regarding ripple domains and their topological defects formed on monolayer graphene. Here we explore configuration of ripple domains and their topological defects in exfoliated monolayer graphenes on SiO₂/Si substrates using transverse shear microscope.more » We observe three-color domains with three different ripple directions, which meet at a core. Furthermore, the closed domain is surrounded by an even number of cores connected together by domain boundaries, similar to topological vortex and anti-vortex pairs. In addition, we have found that axisymmetric three-color domains can be induced around nanoparticles underneath the graphene. This fascinating configuration of ripple domains may result from the intrinsic hexagonal symmetry of two-dimensional graphene, which is supported by theoretical simulation using molecular dynamics. Our findings are expected to play a key role in understanding of ripple physics in graphene and other two-dimensional materials.« less

Origin of n-type conductivity in two-dimensional InSe: In atoms from surface adsorption and van der Waals gap

NASA Astrophysics Data System (ADS)

Wang, Hui; Shi, Jun-jie; Huang, Pu; Ding, Yi-min; Wu, Meng; Cen, Yu-lang; Yu, Tongjun

2018-04-01

Recently, two-dimensional (2D) InSe nanosheet becomes a promising material for electronic and optoelectronic nano-devices due to its excellent electron transport, wide bandgap tunability and good metal contact. The inevitable native point defects are essential in determining its characteristics and device performance. Here we investigate the defect formation energy and thermodynamic transition levels for the most important native defects and clarify the physical origin of n-type conductivity in unintentionally doped 2D InSe by using the powerful first-principles calculations. We find that both surface In adatom and Se vacancy are the key defects, and the In adatom, donated 0.65 electrons to the host, causes the n-type conductivity in monolayer InSe under In-rich conditions. For bilayer or few-layer InSe, the In interstitial within the van der Waals gap, transferred 0.68 electrons to InSe, is found to be the most stable donor defect, which dominates the n-type character. Our results are significant for understanding the defect nature of 2D InSe and improving the related nano-device performance.

Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

NASA Astrophysics Data System (ADS)

Zhang, Yan; Hao, Huilian; Wang, Linlin

2016-12-01

Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k0) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k0 values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k0 valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

DOE PAGES

Maughan, Annalise E.; Ganose, Alex M.; Candia, Andrew M.; ...

2017-11-30

The advantageous performance of hybrid organic-inorganic perovskite halide semiconduc- tors in optoelectronic applications motivates studies of their fundamental crystal-chemistry. In particular, recent studies have sought to understand how dipolar, dynamic, and organic cations, such as methylammonium (CH 3 NH 3 + ) and formamidinium (CH(NH 2 ) 2 + ) affect physical properties such as light absorption and charge transport. Here, to probe the influence of organic- inorganic coupling on charge transport, we have prepared the series of vacancy-ordered double perovskite derivatives, A 2SnI 6, where A = Cs +, CH 3NH 3 +, and CH(NH 2) 2 +. Despitemore » nearly identical cubic structures by powder X-ray diffraction, replacement of Cs + with CH 3NH 3 + or CH(NH 2) 2 + reduces conductivity through a reduction in both carrier concentration and carrier mobility. We attribute the trends in electronic behavior to anharmonic lattice dynamics from the formation of hydrogen bonds that yield coupled organic-inorganic dynamics. This anharmonicity manifests as asymmetry of the inter-octahedral I-I pair correlations in the X-ray pair distribution function of the hybrid compounds, which can be modeled by large atomistic ensembles with random rotations of rigid [SnI 6] octahedral units. The presence of soft, anharmonic lattice dynamics holds implications for electron-phonon interactions, as supported by calculation of electron-phonon coupling strength that indicates the formation of more tightly-bound polarons and reduced electron mobilities with increasing cation size. Finally, by exploiting the relatively decoupled nature of the octahedral units in these defect-ordered perovskite variants, we can interrogate the impact of organic-inorganic coupling and lattice anharmonicity on the charge transport behavior of hybrid perovskite halide semiconductors.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maughan, Annalise E.; Ganose, Alex M.; Candia, Andrew M.

The advantageous performance of hybrid organic-inorganic perovskite halide semiconduc- tors in optoelectronic applications motivates studies of their fundamental crystal-chemistry. In particular, recent studies have sought to understand how dipolar, dynamic, and organic cations, such as methylammonium (CH 3 NH 3 + ) and formamidinium (CH(NH 2 ) 2 + ) affect physical properties such as light absorption and charge transport. Here, to probe the influence of organic- inorganic coupling on charge transport, we have prepared the series of vacancy-ordered double perovskite derivatives, A 2SnI 6, where A = Cs +, CH 3NH 3 +, and CH(NH 2) 2 +. Despitemore » nearly identical cubic structures by powder X-ray diffraction, replacement of Cs + with CH 3NH 3 + or CH(NH 2) 2 + reduces conductivity through a reduction in both carrier concentration and carrier mobility. We attribute the trends in electronic behavior to anharmonic lattice dynamics from the formation of hydrogen bonds that yield coupled organic-inorganic dynamics. This anharmonicity manifests as asymmetry of the inter-octahedral I-I pair correlations in the X-ray pair distribution function of the hybrid compounds, which can be modeled by large atomistic ensembles with random rotations of rigid [SnI 6] octahedral units. The presence of soft, anharmonic lattice dynamics holds implications for electron-phonon interactions, as supported by calculation of electron-phonon coupling strength that indicates the formation of more tightly-bound polarons and reduced electron mobilities with increasing cation size. Finally, by exploiting the relatively decoupled nature of the octahedral units in these defect-ordered perovskite variants, we can interrogate the impact of organic-inorganic coupling and lattice anharmonicity on the charge transport behavior of hybrid perovskite halide semiconductors.« less

Characterizing water-metal interfaces and machine learning potential energy surfaces

NASA Astrophysics Data System (ADS)

Ryczko, Kevin

In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

Low-Dimensional Materials for Optoelectronic and Bioelectronic Applications

NASA Astrophysics Data System (ADS)

Hong, Tu

In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

Length-scale and strain rate-dependent mechanism of defect formation and fracture in carbon nanotubes under tensile loading

NASA Astrophysics Data System (ADS)

Javvaji, Brahmanandam; Raha, S.; Mahapatra, D. Roy

2017-02-01

Electromagnetic and thermo-mechanical forces play a major role in nanotube-based materials and devices. Under high-energy electron transport or high current densities, carbon nanotubes fail via sequential fracture. The failure sequence is governed by certain length scale and flow of current. We report a unified phenomenological model derived from molecular dynamic simulation data, which successfully captures the important physics of the complex failure process. Length-scale and strain rate-dependent defect nucleation, growth, and fracture in single-walled carbon nanotubes with diameters in the range of 0.47 to 2.03 nm and length which is about 6.17 to 26.45 nm are simulated. Nanotubes with long length and small diameter show brittle fracture, while those with short length and large diameter show transition from ductile to brittle fracture. In short nanotubes with small diameters, we observe several structural transitions like Stone-Wales defect initiation, its propagation to larger void nucleation, formation of multiple chains of atoms, conversion to monatomic chain of atoms, and finally complete fracture of the carbon nanotube. Hybridization state of carbon-carbon bonds near the end cap evolves, leading to the formation of monatomic chain in short nanotubes with small diameter. Transition from ductile to brittle fracture is also observed when strain rate exceeds a critical value. A generalized analytical model of failure is established, which correlates the defect energy during the formation of atomic chain with aspect ratio of the nanotube and strain rate. Variation in the mechanical properties such as elastic modulus, tensile strength, and fracture strain with the size and strain rate shows important implications in mitigating force fields and ways to enhance the life of electronic devices and nanomaterial conversion via fracture in manufacturing.

Carbon Nanotube Devices Engineered by Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Prisbrey, Landon

This dissertation explores the engineering of carbon nanotube electronic devices using atomic force microscopy (AFM) based techniques. A possible application for such devices is an electronic interface with individual biological molecules. This single molecule biosensing application is explored both experimentally and with computational modeling. Scanning probe microscopy techniques, such as AFM, are ideal to study nanoscale electronics. These techniques employ a probe which is raster scanned above a sample while measuring probe-surface interactions as a function of position. In addition to topographical and electrostatic/magnetic surface characterization, the probe may also be used as a tool to manipulate and engineer at the nanoscale. Nanoelectronic devices built from carbon nanotubes exhibit many exciting properties including one-dimensional electron transport. A natural consequence of onedimensional transport is that a single perturbation along the conduction channel can have extremely large effects on the device's transport characteristics. This property may be exploited to produce electronic sensors with single-molecule resolution. Here we use AFM-based engineering to fabricate atomic-sized transistors from carbon nanotube network devices. This is done through the incorporation of point defects into the carbon nanotube sidewall using voltage pulses from an AFM probe. We find that the incorporation of an oxidative defect leads to a variety of possible electrical signatures including sudden switching events, resonant scattering, and breaking of the symmetry between electron and hole transport. We discuss the relationship between these different electronic signatures and the chemical structure/charge state of the defect. Tunneling through a defect-induced Coulomb barrier is modeled with numerical Verlet integration of Schrodinger's equation and compared with experimental results. Atomic-sized transistors are ideal for single-molecule applications due to their sensitivity to electric fields with very small detection volumes. In this work we demonstrate these devices as single-molecule sensors to detect individual N-(3-Dimethylaminopropyl)- N'-ethylcarbodiimide (EDC) molecules in an aqueous environment. An exciting application of these sensors is to study individual macromolecules participating in biological reactions, or undergoing conformational change. However, it is unknown whether the associated electrostatic signals exceed detection limits. We report calculations which reveal that enzymatic processes, such as substrate binding and internal protein dynamics, are detectable at the single-molecule level using existing atomic-sized transistors. Finally, we demonstrate the use of AFM-based engineering to control the function of nanoelectronic devices without creating a point defect in the sidewall of the nanotube. With a biased AFM probe we write charge patterns on a silicon dioxide surface in close proximity to a carbon nanotube device. The written charge induces image charges in the nearby electronics, and can modulate the Fermi level in a nanotube by +/-1 eV. We use this technique to induce a spatially controlled doping charge pattern in the conduction channel, and thereby reconfigure a field-effect transistor into a pn junction. Other simple charge patterns could be used to create other devices. The doping charge persists for days and can be erased and rewritten, offering a new tool for prototyping nanodevices and optimizing electrostatic doping profiles.

Study of defects in TlBr, InI as potential semiconductor radiation detectors

NASA Astrophysics Data System (ADS)

Biswas, Koushik; Du, Mao-Hua

2011-03-01

Group III-halides such as TlBr and InI are receiving considerable attention for application in room temperature radiation detector devices. It is however, essential that these detector materials have favorable defect properties which enable good carrier transport when operating under an external bias voltage. We have studied the properties of native defects of InI and Tlbr and several important results emerge: (1) Schottky defects are the dominant low-energy defects in both materials that can potentially pin the Fermi level close to midgap, leading to high resistivity; (2) native defects in TlBr are benign in terms of electron trapping. However, anion-vacancy in InI induces a deep electron trap similar to the F -centers in alkali halides. This can reduce electron mobility-lifetime product in InI; (3) low diffusion barriers of vacancies and ionic conductivity could be responsible for the observed polarization phenomenon in both materials at room temperature. U.S. DOE Office of Nonproliferation Research and Development NA22.

Electronic excitation induced defect dynamics in HfO2 based MOS devices investigated by in-situ electrical measurements

NASA Astrophysics Data System (ADS)

Manikanthababu, N.; Vajandar, S.; Arun, N.; Pathak, A. P.; Asokan, K.; Osipowicz, T.; Basu, T.; Nageswara Rao, S. V. S.

2018-03-01

In-situ I-V and C-V characterization studies were carried out to determine the device quality of atomic layer deposited HfO2 (2.7 nm)/SiO2 (0.6 nm)/Si-based metal oxide semiconductor devices during 120 MeV Ag ion irradiation. The influence of various tunneling mechanisms has been investigated by analyzing the I-V characteristics as a function of ion fluence. The nature of the defects created is tentatively identified by the determination of the significant tunneling processes. While the ion induced annealing of defects is observed at lower fluences, ion induced intermixing and radiation damage is found to be significant at higher fluences. The C-V characteristics also reveal significant changes at the interface and oxide trap densities: an increase in the oxide layer thickness occurs through the formation of an HfSiO interlayer. The interlayer is due to the swift heavy ion induced intermixing, which has been confirmed by X-TEM and X-ray photoelectron spectroscopy measurements.

Displacement damage and predicted non-ionizing energy loss in GaAs

NASA Astrophysics Data System (ADS)

Gao, Fei; Chen, Nanjun; Hernandez-Rivera, Efrain; Huang, Danhong; LeVan, Paul D.

2017-03-01

Large-scale molecular dynamics (MD) simulations, along with bond-order interatomic potentials, have been applied to study the defect production for lattice atom recoil energies from 500 eV to 20 keV in gallium arsenide (GaAs). At low energies, the most surviving defects are single interstitials and vacancies, and only 20% of the interstitial population is contained in clusters. However, a direct-impact amorphization in GaAs occurs with a high degree of probability during the cascade lifetime for Ga PKAs (primary knock-on atoms) with energies larger than 2 keV. The results reveal a non-linear defect production that increases with the PKA energy. The damage density within a cascade core is evaluated, and used to develop a model that describes a new energy partition function. Based on the MD results, we have developed a model to determine the non-ionizing energy loss (NIEL) in GaAs, which can be used to predict the displacement damage degradation induced by space radiation on electronic components. The calculated NIEL predictions are compared with the available data, thus validating the NIEL model developed in this study.

Sensory-Neuropathy-Causing Mutations in ATL3 Cause Aberrant ER Membrane Tethering.

PubMed

Krols, Michiel; Detry, Sammy; Asselbergh, Bob; Almeida-Souza, Leonardo; Kremer, Anna; Lippens, Saskia; De Rycke, Riet; De Winter, Vicky; Müller, Franz-Josef; Kurth, Ingo; McMahon, Harvey T; Savvides, Savvas N; Timmerman, Vincent; Janssens, Sophie

2018-05-15

The endoplasmic reticulum (ER) is a complex network of sheets and tubules that is continuously remodeled. The relevance of this membrane dynamics is underscored by the fact that mutations in atlastins (ATLs), the ER fusion proteins in mammals, cause neurodegeneration. How defects in this process disrupt neuronal homeostasis is unclear. Using electron microscopy (EM) volume reconstruction of transfected cells, neurons, and patient fibroblasts, we show that hereditary sensory and autonomic neuropathy (HSAN)-causing ATL3 mutants promote aberrant ER tethering hallmarked by bundles of laterally attached ER tubules. In vitro, these mutants cause excessive liposome tethering, recapitulating the results in cells. Moreover, ATL3 variants retain their dimerization-dependent GTPase activity but are unable to promote membrane fusion, suggesting a defect in an intermediate step of the ATL3 functional cycle. Our data show that the effects of ATL3 mutations on ER network organization go beyond a loss of fusion and shed light on neuropathies caused by atlastin defects. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

The effect of defects produced by electron irradiation on the electrical properties of graphene and MoS2

NASA Astrophysics Data System (ADS)

Rodriguez-Manzo, Julio Alejandro; Balan, Adrian; Nayor, Carl; Parkin, Will; Puster, Matthew; Johnson, A. T. Charlie; Drndic, Marija

2015-03-01

We present a study of the effects of the defects produced by electron irradiation on the electrical and crystalline properties of graphene and MoS2 monolayers. We realized back or side gated electrical devices from monolayer MoS2 or graphene crystals (triangles respectively hexagons) suspended on a 50nm SiNx m. The devices are exposed to electron irradiation inside a 200kV transmission electron microscope (TEM) and we perform in situ conductance measurements. The number of defects and the quality of the crystalline lattice obtained by diffraction are correlated with the observed decrease in mobility and conductivity of the devices. We observe a different behavior between MoS2 and graphene, and try to associate this with different models for conduction with defects. Finally, we use the TEM electron beam to tailor the macroscopic layers into ribbons to be used as the sensing element in MoS2 nanoribbon - nanopore devices for DNA detection and sequencing.

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS2 Films.

PubMed

Precner, M; Polaković, T; Qiao, Qiao; Trainer, D J; Putilov, A V; Di Giorgio, C; Cone, I; Zhu, Y; Xi, X X; Iavarone, M; Karapetrov, G

2018-04-30

We report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the work function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2 . Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2 -based integrated electronics and indicate the importance of defect control and layer passivation.

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS 2 Films

DOE PAGES

Precner, Marian; Polakovic, T.; Qiao, Qiao; ...

2018-04-30

Here, we report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the workmore » function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2. Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2-based integrated electronics and indicate the importance of defect control and layer passivation.« less

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS 2 Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Precner, Marian; Polakovic, T.; Qiao, Qiao

Here, we report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the workmore » function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2. Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2-based integrated electronics and indicate the importance of defect control and layer passivation.« less

Carbon p Electron Ferromagnetism in Silicon Carbide

PubMed Central

Wang, Yutian; Liu, Yu; Wang, Gang; Anwand, Wolfgang; Jenkins, Catherine A.; Arenholz, Elke; Munnik, Frans; Gordan, Ovidiu D.; Salvan, Georgeta; Zahn, Dietrich R. T.; Chen, Xiaolong; Gemming, Sibylle; Helm, Manfred; Zhou, Shengqiang

2015-01-01

Ferromagnetism can occur in wide-band gap semiconductors as well as in carbon-based materials when specific defects are introduced. It is thus desirable to establish a direct relation between the defects and the resulting ferromagnetism. Here, we contribute to revealing the origin of defect-induced ferromagnetism using SiC as a prototypical example. We show that the long-range ferromagnetic coupling can be attributed to the p electrons of the nearest-neighbor carbon atoms around the VSiVC divacancies. Thus, the ferromagnetism is traced down to its microscopic electronic origin. PMID:25758040

Carbon p electron ferromagnetism in silicon carbide

DOE PAGES

Wang, Yutian; Liu, Yu; Wang, Gang; ...

2015-03-11

Ferromagnetism can occur in wide-band gap semiconductors as well as in carbon-based materials when specific defects are introduced. It is thus desirable to establish a direct relation between the defects and the resulting ferromagnetism. Here, we contribute to revealing the origin of defect-induced ferromagnetism using SiC as a prototypical example. We show that the long-range ferromagnetic coupling can be attributed to the p electrons of the nearest-neighbor carbon atoms around the V SiV C divacancies. Thus, the ferromagnetism is traced down to its microscopic electronic origin.

Characterization of oxygen defects in diamond by means of density functional theory calculations

NASA Astrophysics Data System (ADS)

Thiering, Gergő; Gali, Adam

2016-09-01

Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Besides the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast nonradiative decay from its optical excited state that might hinder applying it as a qubit.

Role of Defects and Adsorbed Water Film in Influencing the Electrical, Optical and Catalytic Properties of Transition Metal Oxides

NASA Astrophysics Data System (ADS)

Wang, Qi

Transition metal oxides (TMOs) constitute a large group of materials that exhibit a wide range of optical, electrical, electrochemical, dielectric and catalytic properties, and thus making them highly regarded as promising materials for a variety of applications in next generation electronic, optoelectronic, catalytic, photonic, energy storage and energy conversion devices. Some of the unique properties of TMOs are their strong electron-electron correlations that exists between the valence electrons of narrow d- or f-shells and their ability to exist in variety of oxidation states. This gives TMOs an enormous range of fascinating electronic and other physical properties. Many of these remarkable properties of TMOs arises from the complex surface charge transfer processes at the oxide surface/electrochemical redox species interface and non-stoichiometry due to the presence of lattice vacancies that may cause significant perturbation to the electronic structure of the material. Stoichiometry, oxidation state of the metal center and lattice vacancy defects all play important roles in affecting the physical properties, electronic structures, device behavior and other functional properties of TMOs. However, the underlying relationships between them is not clearly known. For instance, the exchange of electrons between adsorbates and defects can lead to the passivation of existing defect states or formation of new defects, both of which affect defect equilibria, and consequently, functional properties. In depth understanding of the role of lattice defects on the electrical, catalytic and optical properties of TMOs is central to further expansion of the technological applications of TMO based devices. The focus of this work is to elucidate the interactions of vacancy defects with various electrochemical adsorbates in TMOs. The ability to directly probe the interactions of vacancy defects with gas and liquid phase species under in-operando conditions is highly desirable to obtain a mechanistic understanding of the charge transfer process. We have developed a spectroscopic technique for studying vacancy defects in TMOs using near-infrared photoluminescence (NIR-PL) spectroscopy and showed that this technique is uniquely suited for studying defect-adsorbate interactions. In this work, a series of studies were carried out to elucidate the underlying structure-defect-property correlations of TMOs and their role in catalyzing electrical and electrochemical properties. In the first study, we report a new type of electrical phase transition in p-type, non-stoichiometric nickel oxide involving a semiconductor-to-insulator-to-metal transition along with the complete change of conductivity from p- to n-type at room temperature induced by electrochemical Li+ intercalation. Direct observation of vacancy-ion interactions using in-situ NIR-PL show that the transition is a result of passivation of native nickel (cationic) vacancy defects and subsequent formation of oxygen (anionic) vacancy defects driven by Li+ insertion into the lattice. X-ray photoemission spectroscopy studies performed to examine the changes in the oxidation states of nickel due to defect interactions support the above conclusions. In the second study, main effects of oxygen vacancy defects on the electronic and optical properties of V2O5 nanowires were studied using in-situ Raman, photoluminescence, absorption, and photoemission spectroscopy. We show that both thermal reduction and electrochemical reduction via Li+ insertion results in the creation of oxygen vacancy defects in the crystal that leads to band filling and an increase in the optical band gap of V2O5 from 1.95 eV to 2.45 eV, an effect known as the Burstein-Moss effect. In the third study, we report a new type of semiconductor-adsorbed water interaction in metal oxides known as "electrochemical surface transfer doping," a phenomenon that has been previously been observed on hydrogen-terminated diamond, carbon nanotube, gallium nitride and zinc oxide. Most TMOs at room temperature are known to be strongly hydrated. We show that an adsorbed water film present on the surface of TMOs facilitates the dissolution of gaseous species and promotes charge transfers at the adsorbed-water/oxide interfaces. Further, we show the role of vacancy defects in enhancing catalytic processes by directly monitoring the charge transfer process between gaseous species and vacancy defects in non-stoichiometric p-type nickel oxide and n-type tungsten oxide using in-situ NIR-PL, electrical resistance, and X-ray photoelectron spectroscopy. We find the importance of adsorbed water and vacancy defects in affecting catalytic, electronic, electrical, and optical changes such as insulator-to-metal transitions and radiative emissions during electrochemical reactions. In addition, we demonstrate that electrochemical surface transfer doping exists in another system, specifically, in gallium nitride, and the presence of this adsorbed water film present on the surface of GaN induces electron transfer from GaN that leads to the formation of an electron depletion region on the surface.

Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

DOE PAGES

Chavez, Jose Juan; Zhou, Xiao W.; Almeida, Sergio F.; ...

2017-12-15

The growth dynamics and evolution of intrinsic stacking faults, lamellar, and double positioning twin grain boundaries were explored using molecular dynamics simulations during the growth of CdTe homoepitaxy and CdTe/CdS heteroepitaxy. Initial substrate structures were created containing either stacking fault or one type of twin grain boundary, and films were subsequently deposited to study the evolution of the underlying defect. Results show that during homoepitaxy the film growth was epitaxial and the substrate’s defects propagated into the epilayer, except for the stacking fault case where the defect disappeared after the film thickness increased. In contrast, films grown on heteroepitaxy conditionsmore » formed misfit dislocations and grew with a small angle tilt (within ~5°) of the underlying substrate’s orientation to alleviate the lattice mismatch. Grain boundary proliferation was observed in the lamellar and double positioning twin cases. Finally, our study indicates that it is possible to influence the propagation of high symmetry planar defects by selecting a suitable substrate defect configuration, thereby controlling the film defect morphology.« less

Molecular Dynamics Study of High Symmetry Planar Defect Evolution during Growth of CdTe/CdS Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chavez, Jose Juan; Zhou, Xiao W.; Almeida, Sergio F.

The growth dynamics and evolution of intrinsic stacking faults, lamellar, and double positioning twin grain boundaries were explored using molecular dynamics simulations during the growth of CdTe homoepitaxy and CdTe/CdS heteroepitaxy. Initial substrate structures were created containing either stacking fault or one type of twin grain boundary, and films were subsequently deposited to study the evolution of the underlying defect. Results show that during homoepitaxy the film growth was epitaxial and the substrate’s defects propagated into the epilayer, except for the stacking fault case where the defect disappeared after the film thickness increased. In contrast, films grown on heteroepitaxy conditionsmore » formed misfit dislocations and grew with a small angle tilt (within ~5°) of the underlying substrate’s orientation to alleviate the lattice mismatch. Grain boundary proliferation was observed in the lamellar and double positioning twin cases. Finally, our study indicates that it is possible to influence the propagation of high symmetry planar defects by selecting a suitable substrate defect configuration, thereby controlling the film defect morphology.« less

Effects of Electron Beam Irradiation and Thiol Molecule Treatment on the Properties of MoS2 Field Effect Transistors

NASA Astrophysics Data System (ADS)

Choi, Barbara Yuri; Cho, Kyungjune; Pak, Jinsu; Kim, Tae-Young; Kim, Jae-Keun; Shin, Jiwon; Seo, Junseok; Chung, Seungjun; Lee, Takhee

2018-05-01

We investigated the effects of the structural defects intentionally created by electron-beam irradiation with an energy of 30 keV on the electrical properties of monolayer MoS2 field effect transistors (FETs). We observed that the created defects by electron beam irradiation on the MoS2 surface working as trap sites deteriorated the carrier mobility and carrier concentration with increasing the subthreshold swing value and shifting the threshold voltage in MoS2 FETs. The electrical properties of electron-beam irradiated MoS2 FETs were slightly improved by treating the devices with thiol-terminated molecules which presumably passivated the structural defects of MoS2. The results of this study may enhance the understanding of the electrical properties of MoS2 FETs in terms of creating and passivating defect sites.

Ageing and thermal recovery of paramagnetic centers induced by electron irradiation in yttria-stabilized zirconia

NASA Astrophysics Data System (ADS)

Costantini, J. M.; Beuneu, F.

We have used electron spin resonance spectroscopy to study the defects induced in yttria-stabilized zirconia (YSZ) single crystals by 2.5-MeV electron irradiations. Two paramagnetic centers are produced: the first one with an axial <111> symmetry is similar to the trigonal Zr3+ electron center (T center) found after X-ray irradiation or thermo-chemical reduction, whereas the second one is a new oxygen hole center with an axial <100> symmetry different from the orthorhombic O- center induced by X-ray irradiation. At a fluence around 10(18) e/cm(2) , both centers are bleached out near 600 K, like the corresponding X-ray induced defects. At a fluence around 10(19) e/cm(2) , defects are much more stable, since complete thermal bleaching occurs near 1000 K. Accordingly, ageing of as-irradiated samples shows that high-dose defects at more stable than the low-dose ones.

High Cycle Fatigue Properties Of Electron Beam Melted TI-6AL-4V Samples Without And With Integrated Defects ("Effects Of Defects")

NASA Astrophysics Data System (ADS)

Brandl, Erhard; Greitemeier, Daniel; Maier, Hans Jurgen; Syassen, Freerk

2012-07-01

The understanding of additive manufactured material properties is still at an early stage and mostly not profound. Nowadays, there is only little experience in predicting the effect of defects (e.g. porosity, unmelted spots, insufficient bonding between the layers) on the fatigue behaviour. In this paper, some of these questions are adressed. An electron beam melting process is used to manufacture Ti-6Al-4V high cycle fatigue samples without and with intentionally integrated defects inside of the samples. The samples were annealed or hot isostatically pressed. The defects were analysed by non- destructive methods before and by light/electron microscopy after the tests. In order to predict the high cycle fatigue properties, the crack propagation properties of the material (da/dN - ΔK curve) were tested and AFGROW simulation was used.

Scanning gate microscopy of electronic inhomogeneities in single-walled carbon nanotube (SWCNT) devices

NASA Astrophysics Data System (ADS)

Hunt, Steven R.; Collins, Phillip G.

2010-03-01

The electronic properties of graphitic carbon devices are primarily determined by the contact metal and the carbon band structure. However, inhomogeneities such as substrate imperfections, surface defects, and mobile contaminants also contribute and can lead to transistor-like behaviors. We experimentally investigate this phenomena in the 1-D limit using metallic single-walled carbon nanotubes (SWCNTs) before and after the electrochemical creation of sidewall defects. While scanning gate microscopy readily identifies the defect sites, the energy-dependence of the technique allows quantitative analysis of the defects and discrimination of different defect types. This research is partly supported by the NSF (DMR 08-xxxx).

Accessible switching of electronic defect type in SrTi O3 via biaxial strain

NASA Astrophysics Data System (ADS)

Chi, Yen-Ting; Youssef, Mostafa; Sun, Lixin; Van Vliet, Krystyn J.; Yildiz, Bilge

2018-05-01

Elastic strain is used widely to alter the mobility of free electronic carriers in semiconductors, but a predictive relationship between elastic lattice strain and the extent of charge localization of electronic defects is still underdeveloped. Here we considered SrTi O3 , a prototypical perovskite as a model functional oxide for thin film electronic devices and nonvolatile memories. We assessed the effects of biaxial strain on the stability of electronic defects at finite temperature by combining density functional theory (DFT) and quasiharmonic approximation (QHA) calculations. We constructed a predominance diagram for free electrons and small electron polarons in this material, as a function of biaxial strain and temperature. We found that biaxial tensile strain in SrTi O3 can stabilize the small polaron, leading to a thermally activated and slower electronic transport, consistent with prior experimental observations on SrTi O3 and distinct from our prior theoretical assessment of the response of SrTi O3 to hydrostatic stress. These findings also resolved apparent conflicts between prior atomistic simulations and conductivity experiments for biaxially strained SrTi O3 thin films. Our computational approach can be extended to other functional oxides, and for the case of SrTi O3 our findings provide concrete guidance for conditions under which strain engineering can shift the electronic defect type and concentration to modulate electronic transport in thin films.

Intense conductivity suppression by edge defects in zigzag MoS2 and WSe2 nanoribbons: a density functional based tight-binding study.

PubMed

Silva, F W N; Costa, A L M T; Liu, Lei; Barros, E B

2016-11-04

The effects of edge vacancies on the electron transport properties of zigzag MoS2/WSe2 nanoribbons are studied using a density functional theory (DFT)-based tight-binding model with a sp(3)d(5) basis set for the electronic structure calculation and applying the Landauer-Büttiker approach for the electronic transport. Our results show that the presence of a single edge vacancy, with a missing MoS2/WSe2 triplet, is enough to suppress the conductance of the system by almost one half for most energies around the Fermi level. Furthermore, the presence of other single defects along the same edge has little effect on the overall conductance, indicating that the conductance of that particular edge has been strongly suppressed by the first defect. The presence of another defect on the opposite edge further suppresses the quantum conductance, independently of the relative position between the two defects in opposite edges. The introduction of other defects cause the suppression to be energy dependent, leading to conductance peaks which depend on the geometry of the edges. The strong conductance dependence on the presence of edge defects is corroborated by DFT calculations using SIESTA, which show that the electronic bands near the Fermi energy are strongly localized at the edge.

Time constant of defect relaxation in ion-irradiated 3C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallace, J. B.; Department of Nuclear Engineering, Texas A and M University, College Station, Texas 77843; Bayu Aji, L. B.

Above room temperature, the buildup of radiation damage in SiC is a dynamic process governed by the mobility and interaction of ballistically generated point defects. Here, we study the dynamics of radiation defects in 3C-SiC bombarded at 100 °C with 500 keV Ar ions, with the total ion dose split into a train of equal pulses. Damage–depth profiles are measured by ion channeling for a series of samples irradiated under identical conditions except for different durations of the passive part of the beam cycle. Results reveal an effective defect relaxation time constant of ∼3 ms (for second order kinetics) and a dynamicmore » annealing efficiency of ∼40% for defects in both Si and C sublattices. This demonstrates a crucial role of dynamic annealing at elevated temperatures and provides evidence of the strong coupling of defect accumulation processes in the two sublattices of 3C-SiC.« less

Tailoring Dirac Fermions in Molecular Graphene

NASA Astrophysics Data System (ADS)

Gomes, Kenjiro K.; Mar, Warren; Ko, Wonhee; Camp, Charlie D.; Rastawicki, Dominik K.; Guinea, Francisco; Manoharan, Hari C.

2012-02-01

The dynamics of electrons in solids is tied to the band structure created by a periodic atomic potential. The design of artificial lattices, assembled through atomic manipulation, opens the door to engineer electronic band structure and to create novel quantum states. We present scanning tunneling spectroscopic measurements of a nanoassembled honeycomb lattice displaying a Dirac fermion band structure. The artificial lattice is created by atomic manipulation of single CO molecules with the scanning tunneling microscope on the surface of Cu(111). The periodic potential generated by the assembled CO molecules reshapes the band structure of the two-dimensional electron gas, present as a surface state of Cu(111), into a ``molecular graphene'' system. We create local defects in the lattice to observe the quasiparticle interference patterns that unveil the underlying band structure. We present direct comparison between the tunneling data, first-principles calculations of the band structure, and tight-binding models.

Microscopy and microanalysis 1996

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bailey, G.W.; Corbett, J.M.; Dimlich, R.V.W.

1996-12-31

The Proceedings of this Annual Meeting contain paper of members from the three societies. These proceedings emphasizes the common research interests and attempts to eliminate some unwanted overlap. Topics covered are: microscopic analysis of animals with altered gene expression and in-situ gene and antibody localizations, high-resolution elemental mapping of nucleoprofein interactions, plant biology and pathology, quantitative HREM analysis of perfect and defected materials, computational methods for TEM image analysis, high-resolution FESM in materials research, frontiers in polymer microscopy and microanalysis, oxidation and corrosion, micro XRD and XRF, molecular microspectroscopy and spectral imaging, advances in confocal and multidimensional light microscopy, analyticalmore » electron microscopy in biology, correlative microscopy in biological sciences, grain-boundary microengineering, surfaces and interfaces, telepresence microscopy in education and research, MSA educational outreach, quantitative electron probe microanalysis, frontiers of analytical electron microscopy, critical issues in ceramic microstructures, dynamic organization of the cell, pathology, microbiology, high-resolution biological and cryo SEM, and scanning-probe microscopy.« less

NASA-DoD Lower Process Temperature Lead-Free Solder Project Overview

NASA Technical Reports Server (NTRS)

Kessel, Kurt R.

2014-01-01

This project is a follow-on effort to the Joint Council on Aging AircraftJoint Group on Pollution Prevention (JCAAJG-PP) Pb-free Solder Project and NASA-DoD Lead-Free Electronics Project which were the first projects to test the reliability of Pb-free solder joints against the requirements of the aerospace and military community. This effort would continue to build on the results from the JCAAJG-PP Lead-Free Solder Project and NASA-DoD Lead-Free Electronics Project while focusing on a particular failure mechanism currently plaguing Pb-free assemblies, pad cratering.The NASA-DoD Lead-Free Electronics Project confirmed that pad cratering is one of the dominant failure modes that occur in various board level reliability tests, especially under dynamic loading. Pad Cratering is a latent defect that may occur during assembly, rework, and post assembly handling and testing.

Influence of Inherent Surface and Internal Defects on Mechanical Properties of Additively Manufactured Ti6Al4V Alloy: Comparison between Selective Laser Melting and Electron Beam Melting

PubMed Central

Fousová, Michaela; Vojtěch, Dalibor; Doubrava, Karel; Daniel, Matěj; Lin, Chiu-Feng

2018-01-01

Additive manufacture (AM) appears to be the most suitable technology to produce sophisticated, high quality, lightweight parts from Ti6Al4V alloy. However, the fatigue life of AM parts is of concern. In our study, we focused on a comparison of two techniques of additive manufacture—selective laser melting (SLM) and electron beam melting (EBM)—in terms of the mechanical properties during both static and dynamic loading. All of the samples were untreated to focus on the influence of surface condition inherent to SLM and EBM. The EBM samples were studied in the as-built state, while SLM was followed by heat treatment. The resulting similarity of microstructures led to comparable mechanical properties in tension, but, due to differences in surface roughness and specific internal defects, the fatigue strength of the EBM samples reached only half the value of the SLM samples. Higher surface roughness that is inherent to EBM contributed to multiple initiations of fatigue cracks, while only one crack initiated on the SLM surface. Also, facets that were formed by an intergranular cleavage fracture were observed in the EBM samples. PMID:29614712

Influence of Inherent Surface and Internal Defects on Mechanical Properties of Additively Manufactured Ti6Al4V Alloy: Comparison between Selective Laser Melting and Electron Beam Melting.

PubMed

Fousová, Michaela; Vojtěch, Dalibor; Doubrava, Karel; Daniel, Matěj; Lin, Chiu-Feng

2018-03-31

Additive manufacture (AM) appears to be the most suitable technology to produce sophisticated, high quality, lightweight parts from Ti6Al4V alloy. However, the fatigue life of AM parts is of concern. In our study, we focused on a comparison of two techniques of additive manufacture-selective laser melting (SLM) and electron beam melting (EBM)-in terms of the mechanical properties during both static and dynamic loading. All of the samples were untreated to focus on the influence of surface condition inherent to SLM and EBM. The EBM samples were studied in the as-built state, while SLM was followed by heat treatment. The resulting similarity of microstructures led to comparable mechanical properties in tension, but, due to differences in surface roughness and specific internal defects, the fatigue strength of the EBM samples reached only half the value of the SLM samples. Higher surface roughness that is inherent to EBM contributed to multiple initiations of fatigue cracks, while only one crack initiated on the SLM surface. Also, facets that were formed by an intergranular cleavage fracture were observed in the EBM samples.

Defect-mediated transport and electronic irradiation effect in individual domains of CVD-grown monolayer MoS 2

DOE PAGES

Durand, Corentin; Zhang, Xiaoguang; Fowlkes, Jason; ...

2015-01-16

We study the electrical transport properties of atomically thin individual crystalline grains of MoS 2 with four-probe scanning tunneling microscopy. The monolayer MoS 2 domains are synthesized by chemical vapor deposition on SiO 2/Si substrate. Temperature dependent measurements on conductance and mobility show that transport is dominated by an electron charge trapping and thermal release process with very low carrier density and mobility. The effects of electronic irradiation are examined by exposing the film to electron beam in the scanning electron microscope in an ultrahigh vacuum environment. The irradiation process is found to significantly affect the mobility and the carriermore » density of the material, with the conductance showing a peculiar time-dependent relaxation behavior. It is suggested that the presence of defects in active MoS 2 layer and dielectric layer create charge trapping sites, and a multiple trapping and thermal release process dictates the transport and mobility characteristics. The electron beam irradiation promotes the formation of defects and impact the electrical properties of MoS 2. Finally, our study reveals the important roles of defects and the electron beam irradiation effects in the electronic properties of atomic layers of MoS 2.« less

Orange-red emitting Gd2Zr2O7:Sm3+: Structure-property correlation, optical properties and defect spectroscopy

NASA Astrophysics Data System (ADS)

Gupta, Santosh K.; Reghukumar, C.; Sudarshan, K.; Ghosh, P. S.; Pathak, Nimai; Kadam, R. M.

2018-05-01

Local structure analysis of dopant ion, understanding host to dopant energy transfer dynamics and defects characterization in a doped material which plays an important role in the designing a highly efficient opto-electronic material. In this connection a new Sm3+ doped Gd2Zr2O7 pyrochlore material was synthesized using gel-combustion technique and was characterized systematically using X-ray diffraction (XRD), time resolved photoluminescence spectroscopy (TRPLS), positron annihilation lifetime spectroscopy (PALS) and density functional theory (DFT) based ab-initio calculation. Based on DFT site selective energetics calculation and luminescence decay measurement, it was observed that the Sm3+ was distributed at both Gd3+ and Zr4+ site with higher Sm3+ fraction at the Gd3+ site. PALS was used to probe the presence of defects in the phosphor. In this work intense orange-red emission is realized through manipulating the energy transfer from host defect emission (oxygen vacancies) to Sm3+ which allows color emission from green in undoped to orange-red in doped samples. Effect of dopant concentration and annealing temperature was probed using TRPLS and PALS. These all information is highly important for researcher looking to achieve pyrochlore based phosphor materials with high quantum yield.

Effects of Leading Edge Defect on the Aerodynamic and Flow Characteristics of an S809 Airfoil

PubMed Central

Wang, Yan; Zheng, Xiaojing; Hu, Ruifeng; Wang, Ping

2016-01-01

Background Unexpected performance degradation occurs in wind turbine blades due to leading edge defect when suffering from continuous impacts with rain drops, hails, insects, or solid particles during its operation life. To assess this issue, this paper numerically investigates the steady and dynamic stall characteristics of an S809 airfoil with various leading edge defects. More leading edge defect sizes and much closer to practical parameters are investigated in the paper. Methodology Numerical computation is conducted using the SST k-ω turbulence model, and the method has been validated by comparison with existed published data. In order to ensure the calculation convergence, the residuals for the continuity equation are set to be less than 10−7 and 10−6 in steady state and dynamic stall cases. The simulations are conducted with the software ANSYS Fluent 13.0. Results It is found that the characteristics of aerodynamic coefficients and flow fields are sensitive to leading edge defect both in steady and dynamic conditions. For airfoils with the defect thickness of 6%tc, leading edge defect has a relative small influence on the aerodynamics of S809 airfoil. For other investigated defect thicknesses, leading edge defect has much greater influence on the flow field structures, pressure coefficients and aerodynamic characteristics of airfoil at relative small defect lengths. For example, the lift coefficients decrease and drag coefficients increase sharply after the appearance of leading edge defect. However, the aerodynamic characteristics could reach a constant value when the defect length is large enough. The flow field, pressure coefficient distribution and aerodynamic coefficients do not change a lot when the defect lengths reach to 0.5%c,1%c, 2%c and 3%c with defect thicknesses of 6%tc, 12%tc,18%tc and 25%tc, respectively. In addition, the results also show that the critical defect length/thickness ratio is 0.5, beyond which the aerodynamic characteristics nearly remain unchanged. In dynamic stall, leading edge defect imposes a greater influence on the aerodynamic characteristics of airfoil than steady conditions. By increasing in defect length, it is found that the separated area becomes more intense and moves forward along the suction surface. Conclusions Leading edge defect has significant influence on the aerodynamic and flow characteristics of the airfoil, which will reach a stable status with enough large defect size. The leading edge separation bubble, circulation in the defect cavity and intense tailing edge vortex are the main features of flow around defective airfoils. PMID:27658310

Effects of Leading Edge Defect on the Aerodynamic and Flow Characteristics of an S809 Airfoil.

PubMed

Wang, Yan; Zheng, Xiaojing; Hu, Ruifeng; Wang, Ping

Unexpected performance degradation occurs in wind turbine blades due to leading edge defect when suffering from continuous impacts with rain drops, hails, insects, or solid particles during its operation life. To assess this issue, this paper numerically investigates the steady and dynamic stall characteristics of an S809 airfoil with various leading edge defects. More leading edge defect sizes and much closer to practical parameters are investigated in the paper. Numerical computation is conducted using the SST k-ω turbulence model, and the method has been validated by comparison with existed published data. In order to ensure the calculation convergence, the residuals for the continuity equation are set to be less than 10-7 and 10-6 in steady state and dynamic stall cases. The simulations are conducted with the software ANSYS Fluent 13.0. It is found that the characteristics of aerodynamic coefficients and flow fields are sensitive to leading edge defect both in steady and dynamic conditions. For airfoils with the defect thickness of 6%tc, leading edge defect has a relative small influence on the aerodynamics of S809 airfoil. For other investigated defect thicknesses, leading edge defect has much greater influence on the flow field structures, pressure coefficients and aerodynamic characteristics of airfoil at relative small defect lengths. For example, the lift coefficients decrease and drag coefficients increase sharply after the appearance of leading edge defect. However, the aerodynamic characteristics could reach a constant value when the defect length is large enough. The flow field, pressure coefficient distribution and aerodynamic coefficients do not change a lot when the defect lengths reach to 0.5%c,1%c, 2%c and 3%c with defect thicknesses of 6%tc, 12%tc,18%tc and 25%tc, respectively. In addition, the results also show that the critical defect length/thickness ratio is 0.5, beyond which the aerodynamic characteristics nearly remain unchanged. In dynamic stall, leading edge defect imposes a greater influence on the aerodynamic characteristics of airfoil than steady conditions. By increasing in defect length, it is found that the separated area becomes more intense and moves forward along the suction surface. Leading edge defect has significant influence on the aerodynamic and flow characteristics of the airfoil, which will reach a stable status with enough large defect size. The leading edge separation bubble, circulation in the defect cavity and intense tailing edge vortex are the main features of flow around defective airfoils.

Structural defects in GaN revealed by Transmission Electron Microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liliental-Weber, Zuzanna

This paper reviews the various types of structural defects observed by Transmission Electron Microscopy in GaN heteroepitaxial layers grown on foreign substrates and homoepitaxial layers grown on bulk GaN substrates. The structural perfection of these layers is compared to the platelet self-standing crystals grown by High Nitrogen Pressure Solution. Defects in undoped and Mg doped GaN are discussed. Lastly, some models explaining the formation of inversion domains in heavily Mg doped layers that are possible defects responsible for the difficulties of p-doping in GaN are also reviewed.

Structural defects in GaN revealed by Transmission Electron Microscopy

DOE PAGES

Liliental-Weber, Zuzanna

2014-09-08

This paper reviews the various types of structural defects observed by Transmission Electron Microscopy in GaN heteroepitaxial layers grown on foreign substrates and homoepitaxial layers grown on bulk GaN substrates. The structural perfection of these layers is compared to the platelet self-standing crystals grown by High Nitrogen Pressure Solution. Defects in undoped and Mg doped GaN are discussed. Lastly, some models explaining the formation of inversion domains in heavily Mg doped layers that are possible defects responsible for the difficulties of p-doping in GaN are also reviewed.

Time-resolved photoluminescence of SiOx encapsulated Si

NASA Astrophysics Data System (ADS)

Kalem, Seref; Hannas, Amal; Österman, Tomas; Sundström, Villy

Silicon and its oxide SiOx offer a number of exciting electrical and optical properties originating from defects and size reduction enabling engineering new electronic devices including resistive switching memories. Here we present the results of photoluminescence dynamics relevant to defects and quantum confinement effects. Time-resolved luminescence at room temperature exhibits an ultrafast decay component of less than 10 ps at around 480 nm and a slower component of around 60 ps as measured by streak camera. Red shift at the initial stages of the blue luminescence decay confirms the presence of a charge transfer to long lived states. Time-correlated single photon counting measurements revealed a life-time of about 5 ns for these states. The same quantum structures emit in near infrared close to optical communication wavelengths. Nature of the emission is described and modeling is provided for the luminescence dynamics. The electrical characteristics of metal-oxide-semiconductor devices were correlated with the optical and vibrational measurement results in order to have better insight into the switching mechanisms in such resistive devices as possible next generation RAM memory elements. ``This work was supported by ENIAC Joint Undertaking and Laser-Lab Europe''.

Successful chondrogenesis within scaffolds, using magnetic stem cell confinement and bioreactor maturation.

PubMed

Luciani, Nathalie; Du, Vicard; Gazeau, Florence; Richert, Alain; Letourneur, Didier; Le Visage, Catherine; Wilhelm, Claire

2016-06-01

Tissue engineering strategies, such as cellularized scaffolds approaches, have been explored for cartilage replacement. The challenge, however, remains to produce a cartilaginous tissue incorporating functional chondrocytes and being large and thick enough to be compatible with the replacement of articular defects. Here, we achieved unprecedented cartilage tissue production into a porous polysaccharide scaffold by combining of efficient magnetic condensation of mesenchymal stem cells, and dynamic maturation in a bioreactor. In optimal conditions, all the hallmarks of chondrogenesis were enhanced with a 50-fold increase in collagen II expression compared to negative control, an overexpression of aggrecan and collagen XI, and a very low expression of collagen I and RUNX2. Histological staining showed a large number of cellular aggregates, as well as an increased proteoglycan synthesis by chondrocytes. Interestingly, electron microscopy showed larger chondrocytes and a more abundant extracellular matrix. In addition, the periodicity of the neosynthesized collagen fibers matched that of collagen II. These results represent a major step forward in replacement tissue for cartilage defects. A combination of several innovative technologies (magnetic cell seeding, polysaccharide porous scaffolds, and dynamic maturation in bioreactor) enabled unprecedented successful chondrogenesis within scaffolds. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Exploring electronic structure of one-atom thick polycrystalline graphene films: A nano angle resolved photoemission study

PubMed Central

Avila, José; Razado, Ivy; Lorcy, Stéphane; Fleurier, Romain; Pichonat, Emmanuelle; Vignaud, Dominique; Wallart, Xavier; Asensio, María C.

2013-01-01

The ability to produce large, continuous and defect free films of graphene is presently a major challenge for multiple applications. Even though the scalability of graphene films is closely associated to a manifest polycrystalline character, only a few numbers of experiments have explored so far the electronic structure down to single graphene grains. Here we report a high resolution angle and lateral resolved photoelectron spectroscopy (nano-ARPES) study of one-atom thick graphene films on thin copper foils synthesized by chemical vapor deposition. Our results show the robustness of the Dirac relativistic-like electronic spectrum as a function of the size, shape and orientation of the single-crystal pristine grains in the graphene films investigated. Moreover, by mapping grain by grain the electronic dynamics of this unique Dirac system, we show that the single-grain gap-size is 80% smaller than the multi-grain gap recently reported by classical ARPES. PMID:23942471

A short story of imaging and spectroscopy of two-dimensional materials by scanning transmission electron microscopy.

PubMed

Idrobo, Juan C; Zhou, Wu

2017-09-01

Here we present a short historical account of when single adatom impurities where first identified in two-dimensional materials by scanning transmission electron microscopy (STEM). We also present a study of the graphene low-loss (below 50eV) response as a function of number of layers using electron energy-loss spectroscopy (EELS). The study shows that as few as three layers of graphene behave as bulk graphite for losses above 10eV We also show examples of how point and extended defects can easily be resolved and structural dynamics can be readily capture by using aberration-corrected STEM imaging. Finally, we show that the new generation of monochromators has opened up possibilities to explore new physics with an electron microscope. All these capabilities were enabled by the development of spherical aberration correctors and monochromators, where Ondrej Krivanek has played a key role. Copyright © 2017. Published by Elsevier B.V.

Dipole-allowed direct band gap silicon superlattices

PubMed Central

Oh, Young Jun; Lee, In-Ho; Kim, Sunghyun; Lee, Jooyoung; Chang, Kee Joo

2015-01-01

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding. PMID:26656482

The effect of injected interstitials on void formation in self-ion irradiated nickel containing concentrated solid solution alloys

DOE PAGES

Yang, Tai-ni; Lu, Chenyang; Jin, Ke; ...

2017-02-21

Pure nickel and three nickel containing single-phase concentrated solid solution alloys (SP-CSAs) have been irradiated using 3 MeV Ni 2+ ions at 500 C to fluences of 1.5 x 10 16 and 5.0 x 10 16 cm 2. We characterized the radiation-induced voids using cross sectional transmission electron microscopy that distributions of voids and dislocation loops were presented as a function of depth. We also observed a various degree of void suppression on the tested samples and a defect clusters migration mechanism was proposed for NiCo. Furthermore, in order to sufficiently understand the defect dynamics in these SP-CSAs, the injectedmore » interstitial effect has been taken into account along with the 1-dimentional (1-D) and 3-dimentional (3-D) interstitial movement mechanisms.« less

Scanning Tunneling Microscopy Observation of Phonon Condensate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Altfeder, Igor; Balatsky, Alexander V.; Voevodin, Andrey A.

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formationmore » of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature.« less

Scanning Tunneling Microscopy Observation of Phonon Condensate

PubMed Central

Altfeder, Igor; Voevodin, Andrey A.; Check, Michael H.; Eichfeld, Sarah M.; Robinson, Joshua A.; Balatsky, Alexander V.

2017-01-01

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formation of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature. PMID:28225066

Scanning Tunneling Microscopy Observation of Phonon Condensate

DOE PAGES

Altfeder, Igor; Balatsky, Alexander V.; Voevodin, Andrey A.; ...

2017-02-22

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formationmore » of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature.« less

Decreased Charge Transport Barrier and Recombination of Organic Solar Cells by Constructing Interfacial Nanojunction with Annealing-Free ZnO and Al Layers.

PubMed

Liu, Chunyu; Zhang, Dezhong; Li, Zhiqi; Zhang, Xinyuan; Guo, Wenbin; Zhang, Liu; Ruan, Shengping; Long, Yongbing

2017-07-05

To overcome drawbacks of the electron transport layer, such as complex surface defects and unmatched energy levels, we successfully employed a smart semiconductor-metal interfacial nanojunciton in organic solar cells by evaporating an ultrathin Al interlayer onto annealing-free ZnO electron transport layer, resulting in a high fill factor of 73.68% and power conversion efficiency of 9.81%. The construction of ZnO-Al nanojunction could effectively fill the surface defects of ZnO and reduce its work function because of the electron transfer from Al to ZnO by Fermi level equilibrium. The filling of surface defects decreased the interfacial carrier recombination in midgap trap states. The reduced surface work function of ZnO-Al remodulated the interfacial characteristics between ZnO and [6,6]-phenyl C71-butyric acid methyl ester (PC 71 BM), decreasing or even eliminating the interfacial barrier against the electron transport, which is beneficial to improve the electron extraction capacity. The filled surface defects and reduced interfacial barrier were realistically observed by photoluminescence measurements of ZnO film and the performance of electron injection devices, respectively. This work provides a simple and effective method to simultaneously solve the problems of surface defects and unmatched energy level for the annealing-free ZnO or other metal oxide semiconductors, paving a way for the future popularization in photovoltaic devices.

Reverse Dynamization: Influence of Fixator Stiffness on the Mode and Efficiency of Large-Bone-Defect Healing at Different Doses of rhBMP-2.

PubMed

Glatt, Vaida; Bartnikowski, Nicole; Quirk, Nicholas; Schuetz, Michael; Evans, Christopher

2016-04-20

Reverse dynamization is a technology for enhancing the healing of osseous defects. With use of an external fixator, the axial stiffness across the defect is initially set low and subsequently increased. The purpose of the study described in this paper was to explore the efficacy of reverse dynamization under different conditions. Rat femoral defects were stabilized with external fixators that allowed the stiffness to be modulated on living animals. Recombinant human bone morphogenetic protein-2 (rhBMP-2) was implanted into the defects on a collagen sponge. Following a dose-response experiment, 5.5 μg of rhBMP-2 was placed into the defect under conditions of very low (25.4-N/mm), low (114-N/mm), medium (185-N/mm), or high (254-N/mm) stiffness. Reverse dynamization was evaluated with 2 different starting stiffnesses: low (114 N/mm) and very low (25.4 N/mm). In both cases, high stiffness (254 N/mm) was imposed after 2 weeks. Healing was assessed with radiographs, micro-computed tomography (μCT), histological analysis, and mechanical testing. In the absence of dynamization, the medium-stiffness fixators provided the best healing. Reverse dynamization starting with very low stiffness was detrimental to healing. However, with low initial stiffness, reverse dynamization considerably improved healing with minimal residual cartilage, enhanced cortication, increased mechanical strength, and smaller callus. Histological analysis suggested that, in all cases, healing provoked by rhBMP-2 occurred by endochondral ossification. These data confirm the potential utility of reverse dynamization as a way of improving bone healing but indicate that the stiffness parameters need to be selected carefully. Reverse dynamization may reduce the amount of rhBMP-2 needed to induce healing of recalcitrant osseous lesions, reduce the time to union, and decrease the need for prolonged external fixation. Copyright © 2016 by The Journal of Bone and Joint Surgery, Incorporated.

Irradiation defect dispersions and effective dislocation mobility in strained ferritic grains: A statistical analysis based on 3D dislocation dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Y.; Robertson, C.

2018-06-01

The influence of irradiation defect dispersions on plastic strain spreading is investigated by means of three-dimensional dislocation dynamics (DD) simulations, accounting for thermally activated slip and cross-slip mechanisms in Fe-2.5%Cr grains. The defect-induced evolutions of the effective screw dislocation mobility are evaluated by means of statistical comparisons, for various defect number density and defect size cases. Each comparison is systematically associated with a quantitative Defect-Induced Apparent Straining Temperature shift (or «ΔDIAT»), calculated without any adjustable parameters. In the investigated cases, the ΔDIAT level associated with a given defect dispersion closely replicates the measured ductile to brittle transition temperature shift (ΔDBTT) due to the same, actual defect dispersion. The results are further analyzed in terms of dislocation-based plasticity mechanisms and their possible relations with the dose-dependent changes of the ductile to brittle transition temperature.

Defects and Transport in Lithium Niobium Trioxide

NASA Astrophysics Data System (ADS)

Mehta, Apurva

1990-01-01

This dissertation presents work done on characterizing the defects and transport properties of congruent LiNbO _3. The focus of the study is the high temperature (800^circC to 1000^circC) equilibrium defect structure. The majority defects are described in terms of the 'LiNbO_3-ilmenite' defect model previously presented (26). Here the emphasis is placed on quantifying the defect concentrations. Congruent LiNbO_3 is highly nonstoichiometric. The large concentration of ionic defects present are mobile and contribute to electrical conduction. The ionic conduction was separated from the total conduction using defect chemistry and the transference number thus obtained was checked against the transference number obtained in a galvanic cell measurement. LiNbO_3 is an insulator (band gap = 4 eV). Hence one assumes that almost all of the conduction electrons are created by reduction. The degree of oxygen nonstoichiometry, a measure of the extent of chemical reduction, and the electron concentrations, were quantified as a function of oxygen partial pressure and the temperature by coulometric titration. The nonstoichiometry thus obtained was compared with nonstoichiometry obtained by TGA measurements. By fixing the phase composition of the sample in a buffered system, a set of constant composition measurements could be undertaken. These constant composition measurements were used to obtain the enthalpy of formation of conduction electrons, 1.95 eV, and the hopping energy for their motion at elevated temperatures, 0.55 eV, independently. The sum of the two energies was obtained by measuring the temperature dependence of the electronic conduction. The sum of the energies was found to be in excellent agreement with the energy obtained from equilibrium conduction. In conclusion, a quantitative and self-consistent picture of defects and their migration in LiNbO _3 was obtained.

Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity

NASA Astrophysics Data System (ADS)

Pacchioni, Gianfranco

2000-05-01

Point defects play a fundamental role in determining the physical and chemical properties of inorganic materials. This holds not only for the bulk properties but also for the surface of oxides where several kinds of point defects exist and exhibit a rich and complex chemistry. A particularly important defect in oxides is the oxygen vacancy. Depending on the electronic structure of the material the nature of oxygen vacancies changes dramatically. In this article we provide a rationalization of the very different electronic structure of neutral and charged oxygen vacancies in SiO 2 and MgO, two oxide materials with completely different electronic structure (from very ionic, MgO, to largely covalent, SiO 2). We used methods of ab initio quantum chemistry, from density functional theory (DFT) to configuration interaction (CI), to determine the ground and excited state properties of these defects. The theoretical results are combined with recent spectroscopic measurements. A series of observable properties has been determined in this way: defect formation energies, hyperfine interactions in electron paramagnetic resonance (EPR) spectra of paramagnetic centers, optical spectra, surface chemical reactivity. The interplay between experimental and theoretical information allows one to unambiguously identify the structure of oxygen vacancies in these binary oxides and on their surfaces.

Dual passivation of intrinsic defects at the compound semiconductor/oxide interface using an oxidant and a reductant.

PubMed

Kent, Tyler; Chagarov, Evgeniy; Edmonds, Mary; Droopad, Ravi; Kummel, Andrew C

2015-05-26

Studies have shown that metal oxide semiconductor field-effect transistors fabricated utilizing compound semiconductors as the channel are limited in their electrical performance. This is attributed to imperfections at the semiconductor/oxide interface which cause electronic trap states, resulting in inefficient modulation of the Fermi level. The physical origin of these states is still debated mainly because of the difficulty in assigning a particular electronic state to a specific physical defect. To gain insight into the exact source of the electronic trap states, density functional theory was employed to model the intrinsic physical defects on the InGaAs (2 × 4) surface and to model the effective passivation of these defects by utilizing both an oxidant and a reductant to eliminate metallic bonds and dangling-bond-induced strain at the interface. Scanning tunneling microscopy and spectroscopy were employed to experimentally determine the physical and electronic defects and to verify the effectiveness of dual passivation with an oxidant and a reductant. While subsurface chemisorption of oxidants on compound semiconductor substrates can be detrimental, it has been shown theoretically and experimentally that oxidants are critical to removing metallic defects at oxide/compound semiconductor interfaces present in nanoscale channels, oxides, and other nanostructures.

The electronic and optical properties of amorphous silica with hydrogen defects by ab initio calculations

NASA Astrophysics Data System (ADS)

Ren, Dahua; Xiang, Baoyan; Hu, Cheng; Qian, Kai; Cheng, Xinlu

2018-04-01

Hydrogen can be trapped in the bulk materials in four forms: interstitial molecular H2, interstitial atom H, O‑H+(2Si=O–H)+, Si‑H‑( {{4O}}\\bar \\equiv {{Si&x2212H}})‑ to affect the electronic and optical properties of amorphous silica. Therefore, the electronic and optical properties of defect-free and hydrogen defects in amorphous silica were performed within the scheme of density functional theory. Initially, the negative charged states hydrogen defects introduced new defect level between the valence band top and conduction band bottom. However, the neutral and positive charged state hydrogen defects made both the valence band and conduction band transfer to the lower energy. Subsequently, the optical properties such as absorption spectra, conductivity and loss functions were analyzed. It is indicated that the negative hydrogen defects caused the absorption peak ranging from 0 to 2.0 eV while the positive states produced absorption peaks at lower energy and two strong absorption peaks arose at 6.9 and 9.0 eV. However, the neutral hydrogen defects just improved the intensity of absorption spectrum. This may give insights into understanding the mechanism of laser-induced damage for optical materials. Project supported by the Science and Technology of Hubei Provincial Department of Education (No. B2017098).

Defect Clustering and Nano-Phase Structure Characterization of Multi-Component Rare Earth Oxide Doped Zirconia-Yttria Thermal Barrier Coatings

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Chen, Yuan L.; Miller, Robert A.

2003-01-01

Advanced oxide thermal barrier coatings have been developed by incorporating multi-component rare earth oxide dopants into zirconia-yttria to effectively promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nano-scale phases within the coating systems. The presence of these nano-sized defect clusters has found to significantly reduce the coating intrinsic thermal conductivity, improve sintering resistance, and maintain long-term high temperature stability. In this paper, the defect clusters and nano-structured phases, which were created by the addition of multi-component rare earth dopants to the plasma-sprayed and electron-beam physical vapor deposited thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The defect cluster size, distribution, crystallographic and compositional information were investigated using high-resolution TEM lattice imaging, selected area diffraction (SAD), electron energy-loss spectroscopy (EELS) and energy dispersive spectroscopy (EDS) analysis techniques. The results showed that substantial defect clusters were formed in the advanced multi-component rare earth oxide doped zirconia- yttria systems. The size of the oxide defect clusters and the cluster dopant segregation was typically ranging from 5 to 50 nm. These multi-component dopant induced defect clusters are an important factor for the coating long-term high temperature stability and excellent performance.

Scanning electron microscope automatic defect classification of process induced defects

NASA Astrophysics Data System (ADS)

Wolfe, Scott; McGarvey, Steve

2017-03-01

With the integration of high speed Scanning Electron Microscope (SEM) based Automated Defect Redetection (ADR) in both high volume semiconductor manufacturing and Research and Development (R and D), the need for reliable SEM Automated Defect Classification (ADC) has grown tremendously in the past few years. In many high volume manufacturing facilities and R and D operations, defect inspection is performed on EBeam (EB), Bright Field (BF) or Dark Field (DF) defect inspection equipment. A comma separated value (CSV) file is created by both the patterned and non-patterned defect inspection tools. The defect inspection result file contains a list of the inspection anomalies detected during the inspection tools' examination of each structure, or the examination of an entire wafers surface for non-patterned applications. This file is imported into the Defect Review Scanning Electron Microscope (DRSEM). Following the defect inspection result file import, the DRSEM automatically moves the wafer to each defect coordinate and performs ADR. During ADR the DRSEM operates in a reference mode, capturing a SEM image at the exact position of the anomalies coordinates and capturing a SEM image of a reference location in the center of the wafer. A Defect reference image is created based on the Reference image minus the Defect image. The exact coordinates of the defect is calculated based on the calculated defect position and the anomalies stage coordinate calculated when the high magnification SEM defect image is captured. The captured SEM image is processed through either DRSEM ADC binning, exporting to a Yield Analysis System (YAS), or a combination of both. Process Engineers, Yield Analysis Engineers or Failure Analysis Engineers will manually review the captured images to insure that either the YAS defect binning is accurately classifying the defects or that the DRSEM defect binning is accurately classifying the defects. This paper is an exploration of the feasibility of the utilization of a Hitachi RS4000 Defect Review SEM to perform Automatic Defect Classification with the objective of the total automated classification accuracy being greater than human based defect classification binning when the defects do not require multiple process step knowledge for accurate classification. The implementation of DRSEM ADC has the potential to improve the response time between defect detection and defect classification. Faster defect classification will allow for rapid response to yield anomalies that will ultimately reduce the wafer and/or the die yield.

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

DOE PAGES

Barr, Christopher M.; Li, Nan; Boyce, Brad L.; ...

2018-05-01

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barr, Christopher M.; Li, Nan; Boyce, Brad L.

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Engineering topological defect patterns of Bose condensates in shaken optical lattices

NASA Astrophysics Data System (ADS)

Feng, Lei; Clark, Logan W.; Gaj, Anita; Chin, Cheng

2017-04-01

Topological defects emerge and play an essential role in the dynamics of systems undergoing continuous, symmetry-breaking phase transitions. Here, we study the topological defects (domain walls) which form when a Bose condensate in a shaken optical lattice undergoes a quantum phase transition and separates into domains of superfluid with finite momentum. Here, we experimentally demonstrate the ability to control the pattern of domain walls using a digital micromirror device. We further explore implementations of this technique to study dynamics near the phase transition and the evolution of topological defects.

Experimental investigation on the microscopic structure of intrinsic paramagnetic point defects in amorphous silicon dioxide

NASA Astrophysics Data System (ADS)

Buscarino, G.

2007-11-01

In the present Ph.D. Thesis we report an experimental investigation on the effects of gamma- and beta-ray irradiation and of subsequent thermal treatment on many types of a-SiO2 materials, differing in the production methods, OH- and Al-content, and oxygen deficiencies. Our main objective is to gain further insight on the microscopic structures of the E'_gamma, E'_delta, E'_alpha and triplet paramagnetic centers, which are among the most important and studied class of radiation induced intrinsic point defects in a-SiO2. To pursue this objective, we use prevalently the EPR spectroscopy. In particular, our work is focused on the properties of the unpaired electrons wave functions involved in the defects, and this aspect is mainly investigated through the study of the EPR signals originating from the interaction of the unpaired electrons with 29Si magnetic nuclei (with nuclear spin I=1/2 and natural abundance 4.7 %). In addition, in some cases of interest, OA measurements are also performed with the aim to further characterize the electronic properties of the defects. Furthermore, due to its relevance for electronics application, the charge state of the defects is investigated by looking at the processes responsible for the generation of the defects of interest. Once these information were gained, the possible sites that can serve as precursors for defects formation are deduced, with the definitive purpose to obtain in the future more radiation resistant a-SiO2 materials in which the deleterious effects connected with the point defects are significantly reduced.

Optical transitions in two-dimensional topological insulators with point defects

NASA Astrophysics Data System (ADS)

Sablikov, Vladimir A.; Sukhanov, Aleksei A.

2016-12-01

Nontrivial properties of electronic states in topological insulators are inherent not only to the surface and boundary states, but to bound states localized at structure defects as well. We clarify how the unusual properties of the defect-induced bound states are manifested in optical absorption spectra in two-dimensional topological insulators. The calculations are carried out for defects with short-range potential. We find that the defects give rise to the appearance of specific features in the absorption spectrum, which are an inherent property of topological insulators. They have the form of two or three absorption peaks that are due to intracenter transitions between electron-like and hole-like bound states.

Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Egami, Takeshi; Stocks, G. Malcolm; ...

2018-01-01

Here, the role of d electrons in determining distributions of formation and migration energies for point defects in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys (CSAs) are studied regarding electron density deformation flexibility based on first-principles calculations. The disordered state is taken into account by constructing special quasirandom structures. The migration barriers are determined by directly optimizing the saddle point. It is found that the formation energies of interstitials in CSAs are lower than those in pure Ni, whereas the formation energies of vacancies are higher. In both NiCoCr and NiCoFeCr, Co-related dumbbell interstitials exhibit lower formation energies. Notably,more » the distributions of migration energies for Cr interstitials and vacancies exhibit a remarkable overlap region. A detailed analysis of electronic properties reveals that the electronic charge deformation flexibility regarding e g to t 2g transition has a dominant effect on defect energetics for different elements in CSAs. Thus the electron deformation ability is suggested as a key factor in understanding the peculiar defect behavior in CSAs.« less

Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Shijun; Egami, Takeshi; Stocks, G. Malcolm

Here, the role of d electrons in determining distributions of formation and migration energies for point defects in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys (CSAs) are studied regarding electron density deformation flexibility based on first-principles calculations. The disordered state is taken into account by constructing special quasirandom structures. The migration barriers are determined by directly optimizing the saddle point. It is found that the formation energies of interstitials in CSAs are lower than those in pure Ni, whereas the formation energies of vacancies are higher. In both NiCoCr and NiCoFeCr, Co-related dumbbell interstitials exhibit lower formation energies. Notably,more » the distributions of migration energies for Cr interstitials and vacancies exhibit a remarkable overlap region. A detailed analysis of electronic properties reveals that the electronic charge deformation flexibility regarding e g to t 2g transition has a dominant effect on defect energetics for different elements in CSAs. Thus the electron deformation ability is suggested as a key factor in understanding the peculiar defect behavior in CSAs.« less

Adding gauge fields to Kaplan's fermions

NASA Astrophysics Data System (ADS)

Blum, T.; Kärkkäinen, Leo

1994-04-01

We experiment with adding dynamical gauge field to Kaplan (defect) fermions. In the case of U (1) gauge theory we use an inhomogenous Higgs mechanism to restrict the 3d gauge dynamics to a planar 2d defect. In our simulations the 3d theory produce the correct 2d gauge dynamics. We measure fermion propagators with dynamical gauge fields. They posses the correct chiral structure. The fermions at the boundary of the support of the gauge field (waveguide) are non-chiral, and have a mass two times heavier than the chiral modes. Moreover, these modes cannot be excited by a source at the defect; implying that they are dynamically decoupled. We have also checked that the anomaly relation is fullfilled for the case of a smooth external gauge field.

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marrakchi, G.; Barbier, D.; Guillot, G.

Electrical and deep level transient spectroscopy measurements on Schottky barriers were performed in order to characterize electrically active defects in n-type GaAs (Bridgman substrates or liquid-phase epitaxial layers) after pulsed electron beam annealing. Both surface damage and bulk defects were observed in the Bridgman substrates depending on the pulse energy density. No electron traps were detected in the liquid-phase epitaxial layers before and after annealing for an energy density of 0.4 J/cm/sup 2/. The existence of an interfacial insulating layer at the metal-semiconductor interface, associated with As out-diffusion during the pulsed electron irradiation, was revealed by the abnormally high valuesmore » of the Schottky barrier diffusion potential. Moreover, two new electron traps with activation energy of 0.35 and 0.43 eV, called EP1 and EP2, were introduced in the Bridgman substrates after pulsed electron beam annealing. The presence of these traps, related to the As evaporation, was tentatively attributed to the decrease of the EL2 electron trap signal after 0.4-J/cm/sup 2/ annealing. It is proposed that these new defects states are due to the decomposition of the As/sub Ga/-As/sub i/ complex recently considered as the most probable defect configuration for the dominant EL2 electron trap usually detected in as-grown GaAs substrates.« less

Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jodin, L.; Tobola, J.; Pecheur, P.

2004-11-01

The structural and electron transport properties of the pure and Co-, Ti-, and Zr-substituted FeVSb half-Heusler phases have been investigated using x-ray diffraction, Moessbauer spectroscopy, and Electron Probe Microscopy Analysis as well as resistivity, thermopower, and Hall effect measurements in the 80-900 K temperature range. In a parallel study, the electronic structures of FeVSb and the aforementioned alloys were calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) in the LDA framework. The electronic densities of states and dispersion curves were obtained. The crystal structure stability and site preference analysis were addressed using total energy computations. Most ofmore » these experimental results correspond to electronic structure computations only if they take into account extra crystal defects such as antisite defects or vacancies present to various extents in the samples. Indeed a remarkable variation of KKR-CPA density of states occurring both in FeVSb and FeV{sub 1-x}Zr{sub x}Sb including defects may explain why FeVSb is not fully semiconducting as well as why there is a change of the thermopower sign in the FeV{sub 1-x}Zr{sub x}Sb versus x content.« less

Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation

PubMed Central

Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X.-Y.

2017-01-01

Lead halide perovskites have been demonstrated as high performance materials in solar cells and light-emitting devices. These materials are characterized by coherent band transport expected from crystalline semiconductors, but dielectric responses and phonon dynamics typical of liquids. This “crystal-liquid” duality implies that lead halide perovskites belong to phonon glass electron crystals, a class of materials believed to make the most efficient thermoelectrics. We show that the crystal-liquid duality and the resulting dielectric response are responsible for large polaron formation and screening of charge carriers, leading to defect tolerance, moderate charge carrier mobility, and radiative recombination properties. Large polaron formation, along with the phonon glass character, may also explain the marked reduction in hot carrier cooling rates in these materials. PMID:29043296

Reverse Dynamization

PubMed Central

Glatt, Vaida; Bartnikowski, Nicole; Quirk, Nicholas; Schuetz, Michael; Evans, Christopher

2016-01-01

Background: Reverse dynamization is a technology for enhancing the healing of osseous defects. With use of an external fixator, the axial stiffness across the defect is initially set low and subsequently increased. The purpose of the study described in this paper was to explore the efficacy of reverse dynamization under different conditions. Methods: Rat femoral defects were stabilized with external fixators that allowed the stiffness to be modulated on living animals. Recombinant human bone morphogenetic protein-2 (rhBMP-2) was implanted into the defects on a collagen sponge. Following a dose-response experiment, 5.5 μg of rhBMP-2 was placed into the defect under conditions of very low (25.4-N/mm), low (114-N/mm), medium (185-N/mm), or high (254-N/mm) stiffness. Reverse dynamization was evaluated with 2 different starting stiffnesses: low (114 N/mm) and very low (25.4 N/mm). In both cases, high stiffness (254 N/mm) was imposed after 2 weeks. Healing was assessed with radiographs, micro-computed tomography (μCT), histological analysis, and mechanical testing. Results: In the absence of dynamization, the medium-stiffness fixators provided the best healing. Reverse dynamization starting with very low stiffness was detrimental to healing. However, with low initial stiffness, reverse dynamization considerably improved healing with minimal residual cartilage, enhanced cortication, increased mechanical strength, and smaller callus. Histological analysis suggested that, in all cases, healing provoked by rhBMP-2 occurred by endochondral ossification. Conclusions: These data confirm the potential utility of reverse dynamization as a way of improving bone healing but indicate that the stiffness parameters need to be selected carefully. Clinical Relevance: Reverse dynamization may reduce the amount of rhBMP-2 needed to induce healing of recalcitrant osseous lesions, reduce the time to union, and decrease the need for prolonged external fixation. PMID:27098327

Effect of dose and size on defect engineering in carbon cluster implanted silicon wafers

NASA Astrophysics Data System (ADS)

Okuyama, Ryosuke; Masada, Ayumi; Shigematsu, Satoshi; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Okuda, Hidehiko; Kurita, Kazunari

2018-01-01

Carbon-cluster-ion-implanted defects were investigated by high-resolution cross-sectional transmission electron microscopy toward achieving high-performance CMOS image sensors. We revealed that implantation damage formation in the silicon wafer bulk significantly differs between carbon-cluster and monomer ions after implantation. After epitaxial growth, small and large defects were observed in the implanted region of carbon clusters. The electron diffraction pattern of both small and large defects exhibits that from bulk crystalline silicon in the implanted region. On the one hand, we assumed that the silicon carbide structure was not formed in the implanted region, and small defects formed because of the complex of carbon and interstitial silicon. On the other hand, large defects were hypothesized to originate from the recrystallization of the amorphous layer formed by high-dose carbon-cluster implantation. These defects are considered to contribute to the powerful gettering capability required for high-performance CMOS image sensors.

Molecular dynamics simulations of high energy cascade in ordered alloys: Defect production and subcascade division

NASA Astrophysics Data System (ADS)

Crocombette, Jean-Paul; Van Brutzel, Laurent; Simeone, David; Luneville, Laurence

2016-06-01

Displacement cascades have been calculated in two ordered alloys (Ni3Al and UO2) in the molecular dynamics framework using the CMDC (Cell Molecular Dynamics for Cascade) code (J.-P. Crocombette and T. Jourdan, Nucl. Instrum. Meth. B 352, 9 (2015)) for energies ranking between 0.1 and 580 keV. The defect production has been compared to the prediction of the NRT (Norgett, Robinson and Torrens) standard. One observes a decrease with energy of the number of defects compared to the NRT prediction at intermediate energies but, unlike what is commonly observed in elemental solids, the number of produced defects does not always turn to a linear variation with ballistic energy at high energies. The fragmentation of the cascade into subcascades has been studied through the analysis of surviving defect pockets. It appears that the common knowledge equivalence of linearity of defect production and subcascades division does not hold in general for alloys. We calculate the average number of subcascades and average number of defects per subcascades as a function of ballistic energy. We find an unexpected variety of behaviors for these two average quantities above the threshold for subcascade formation.

Theoretical Study of Defect Signatures in III-V and II-VI Semiconductors

DTIC Science & Technology

2006-03-01

collaboration with experimentalists at Linköpin University (Sweden), we identified the recently observed EPR signals in diluted GaPN to be Gallium ...the results from USPP calculations to all electron calculations. o Study NO-Zni complexes and other point defects in ZnO using USPP calculations...parameters for point defects in semiconductors. o Results on stability of NO-Zni complexes in ZnO and preliminary results on their electronic

Deep levels in as-grown and electron-irradiated n-type GaN studied by deep level transient spectroscopy and minority carrier transient spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duc, Tran Thien; School of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi; Pozina, Galia

2016-03-07

Development of high performance GaN-based devices is strongly dependent on the possibility to control and understand defects in material. Important information about deep level defects is obtained by deep level transient spectroscopy and minority carrier transient spectroscopy on as-grown and electron irradiated n-type bulk GaN with low threading dislocation density produced by halide vapor phase epitaxy. One hole trap labelled H1 (E{sub V} + 0.34 eV) has been detected on as-grown GaN sample. After 2 MeV electron irradiation, the concentration of H1 increases and at fluences higher than 5 × 10{sup 14 }cm{sup −2}, a second hole trap labelled H2 is observed. Simultaneously, the concentration of twomore » electron traps, labelled T1 (E{sub C} – 0.12 eV) and T2 (E{sub C} – 0.23 eV), increases. By studying the increase of the defect concentration versus electron irradiation fluence, the introduction rate of T1 and T2 using 2 MeV- electrons was determined to be 7 × 10{sup −3 }cm{sup −1} and 0.9 cm{sup −1}, respectively. Due to the low introduction rate of T1, it is suggested that the defect is associated with a complex. The high introduction rate of trap H1 and T2 suggests that the defects are associated with primary intrinsic defects or complexes. Some deep levels previously observed in irradiated GaN layers with higher threading dislocation densities are not detected in present investigation. It is therefore suggested that the absent traps may be related to primary defects segregated around dislocations.« less

Localization of holes near charged defects in orbitally degenerate, doped Mott insulators

NASA Astrophysics Data System (ADS)

Avella, Adolfo; Oleś, Andrzej M.; Horsch, Peter

2018-05-01

We study the role of charged defects, disorder and electron-electron (e-e) interactions in a multiband model for t2g electrons in vanadium perovskites R1-xCaxVO3 (R = La,…,Y). By means of unrestricted Hartree-Fock calculations, we find that the atomic multiplet structure persists up to 50% Ca doping. Using the inverse participation number, we explore the degree of localization and its doping dependence for all electronic states. The observation of strongly localized wave functions is consistent with our conjecture that doped holes form spin-orbital polarons that are strongly bound to the charged Ca2+ defects. Interestingly, the long-range e-e interactions lead to a discontinuity in the wave function size across the chemical potential, where the electron removal states are more localized than the addition states.

Self healing of defected graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Jianhui; Shi, Tuwan; Cai, Tuocheng

For electronics applications, defects in graphene are usually undesirable because of their ability to scatter charge carriers, thereby reduce the carrier mobility. It would be extremely useful if the damage can be repaired. In this work, we employ Raman spectroscopy, X-ray photoemission spectroscopy, transmission electron microscopy, and electrical measurements to study defects in graphene introduced by argon plasma bombardment. We have found that majority of these defects can be cured by a simple thermal annealing process. The self-healing is attributed to recombination of mobile carbon adatoms with vacancies. With increasing level of plasma induced damage, the self-healing becomes less effective.

Folding and stacking defects of graphene flakes probed by electron nanobeam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Persichetti, L.; Fanfoni, M.; Sgarlata, A.

2011-07-25

Combining nanoscale imaging with local electron spectroscopy and diffraction has provided direct information on folding and stacking defects of graphene flakes produced by unrolled multi-walled carbon nanotubes. Structural data obtained by nanoarea electron diffraction complemented with systematic electron energy loss spectroscopy measurements of the surface plasmon losses of single flakes show the presence of flat bilayer regions coexisting with folded areas where the topology of buckled graphene resembles that of warped carbon nanostructures.

Complex photonic lattices embedded with tailored intrinsic defects by a dynamically reconfigurable single step interferometric approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xavier, Jolly, E-mail: jolly.xavierp@physics.iitd.ac.in; Joseph, Joby, E-mail: joby@physics.iitd.ac.in

2014-02-24

We report sculptured diverse photonic lattices simultaneously embedded with intrinsic defects of tunable type, number, shape as well as position by a single-step dynamically reconfigurable fabrication approach based on a programmable phase spatial light modulator-assisted interference lithography. The presented results on controlled formation of intrinsic defects in periodic as well as transversely quasicrystallographic lattices, irrespective and independent of their designed lattice geometry, portray the flexibility and versatility of the approach. The defect-formation in photonic lattices is also experimentally analyzed. Further, we also demonstrate the feasibility of fabrication of such defects-embedded photonic lattices in a photoresist, aiming concrete integrated photonic applications.

Influence of a Levelness Defect in a Thrust Bearing on the Dynamic Behaviour of AN Elastic Shaft

NASA Astrophysics Data System (ADS)

BERGER, S.; BONNEAU, O.; FRÊNE, J.

2002-01-01

This paper examines the non-linear dynamic behaviour of a flexible shaft. The shaft is mounted on two journal bearings and the axial load is supported by a defective hydrodynamic thrust bearing at one end. The defect is a levelness defect of the rotor. The thrust bearing behaviour must be considered to be non-linear because of the effects of the defect. The shaft is modelled with typical beam finite elements including effects such as the gyroscopic effects. A modal technique is used to reduce the number of degrees of freedom. Results show that the thrust bearing defects introduce supplementary critical speeds. The linear approach is unable to show the supplementary critical speeds which are obtained only by using non-linear analysis.

Resonant optical spectroscopy and coherent control of Cr4+ spin ensembles in SiC and GaN

NASA Astrophysics Data System (ADS)

Koehl, William

Spins bound to point defects have emerged as an important resource in quantum information and spintronic technologies, especially as new materials systems have been developed that enable robust and precise quantum state control via optical, electronic, or mechanical degrees of freedom. In an effort to broaden the range of materials platforms available to such defect-based quantum technologies, we have recently begun exploring optically active transition metal ion spins doped into common wide-bandgap semiconductors. The spins of such ions are derived in part from unpaired d orbital electron states, suggesting in some cases that they may be portable across multiple materials systems. This in contrast to many vacancy-related defect spins such as the diamond nitrogen vacancy center or silicon carbide divacancy, which are formed primarily from the dangling bond states of the host. Here we demonstrate ensemble optical spin polarization and time-resolved optically detected magnetic resonance (ODMR) of the S = 1 electronic ground state of chromium (Cr4+) impurities in silicon carbide (SiC) and gallium nitride (GaN). We find that these impurities possess narrow optical linewidths (<8.5 GHz at cryogenic temperatures) that allow us to optically resolve the magnetic sublevels of the spins even when probing a large ensemble of many ions simultaneously. This enables us to directly polarize and probe the Cr4+ spins using straightforward optical techniques, which we then combine with coherent microwave excitation in order to characterize the dynamical properties of the ensemble. Significantly, these near-infrared emitters also possess exceptionally weak phonon sidebands, ensuring that >73% of the overall optical emission is contained within the defects' zero-phonon lines. These characteristics make the Cr4+ ion system a promising target for further study in the ongoing effort to integrate optically active quantum states within common optoelectronic materials. In collaboration with B. Diler, S. J. Whiteley, A. Bourassa, N. T. Son, E. Janzén, and D. D. Awschalom. This work supported by AFOSR, ARO, NSF MRSEC, the Argonne LDRD Program, LiLi-NFM, and the Knut and Alice Wallenberg Foundation.

Pulse Phase Dynamic Thermal Tomography Investigation on the Defects of the Solid-Propellant Missile Engine Cladding Layer

NASA Astrophysics Data System (ADS)

Peng, Wei; Wang, Fei; Liu, Jun-yan; Xiao, Peng; Wang, Yang; Dai, Jing-min

2018-04-01

Pulse phase dynamic thermal tomography (PP-DTT) was introduced as a nondestructive inspection technique to detect the defects of the solid-propellant missile engine cladding layer. One-dimensional thermal wave mathematical model stimulated by pulse signal was developed and employed to investigate the thermal wave transmission characteristics. The pulse phase algorithm was used to extract the thermal wave characteristic of thermal radiation. Depth calibration curve was obtained by fuzzy c-means algorithm. Moreover, PP-DTT, a depth-resolved photothermal imaging modality, was employed to enable three-dimensional (3D) visualization of cladding layer defects. The comparison experiment between PP-DTT and classical dynamic thermal tomography was investigated. The results showed that PP-DTT can reconstruct the 3D topography of defects in a high quality.

Defects and annealing studies in 1-Me electron irradiated (AlGa)As-GaAs solar cells

NASA Technical Reports Server (NTRS)

Li, S. S.; Wang, W. L.; Loo, R. Y.; Rahilly, W. P.

1982-01-01

The deep-level defects and recombination mechanisms in the one-MeV electron irradiated (AlGa)As-GaAs solar cells under various irradiation and annealing conditions are discussed. Deep-level transient spectroscopy (DLTS) and capacitance-voltage (CV) techniques were used to determine the defect and recombination parameters such as energy levels and defect density, carrier capture cross sections and lifetimes for both electron and hole traps as well as hole diffusion lengths in these electron irradiated GaAs solar cells. GaAs solar cells used in this study were prepared by the infinite solution melt liquid phase epitaxial (LPE) technique at Hughes Research Lab., with (Al0.9Ga0.1)-As window layer, Be-diffused p-GaAs layer on Sn-doped n-GaAs or undoped n-GaAs active layer grown on n(+)-GaAs substrate. Mesa structure with area of 5.86x1000 sq cm was fabricated. Three different irradiation and annealing experiments were performed on these solar cells.

Origin of subgap states in amorphous In-Ga-Zn-O

NASA Astrophysics Data System (ADS)

Körner, Wolfgang; Urban, Daniel F.; Elsässer, Christian

2013-10-01

We present a density functional theory analysis of stoichiometric and nonstoichiometric, crystalline and amorphous In-Ga-Zn-O (c-IGZO, a-IGZO), which connects the recently experimentally discovered electronic subgap states to structural features of a-IGZO. In particular, we show that undercoordinated oxygen atoms create electronic defect levels in the lower half of the band gap up to about 1.5 eV above the valence band edge. As a second class of fundamental defects that appear in a-IGZO, we identify mainly pairs of metal atoms which are not separated by oxygen atoms in between. These defects cause electronic defect levels in the upper part of the band gap. Furthermore, we show that hydrogen doping can suppress the deep levels due to undercoordinated oxygen atoms while those of metal defects just undergo a shift within the band gap. Altogether our results provide an explanation for the experimentally observed effect that hydrogen doping increases the transparency and improves the conductivity of a-IGZO.

The importance of transmission electron microscopy analysis of spermatozoa: Diagnostic applications and basic research.

PubMed

Moretti, Elena; Sutera, Gaetano; Collodel, Giulia

2016-06-01

This review is aimed at discussing the role of ultrastructural studies on human spermatozoa and evaluating transmission electron microscopy as a diagnostic tool that can complete andrology protocols. It is clear that morphological sperm defects may explain decreased fertilizing potential and acquire particular value in the field of male infertility. Electron microscopy is the best method to identify systematic or monomorphic and non-systematic or polymorphic sperm defects. The systematic defects are characterized by a particular anomaly that affects the vast majority of spermatozoa in a semen sample, whereas a heterogeneous combination of head and tail defects found in variable percentages are typically non-systematic or polymorphic sperm defects. A correct diagnosis of these specific sperm alterations is important for choosing the male infertility's therapy and for deciding to turn to assisted reproduction techniques. Transmission electron microscopy (TEM) also represents a valuable method to explore the in vitro effects of different compounds (for example drugs with potential spermicidal activity) on the morphology of human spermatozoa. Finally, TEM used in combination with immunohistochemical techniques, integrates structural and functional aspects that provide a wide horizon in the understanding of sperm physiology and pathology. transmission electron microscopy: TEM; World Health Organization: WHO; light microscopy: LM; motile sperm organelle morphology examination: MSOME; intracytoplasmic morphologically selected sperm injection: IMSI; intracytoplasmic sperm injection: ICSI; dysplasia of fibrous sheath: DFS; primary ciliary dyskinesia: PCD; outer dense fibers: ODF; assisted reproduction technologies: ART; scanning electron microscopy: SEM; polyvinylpirrolidone: PVP; tert-butylhydroperoxide: TBHP.

Kikuchi ultrafast nanodiffraction in four-dimensional electron microscopy

PubMed Central

Yurtsever, Aycan; Zewail, Ahmed H.

2011-01-01

Coherent atomic motions in materials can be revealed using time-resolved X-ray and electron Bragg diffraction. Because of the size of the beam used, typically on the micron scale, the detection of nanoscale propagating waves in extended structures hitherto has not been reported. For elastic waves of complex motions, Bragg intensities contain all polarizations and they are not straightforward to disentangle. Here, we introduce Kikuchi diffraction dynamics, using convergent-beam geometry in an ultrafast electron microscope, to selectively probe propagating transverse elastic waves with nanoscale resolution. It is shown that Kikuchi band shifts, which are sensitive only to the tilting of atomic planes, reveal the resonance oscillations, unit cell angular amplitudes, and the polarization directions. For silicon, the observed wave packet temporal envelope (resonance frequency of 33 GHz), the out-of-phase temporal behavior of Kikuchi’s edges, and the magnitude of angular amplitude (0.3 mrad) and polarization elucidate the nature of the motion: one that preserves the mass density (i.e., no compression or expansion) but leads to sliding of planes in the antisymmetric shear eigenmode of the elastic waveguide. As such, the method of Kikuchi diffraction dynamics, which is unique to electron imaging, can be used to characterize the atomic motions of propagating waves and their interactions with interfaces, defects, and grain boundaries at the nanoscale. PMID:21245348

Defect annealing of alpha-particle irradiated n-GaAs

NASA Astrophysics Data System (ADS)

Goodman, S. A.; Auret, F. D.; Myburg, G.

1994-09-01

The annealing behaviour of irradiation induced defects in n-type GaAs irradiated at 300 K with 5.4 MeV alpha-particles from an americium-241 (Am-241) radio nuclide have been investigated. The annealing kinetics are presented for the alpha-particle induced defects Eα1 Eα5 detected in Organo-Metallic Vapor Phase Epitaxially (OMVPE) grown n-GaAs doped with silicon to 1.2×1016 cm-3, these kinetics are compared to those obtained for similar defects (E1 E5) detected after electron irradiation. While defects Pα1 and Pα2 were detected after removal of the electron defects Eα4 and Eα5, respectively, a new defect labelled Pα0, located 0.152 eV below the conduction band, was introduced by annealing. The thermal behaviour and trap characteristics of these three defects (Pα0 Pα2) are presented. In an attempt to further characterise defects Pα0 and Pα1 a preiliminary study investigating the emission rate field dependence of these defects was conducted, it was observed that defect Pα0 exhibited a fairly strong field dependence while Pα1 exhibited a much weaker dependence.

Characterization and manipulation of individual defects in insulating hexagonal boron nitride using scanning tunnelling microscopy.

PubMed

Wong, Dillon; Velasco, Jairo; Ju, Long; Lee, Juwon; Kahn, Salman; Tsai, Hsin-Zon; Germany, Chad; Taniguchi, Takashi; Watanabe, Kenji; Zettl, Alex; Wang, Feng; Crommie, Michael F

2015-11-01

Defects play a key role in determining the properties and technological applications of nanoscale materials and, because they tend to be highly localized, characterizing them at the single-defect level is of particular importance. Scanning tunnelling microscopy has long been used to image the electronic structure of individual point defects in conductors, semiconductors and ultrathin films, but such single-defect electronic characterization remains an elusive goal for intrinsic bulk insulators. Here, we show that individual native defects in an intrinsic bulk hexagonal boron nitride insulator can be characterized and manipulated using a scanning tunnelling microscope. This would typically be impossible due to the lack of a conducting drain path for electrical current. We overcome this problem by using a graphene/boron nitride heterostructure, which exploits the atomically thin nature of graphene to allow the visualization of defect phenomena in the underlying bulk boron nitride. We observe three different defect structures that we attribute to defects within the bulk insulating boron nitride. Using scanning tunnelling spectroscopy we obtain charge and energy-level information for these boron nitride defect structures. We also show that it is possible to manipulate the defects through voltage pulses applied to the scanning tunnelling microscope tip.

Probability of detection of defects in coatings with electronic shearography

NASA Astrophysics Data System (ADS)

Maddux, Gary A.; Horton, Charles M.; Lansing, Matthew D.; Gnacek, William J.; Newton, Patrick L.

1994-07-01

The goal of this research was to utilize statistical methods to evaluate the probability of detection (POD) of defects in coatings using electronic shearography. The coating system utilized in the POD studies was to be the paint system currently utilized on the external casings of the NASA Space Transportation System (STS) Revised Solid Rocket Motor (RSRM) boosters. The population of samples was to be large enough to determine the minimum defect size for 90 percent probability of detection of 95 percent confidence POD on these coatings. Also, the best methods to excite coatings on aerospace components to induce deformations for measurement by electronic shearography were to be determined.

Probability of detection of defects in coatings with electronic shearography

NASA Technical Reports Server (NTRS)

Maddux, Gary A.; Horton, Charles M.; Lansing, Matthew D.; Gnacek, William J.; Newton, Patrick L.

1994-01-01

The goal of this research was to utilize statistical methods to evaluate the probability of detection (POD) of defects in coatings using electronic shearography. The coating system utilized in the POD studies was to be the paint system currently utilized on the external casings of the NASA Space Transportation System (STS) Revised Solid Rocket Motor (RSRM) boosters. The population of samples was to be large enough to determine the minimum defect size for 90 percent probability of detection of 95 percent confidence POD on these coatings. Also, the best methods to excite coatings on aerospace components to induce deformations for measurement by electronic shearography were to be determined.

Probability of detection of defects in coatings with electronic shearography

NASA Technical Reports Server (NTRS)

Russell, S. S.; Lansing, M. D.; Horton, C. M.; Gnacek, W. J.

1995-01-01

The goal of this research was to utilize statistical methods to evaluate the probability of detection (POD) of defects in coatings using electronic shearography. The coating system utilized in the POD studies was to be the paint system currently utilized on the external casings of the NASA space transportation system reusable solid rocket motor boosters. The population of samples was to be large enough to determine the minimum defect size for 90-percent POD of 95-percent confidence POD on these coatings. Also, the best methods to excite coatings on aerospace components to induce deformations for measurement by electronic shearography were to be determined.

Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zeier, Wolfgang G.; Anand, Shashwat; Huang, Lihong

The 18-electron rule is a widely used criterion in the search for new half-Heusler thermoelectric materials. However, several 19-electron compounds such as NbCoSb have been found to be stable and exhibit thermoelectric properties rivaling state-of-the art materials. Using synchrotron X-ray diffraction and density functional theory calculations, we show that samples with nominal (19-electron) composition NbCoSb actually contain a half-Heusler phase with composition Nb0.84CoSb. The large amount of stable Nb vacancies reduces the overall electron count, which brings the stoichiometry of the compound close to an 18-electron count, and stabilizes the material. Excess electrons beyond 18 electrons provide heavy doping neededmore » to make these good thermoelectric materials. This work demonstrates that considering possible defect chemistry and allowing small variation of electron counting leads to extra degrees of freedom for tailoring thermoelectric properties and exploring new compounds. Here we discuss the 18-electron rule as a guide to find defect-free half-Heusler semiconductors. Other electron counts such as 19-electron NbCoSb can also be expected to be stable as n-type metals, perhaps with cation vacancy defects to reduce the electron count.« less

Properties of single-layer graphene with supercell doped by one defect only

NASA Astrophysics Data System (ADS)

Wang, Zongguo; Qin, Shaojing; Wang, Chuilin

2017-10-01

Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd-Scuseria-Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated.

Dynamic Control of Topological Defects in Artificial Colloidal Ice

DOE PAGES

Libál, A.; Nisoli, C.; Reichhardt, C.; ...

2017-04-05

We demonstrate the use of an external field to stabilize and control defect lines connecting topological monopoles in spin ice. For definiteness we perform Brownian dynamics simulations with realistic units mimicking experimentally realized artificial colloidal spin ice systems, and show how defect lines can grow, shrink or move under the action of direct and alternating fields. Asymmetric alternating biasing forces can cause the defect line to ratchet in either direction, making it possible to precisely position the line at a desired location. Such manipulation could be employed to achieve mobile information storage in these metamaterials.

Dynamic Control of Topological Defects in Artificial Colloidal Ice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Libál, A.; Nisoli, C.; Reichhardt, C.

We demonstrate the use of an external field to stabilize and control defect lines connecting topological monopoles in spin ice. For definiteness we perform Brownian dynamics simulations with realistic units mimicking experimentally realized artificial colloidal spin ice systems, and show how defect lines can grow, shrink or move under the action of direct and alternating fields. Asymmetric alternating biasing forces can cause the defect line to ratchet in either direction, making it possible to precisely position the line at a desired location. Such manipulation could be employed to achieve mobile information storage in these metamaterials.

Direct Proof of a Defect-Modulated Gap Transition in Semiconducting Nanotubes.

PubMed

Senga, Ryosuke; Pichler, Thomas; Yomogida, Yohei; Tanaka, Takeshi; Kataura, Hiromichi; Suenaga, Kazu

2018-06-13

Measurements of optical properties at a nanometer level are of central importance for the characterization of optoelectronic devices. It is, however, difficult to use conventional light-probe measurements to determine the local optical properties from a single quantum object with nanometrical inhomogeneity. Here, we successfully measured the optical gap transitions of an individual semiconducting carbon nanotube with defects by using a monochromated electron source as a probe. The optical conductivity extracted from an electron energy-loss spectrum for a certain type of defect presents a characteristic modification near the lowest excitation peak ( E 11 ), where excitons and nonradiative transitions, as well as phonon-coupled excitations, are strongly involved. Detailed line-shape analysis of the E 11 peak clearly shows different degrees of exciton lifetime shortening and electronic state modification according to the defect type.

Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels.

PubMed

Huang, Bolong; Sun, Mingzi

2017-04-05

An energy conversion model has been established for the intrinsic persistent luminescence in solids related to the native point defect levels, formations, and transitions. In this study, we showed how the recombination of charge carriers between different defect levels along the zero phonon line (ZPL) can lead to energy conversions supporting the intrinsic persistent phosphorescence in solids. This suggests that the key driving force for this optical phenomenon is the pair of electrons hopping between different charged defects with negative-U eff . Such a negative correlation energy will provide a sustainable energy source for electron-holes to further recombine in a new cycle with a specific quantum yield. This will help us to understand the intrinsic persistent luminescence with respect to native point defect levels as well as the correlations of electronics and energetics.

Effect of proton irradiation on superconductivity in optimally doped BaFe 2 ( As 1 - x P x ) 2 single crystals

DOE PAGES

Smylie, M. P.; Leroux, M.; Mishra, V.; ...

2016-03-10

In this paper, irradiation with 4 MeV protons was used to systematically introduce defects in single crystals of the iron-arsenide superconductor BaFe 2(As 1-xP x) 2, x = 0.33. The effect of disorder on the low-temperature behavior of the London penetration depth λ(T) and transition temperature T c was investigated. In nearly optimally doped samples with T c ~ 29 K, signatures of a superconducting gap with nodes were observed. Contrary to previous reports on electron-irradiated crystals, we do not see a disorder-driven lifting of accidental nodes, and we observe that proton-induced defects are weaker pair breakers than electron-induced defects.more » Finally, we attribute our findings to anisotropic electron scattering caused by proton irradiation defects.« less

I2 basal stacking fault as a degradation mechanism in reverse gate-biased AlGaN/GaN HEMTs

NASA Astrophysics Data System (ADS)

Lang, A. C.; Hart, J. L.; Wen, J. G.; Miller, D. J.; Meyer, D. J.; Taheri, M. L.

2016-09-01

Here, we present the observation of a bias-induced, degradation-enhancing defect process in plasma-assisted molecular beam epitaxy grown reverse gate-biased AlGaN/GaN high electron mobility transistors (HEMTs), which is compatible with the current theoretical framework of HEMT degradation. Specifically, we utilize both conventional transmission electron microscopy and aberration-corrected transmission electron microscopy to analyze microstructural changes in not only high strained regions in degraded AlGaN/GaN HEMTs but also the extended gate-drain access region. We find a complex defect structure containing an I2 basal stacking fault and offer a potential mechanism for device degradation based on this defect structure. This work supports the reality of multiple failure mechanisms during device operation and identifies a defect potentially involved with device degradation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kozlovski, V. V.; Lebedev, A. A.; Bogdanova, E. V.

The model of conductivity compensation in SiC under irradiation with high-energy electrons is presented. The following processes are considered to cause a decrease in the free carrier concentration: (i) formation of deep traps by intrinsic point defects, Frenkel pairs produced by irradiation; (ii) 'deactivation' of the dopant via formation of neutral complexes including a dopant atom and a radiation-induced point defect; and (iii) formation of deep compensating traps via generation of charged complexes constituted by a dopant atom and a radiation-induced point defect. To determine the compensation mechanism, dose dependences of the deep compensation of moderately doped SiC (CVD) undermore » electron irradiation have been experimentally studied. It is demonstrated that, in contrast to n-FZ-Si, moderately doped SiC (CVD) exhibits linear dependences (with a strongly nonlinear dependence observed for Si). Therefore, the conductivity compensation in silicon carbide under electron irradiation occurs due to deep traps formed by primary radiation defects (vacancies and interstitial atoms) in the silicon and carbon sublattices. It is known that the compensation in silicon is due to the formation of secondary radiation defects that include a dopant atom. It is shown that, in contrast to n-SiC (CVD), primary defects in only the carbon sublattice of moderately doped p-SiC (CVD) cannot account for the compensation process. In p-SiC, either primary defects in the silicon sublattice or defects in both sublattices are responsible for the conductivity compensation.« less

Influence of Substrate Bonding and Surface Morphology on Dynamic Organic Layer Growth: Perylenetetracarboxylic Dianhydride on Au(111).

PubMed

Schmidt, Thomas; Marchetto, Helder; Groh, Ullrich; Fink, Rainer H; Freund, Hans-Joachim; Umbach, Eberhard

2018-05-15

We investigated the dynamics of the initial growth of the first epitaxial layers of perylenetetracarboxylic dianhydride (PTCDA) on the Au(111) surface with high lateral resolution using the aberration-corrected spectro-microscope SMART. With this instrument, we could simultaneously study the different adsorption behaviors and layer growth on various surface areas consisting of either a distribution of flat (111) terraces, separated by single atomic steps ("ideal surface"), or on areas with a high density of step bunches and defects ("realistic surface"). The combined use of photoemission electron microscopy, low-energy electron microscopy, and μ-spot X-ray absorption provided a wealth of new information, showing that the growth of the archetype molecule PTCDA not only has similarities but also has significant differences when comparing Au(111) and Ag(111) substrate surfaces. For instance, under otherwise identical preparation conditions, we observed different growth mechanisms on different surface regions, depending on the density of step bunches. In addition, we studied the spatially resolved desorption behavior which also depends on the substrate morphology.

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

PubMed Central

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

2017-01-01

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. Here, we study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. We find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. These results demonstrate clearly (and quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC. PMID:28304397

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. We study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. Here, we find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. Our results demonstrate clearly (andmore » quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC.« less

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

2017-03-17

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. We study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. Here, we find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. Our results demonstrate clearly (andmore » quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC.« less

Point defects in ZnO: an approach from first principles

PubMed Central

Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Tanaka, Isao

2011-01-01

Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximation (GGA) to DFT, LDA+U/GGA+U, hybrid Hartree–Fock density functionals, sX and GW approximation. Results significantly depend on the approximation to exchange correlation, the simulation models for defects and the post-processes to correct shortcomings of the approximation and models. The choice of a proper approach is, therefore, crucial for reliable theoretical predictions. First-principles studies have provided an insight into the energetics and atomic and electronic structures of native point defects and impurities and defect-induced properties of ZnO. Native defects that are relevant to the n-type conductivity and the non-stoichiometry toward the O-deficient side in reduced ZnO have been debated. It is suggested that the O vacancy is responsible for the non-stoichiometry because of its low formation energy under O-poor chemical potential conditions. However, the O vacancy is a very deep donor and cannot be a major source of carrier electrons. The Zn interstitial and anti-site are shallow donors, but these defects are unlikely to form at a high concentration in n-type ZnO under thermal equilibrium. Therefore, the n-type conductivity is attributed to other sources such as residual impurities including H impurities with several atomic configurations, a metastable shallow donor state of the O vacancy, and defect complexes involving the Zn interstitial. Among the native acceptor-type defects, the Zn vacancy is dominant. It is a deep acceptor and cannot produce a high concentration of holes. The O interstitial and anti-site are high in formation energy and/or are electrically inactive and, hence, are unlikely to play essential roles in electrical properties. Overall defect energetics suggests a preference for the native donor-type defects over acceptor-type defects in ZnO. The O vacancy, Zn interstitial and Zn anti-site have very low formation energies when the Fermi level is low. Therefore, these defects are expected to be sources of a strong hole compensation in p-type ZnO. For the n-type doping, the compensation of carrier electrons by the native acceptor-type defects can be mostly suppressed when O-poor chemical potential conditions, i.e. low O partial pressure conditions, are chosen during crystal growth and/or doping. PMID:27877390

40 CFR 86.1806-01 - On-board diagnostics.

Code of Federal Regulations, 2010 CFR

2010-07-01

...-board diagnostic system during the certification process, that functions properly on low-sulfur gasoline... equipped. (1) A catalyst is replaced with a deteriorated or defective catalyst, or an electronic simulation... oxygen sensor is replaced with a deteriorated or defective oxygen sensor, or an electronic simulation of...

Defect characterization of proton irradiated GaAs pn-junction diodes with layers of InAs quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, Shin-ichiro, E-mail: sato.shinichiro@jaea.go.jp; Optoelectronics and Radiation Effects Branch, U.S. Naval Research Laboratory, Washington, DC 20375; Schmieder, Kenneth J.

2016-05-14

In order to expand the technology of III-V semiconductor devices with quantum structures to both terrestrial and space use, radiation induced defects as well as native defects generated in the quantum structures should be clarified. Electrically active defects in GaAs p{sup +}n diodes with embedded ten layers of InAs quantum dots (QDs) are investigated using Deep Level Transient Fourier Spectroscopy. Both majority carrier (electron) and minority carrier (hole) traps are characterized. In the devices of this study, GaP layers are embedded in between the QD layers to offset the compressive stress introduced during growth of InAs QDs. Devices are irradiatedmore » with high energy protons for three different fluences at room temperature in order to characterize radiation induced defects. Seven majority electron traps and one minority hole trap are found after proton irradiation. It is shown that four electron traps induced by proton irradiation increase in proportion to the fluence, whereas the EL2 trap, which appears before irradiation, is not affected by irradiation. These defects correspond to electron traps previously identified in GaAs. In addition, a 0.53 eV electron trap and a 0.14 eV hole trap are found in the QD layers before proton irradiation. It is shown that these native traps are also unaffected by irradiation. The nature of the 0.14 eV hole trap is thought to be Ga-vacancies in the GaP strain balancing layers.« less

Impact of defects on the electrical transport, optical properties and failure mechanisms of GaN nanowires.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Armstrong, Andrew M.; Aubry, Sylvie; Shaner, Eric Arthur

2010-09-01

We present the results of a three year LDRD project that focused on understanding the impact of defects on the electrical, optical and thermal properties of GaN-based nanowires (NWs). We describe the development and application of a host of experimental techniques to quantify and understand the physics of defects and thermal transport in GaN NWs. We also present the development of analytical models and computational studies of thermal conductivity in GaN NWs. Finally, we present an atomistic model for GaN NW electrical breakdown supported with experimental evidence. GaN-based nanowires are attractive for applications requiring compact, high-current density devices such asmore » ultraviolet laser arrays. Understanding GaN nanowire failure at high-current density is crucial to developing nanowire (NW) devices. Nanowire device failure is likely more complex than thin film due to the prominence of surface effects and enhanced interaction among point defects. Understanding the impact of surfaces and point defects on nanowire thermal and electrical transport is the first step toward rational control and mitigation of device failure mechanisms. However, investigating defects in GaN NWs is extremely challenging because conventional defect spectroscopy techniques are unsuitable for wide-bandgap nanostructures. To understand NW breakdown, the influence of pre-existing and emergent defects during high current stress on NW properties will be investigated. Acute sensitivity of NW thermal conductivity to point-defect density is expected due to the lack of threading dislocation (TD) gettering sites, and enhanced phonon-surface scattering further inhibits thermal transport. Excess defect creation during Joule heating could further degrade thermal conductivity, producing a viscous cycle culminating in catastrophic breakdown. To investigate these issues, a unique combination of electron microscopy, scanning luminescence and photoconductivity implemented at the nanoscale will be used in concert with sophisticated molecular-dynamics calculations of surface and defect-mediated NW thermal transport. This proposal seeks to elucidate long standing material science questions for GaN while addressing issues critical to realizing reliable GaN NW devices.« less

Crystal defect studies using x-ray diffuse scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Larson, B.C.

1980-01-01

Microscopic lattice defects such as point (single atom) defects, dislocation loops, and solute precipitates are characterized by local electronic density changes at the defect sites and by distortions of the lattice structure surrounding the defects. The effect of these interruptions of the crystal lattice on the scattering of x-rays is considered in this paper, and examples are presented of the use of the diffuse scattering to study the defects. X-ray studies of self-interstitials in electron irradiated aluminum and copper are discussed in terms of the identification of the interstitial configuration. Methods for detecting the onset of point defect aggregation intomore » dislocation loops are considered and new techniques for the determination of separate size distributions for vacancy loops and interstitial loops are presented. Direct comparisons of dislocation loop measurements by x-rays with existing electron microscopy studies of dislocation loops indicate agreement for larger size loops, but x-ray measurements report higher concentrations in the smaller loop range. Methods for distinguishing between loops and three-dimensional precipitates are discussed and possibilities for detailed studies considered. A comparison of dislocation loop size distributions obtained from integral diffuse scattering measurements with those from TEM show a discrepancy in the smaller sizes similar to that described above.« less

Spatially-resolved studies on the role of defects and boundaries in electronic behavior of 2D materials

NASA Astrophysics Data System (ADS)

Hus, Saban M.; Li, An-Ping

2017-08-01

Two-dimensional (2D) materials are intrinsically heterogeneous. Both localized defects, such as vacancies and dopants, and mesoscopic boundaries, such as surfaces and interfaces, give rise to compositional or structural heterogeneities. The presence of defects and boundaries can break lattice symmetry, modify the energy landscape, and create quantum confinement, leading to fascinating electronic properties different from the ;ideal; 2D sheets. This review summarizes recent progress in understanding the roles of defects and boundaries in electronic, magnetic, thermoelectric, and transport properties of 2D layered materials. The focus is on the understanding of correlation of atomic-scale structural information with electronic functions by interrogating heterogeneities individually. The materials concerned are graphene, transition metal dichalcogenides (TMDs), hexagonal boron nitride (hBN), and topological insulators (TIs). The experimental investigations benefit from new methodologies and techniques in scanning tunneling microscopy (STM), including spin-polarized STM, scanning tunneling potentiometry (STP), scanning tunneling thermopower microscopy, and multi-probe STM. The experimental effort is complemented by the computational and theoretical approaches, capable of discriminating between closely competing states and achieving the length scales necessary to bridge across features such as local defects and complex heterostructures. The goal is to provide a general view of current understanding and challenges in studying the heterogeneities in 2D materials and to evaluate the potential of controlling and exploiting these heterogeneities for novel functionalities and electron devices.

Structural and electronic properties of double-walled boron nitride nanocones

NASA Astrophysics Data System (ADS)

Brito, E.; Silva, T. S.; Guerra, T.; Leite, L.; Azevedo, S.; Freitas, A.; Kaschny, J. R.

2018-01-01

First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment.

Two-stage synergy of electronic energy loss with defects in LiTaO 3 under ion irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellami, Neila; Crespillo, Miguel L.; Zhang, Yanwen

Understanding energy dissipation in electronic and atomic subsystems and subsequent defect evolution is a scientific challenge. Separate and combined effects of electronic and nuclear energy deposition in z-cut LiTaO 3 have been investigated. Irradiation of pristine LiTaO 3 samples with 2 MeV Ta ions leads to amorphization due to atomic displacement damage, described by a disorder accumulation model. Here, while 21 MeV Si ions do not produce significant damage in pristine LiTaO 3, introduction of pre-existing defects sensitizes LiTaO 3 to the formation of ion tracks from the electronic energy loss by 21 MeV Si ions that induce a synergisticmore » two-stage phase transition process.« less

Two-stage synergy of electronic energy loss with defects in LiTaO 3 under ion irradiation

DOE PAGES

Sellami, Neila; Crespillo, Miguel L.; Zhang, Yanwen; ...

2018-03-27

Understanding energy dissipation in electronic and atomic subsystems and subsequent defect evolution is a scientific challenge. Separate and combined effects of electronic and nuclear energy deposition in z-cut LiTaO 3 have been investigated. Irradiation of pristine LiTaO 3 samples with 2 MeV Ta ions leads to amorphization due to atomic displacement damage, described by a disorder accumulation model. Here, while 21 MeV Si ions do not produce significant damage in pristine LiTaO 3, introduction of pre-existing defects sensitizes LiTaO 3 to the formation of ion tracks from the electronic energy loss by 21 MeV Si ions that induce a synergisticmore » two-stage phase transition process.« less

In situ measurements of a homogeneous to heterogeneous transition in the plastic response of ion-irradiated <111> Ni microspecimens

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Xinyu; Strickland, Daniel J.; Derlet, Peter M.

We report on the use of quantitative in situ microcompression experiments in a scanning electron microscope to systematically investigate the effect of self-ion irradiation damage on the full plastic response of <111> Ni. In addition to the well-known irradiationinduced increases in the yield and flow strengths with increasing dose, we measure substantial changes in plastic flow intermittency behavior, manifested as stress drops accompanying energy releases as the driven material transits critical states. At low irradiation doses, the magnitude of stress drops reduces relative to the unirradiated material and plastic slip proceeds on multiple slip systems, leading to quasi-homogeneous plastic flow.more » In contrast, highly irradiated specimens exhibit pronounced shear localization on parallel slip planes, which we ascribe to the onset of defect free channels normally seen in bulk irradiated materials. Our in situ testing system and approach allows for a quantitative study of the energy release and dynamics associated with defect free channel formation and subsequent localization. As a result, this study provides fundamental insight to the nature of interactions between mobile dislocations and irradiation-mediated and damage-dependent defect structures.« less

Softening due to disordered grain boundaries in nanocrystalline Co.

PubMed

Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

2013-08-28

Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b(3)) was lower than that of the annealed specimen (=50b(3)), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

Softening due to disordered grain boundaries in nanocrystalline Co

NASA Astrophysics Data System (ADS)

Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

2013-08-01

Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b3) was lower than that of the annealed specimen (=50b3), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

Structural modulation of nanowire interfaces grown over selectively disrupted single crystal surfaces

NASA Astrophysics Data System (ADS)

Garratt, E.; Nikoobakht, B.

2015-08-01

Recent breakthroughs in deterministic approaches to the fabrication of nanowire arrays have demonstrated the possibility of fabricating such networks using low-cost scalable methods. In this regard, we have developed a scalable growth platform for lateral fabrication of nanocrystals with high precision utilizing lattice match and symmetry. Using this planar architecture, a number of homo- and heterostructures have been demonstrated including ZnO nanowires grown over GaN. The latter combination produces horizontal, epitaxially formed crystals aligned in the plane of the substrate containing a very low number of intrinsic defects. We use such ordered structures as model systems in the interests of gauging the interfacial structural dynamics in relation to external stimuli. Nanosecond pulses of focused ion beams are used to slightly modify the substrate surface and selectively form lattice disorders in the path of nanowire growth to examine the nanocrystal, namely: its directionality and lattice defects. High resolution electron microscopies are used to reveal some interesting structural effects; for instance, a minimum threshold of surface defects that can divert nanowires. We also discuss data indicating formation of surface strains and show their mitigation during the growth process.

In situ measurements of a homogeneous to heterogeneous transition in the plastic response of ion-irradiated <111> Ni microspecimens

DOE PAGES

Zhao, Xinyu; Strickland, Daniel J.; Derlet, Peter M.; ...

2015-02-11

We report on the use of quantitative in situ microcompression experiments in a scanning electron microscope to systematically investigate the effect of self-ion irradiation damage on the full plastic response of <111> Ni. In addition to the well-known irradiationinduced increases in the yield and flow strengths with increasing dose, we measure substantial changes in plastic flow intermittency behavior, manifested as stress drops accompanying energy releases as the driven material transits critical states. At low irradiation doses, the magnitude of stress drops reduces relative to the unirradiated material and plastic slip proceeds on multiple slip systems, leading to quasi-homogeneous plastic flow.more » In contrast, highly irradiated specimens exhibit pronounced shear localization on parallel slip planes, which we ascribe to the onset of defect free channels normally seen in bulk irradiated materials. Our in situ testing system and approach allows for a quantitative study of the energy release and dynamics associated with defect free channel formation and subsequent localization. As a result, this study provides fundamental insight to the nature of interactions between mobile dislocations and irradiation-mediated and damage-dependent defect structures.« less

Hydrogen Diffusion and Trapping in α -Iron: The Role of Quantum and Anharmonic Fluctuations

NASA Astrophysics Data System (ADS)

Cheng, Bingqing; Paxton, Anthony T.; Ceriotti, Michele

2018-06-01

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α -iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity of hydrogen in the lattice of bcc iron deviates strongly from an Arrhenius behavior at and below room temperature. We compare a quantum transition state theory to explicit ring polymer molecular dynamics in the calculation of diffusivity. We then address the trapping of hydrogen by a vacancy as a prototype lattice defect. By a sequence of steps in a thought experiment, each involving a thermodynamic integration, we are able to separate out the binding free energy of a proton to a defect into harmonic and anharmonic, and classical and quantum contributions. We find that about 30% of a typical binding free energy of hydrogen to a lattice defect in iron is accounted for by finite temperature effects, and about half of these arise from quantum proton fluctuations. This has huge implications for the comparison between thermal desorption and permeation experiments and standard electronic structure theory. The implications are even greater for the interpretation of muon spin resonance experiments.

Molecular dynamics of shock loading of metals with defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belak, J.F.

1997-12-31

The finite rise time of shock waves in metals is commonly attributed to dissipative or viscous behavior of the metal. This viscous or plastic behavior is commonly attributed to the motion of defects such as dislocations. Despite this intuitive understanding, the experimental observation of defect motion or nucleation during shock loading has not been possible due to the short time scales involved. Molecular dynamics modeling with realistic interatomic potentials can provide some insight into defect motion during shock loading. However, until quite recently, the length scale required to accurately represent a metal with defects has been beyond the scope ofmore » even the most powerful supercomputers. Here, the author presents simulations of the shock response of single defects and indicate how simulation might provide some insight into the shock loading of metals.« less

Pulse-height defect due to electron interaction in dead layers of Ge/Li/ gamma-ray detectors

NASA Technical Reports Server (NTRS)

Larsen, R. N.; Strauss, M. G.

1969-01-01

Study shows the pulse-height degradation of gamma ray spectra in germanium/lithium detectors to be due to electron interaction in the dead layers that exist in all semiconductor detectors. A pulse shape discrimination technique identifies and eliminates these defective pulses.

Modelling of thermal field and point defect dynamics during silicon single crystal growth using CZ technique

NASA Astrophysics Data System (ADS)

Sabanskis, A.; Virbulis, J.

2018-05-01

Mathematical modelling is employed to numerically analyse the dynamics of the Czochralski (CZ) silicon single crystal growth. The model is axisymmetric, its thermal part describes heat transfer by conduction and thermal radiation, and allows to predict the time-dependent shape of the crystal-melt interface. Besides the thermal field, the point defect dynamics is modelled using the finite element method. The considered process consists of cone growth and cylindrical phases, including a short period of a reduced crystal pull rate, and a power jump to avoid large diameter changes. The influence of the thermal stresses on the point defects is also investigated.

Investigation of defects in In–Ga–Zn oxide thin film using electron spin resonance signals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nonaka, Yusuke; Kurosawa, Yoichi; Komatsu, Yoshihiro

In–Ga–Zn oxide (IGZO) is a next-generation semiconductor material seen as an alternative to silicon. Despite the importance of the controllability of characteristics and the reliability of devices, defects in IGZO have not been fully understood. We investigated defects in IGZO thin films using electron spin resonance (ESR) spectroscopy. In as-sputtered IGZO thin films, we observed an ESR signal which had a g-value of g = 2.010, and the signal was found to disappear under thermal treatment. Annealing in a reductive atmosphere, such as N{sub 2} atmosphere, generated an ESR signal with g = 1.932 in IGZO thin films. The temperature dependence of the lattermore » signal suggests that the signal is induced by delocalized unpaired electrons (i.e., conduction electrons). In fact, a comparison between the conductivity and ESR signal intensity revealed that the signal's intensity is related to the number of conduction electrons in the IGZO thin film. The signal's intensity did not increase with oxygen vacancy alone but also with increases in both oxygen vacancy and hydrogen concentration. In addition, first-principle calculation suggests that the conduction electrons in IGZO may be generated by defects that occur when hydrogen atoms are inserted into oxygen vacancies.« less

Electronic and Optical Properties of Core/Shell Pb16X16/Cd52X52 (X =S, Se, Te) Quantum Dots

NASA Astrophysics Data System (ADS)

Tamukong, Patrick; Mayo, Michael; Kilina, Svetlana

2015-03-01

The electronic and optoelectronic properties of semiconductor quantum dots (QDs) are mediated by surface defects due to the presence of dangling bonds producing trap states within the HOMO-LUMO energy gap, and contributing to fluorescence quenching. Surface capping ligands are generally used to alleviate this problem and increase the quantum yields of QDs. An alternative way is to synthesize core-shell QD structures; i.e., a QD core with a shell of another semiconductor material. We have investigated the effects of Cd52X52 shells on the photoexcited dynamics of Pb16X16 (X =S, Se, Te) QDs. The thin (~ 0.50 nm) shells were found to result largely in type I core/shell structures and a blue shift of the absorption spectra. Our studies revealed fairly strong core-shell hybridization in the electronic states close to the conduction band (CB) edge for Pb16S16andPb16Se16 cores, whereas for the Pb16Te16 core, such CB states were largely shell-like in nature. Nonadiabatic DFT-based dynamics, coupled with the surface hopping method, was used to study the effects of the core and shell compositions on energy relaxation rates in these systems.

Defect-mediated spatial complexity and chaos in a phase-conjugate resonator

NASA Technical Reports Server (NTRS)

Indebetouw, Guy; Liu, Siuying R.

1992-01-01

We have studied the spatiotemporal dynamics of a phase-conjugate resonator. The cavity Fresnel number is used to vary the degree of transverse confinement of the system. The generation and subsequent motion of the phase defects in the wave front are seen to mediate the system's dynamics. The number of defects and the complexity of their motion increases as the confinement is relaxed, leading the system through a sequence of bifurcations and eventually to chaos.

Electron mean-free-path filtering in Dirac material for improved thermoelectric performance.

PubMed

Liu, Te-Huan; Zhou, Jiawei; Li, Mingda; Ding, Zhiwei; Song, Qichen; Liao, Bolin; Fu, Liang; Chen, Gang

2018-01-30

Recent advancements in thermoelectric materials have largely benefited from various approaches, including band engineering and defect optimization, among which the nanostructuring technique presents a promising way to improve the thermoelectric figure of merit ( zT ) by means of reducing the characteristic length of the nanostructure, which relies on the belief that phonons' mean free paths (MFPs) are typically much longer than electrons'. Pushing the nanostructure sizes down to the length scale dictated by electron MFPs, however, has hitherto been overlooked as it inevitably sacrifices electrical conduction. Here we report through ab initio simulations that Dirac material can overcome this limitation. The monotonically decreasing trend of the electron MFP allows filtering of long-MFP electrons that are detrimental to the Seebeck coefficient, leading to a dramatically enhanced power factor. Using SnTe as a material platform, we uncover this MFP filtering effect as arising from its unique nonparabolic Dirac band dispersion. Room-temperature zT can be enhanced by nearly a factor of 3 if one designs nanostructures with grain sizes of ∼10 nm. Our work broadens the scope of the nanostructuring approach for improving the thermoelectric performance, especially for materials with topologically nontrivial electronic dynamics.

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

DOE PAGES

Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.; ...

2016-08-16

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

Preface of 16th International conference on Defects, Recognition, Imaging and Physics in Semiconductors

NASA Astrophysics Data System (ADS)

Yang, Deren; Xu, Ke

2016-11-01

The 16th International conference on Defects-Recognition, Imaging and Physics in Semiconductors (DRIP-XVI) was held at the Worldhotel Grand Dushulake in Suzhou, China from 6th to 10th September 2015, around the 30th anniversary of the first DRIP conference. It was hosted by the Suzhou Institute of Nano-tech and Nano-bionics (SINANO), Chinese Academy of Sciences. On this occasion, about one hundred participants from nineteen countries attended the event. And a wide range of subjects were addressed during the conference: physics of point and extended defects in semiconductors: origin, electrical, optical and magnetic properties of defects; diagnostics techniques of crystal growth and processing of semiconductor materials (in-situ and process control); device imaging and mapping to evaluate performance and reliability; defect analysis in degraded optoelectronic and electronic devices; imaging techniques and instruments (proximity probe, x-ray, electron beam, non-contact electrical, optical and thermal imaging techniques, etc.); new frontiers of atomic-scale-defect assessment (STM, AFM, SNOM, ballistic electron energy microscopy, TEM, etc.); new approaches for multi-physic-parameter characterization with Nano-scale space resolution. Within these subjects, there were 58 talks, of which 18 invited, and 50 posters.

First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

NASA Astrophysics Data System (ADS)

Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

2018-06-01

We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

Three-dimensional imaging of individual point defects using selective detection angles in annular dark field scanning transmission electron microscopy.

PubMed

Johnson, Jared M; Im, Soohyun; Windl, Wolfgang; Hwang, Jinwoo

2017-01-01

We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and diffraction simulations of β-Ga 2 O 3 and SrTiO 3 , we show that selecting a small range of low scattering angles can make the contrast of the defect-containing atomic columns substantially more depth-dependent. The origin of the depth-dependence is the de-channeling of electrons due to the existence of a point defect in the atomic column, which creates extra "ripples" at low scattering angles. The highest contrast of the point defect can be achieved when the de-channeling signal is captured using the 20-40mrad detection angle range. The effect of sample thickness, crystal orientation, local strain, probe convergence angle, and experimental uncertainty to the depth-dependent contrast of the point defect will also be discussed. The proposed technique therefore opens new possibilities for highly precise 3D structural characterization of individual point defects in functional materials. Copyright © 2016 Elsevier B.V. All rights reserved.

Oxygen-related 1-platinum defects in silicon: An electron paramagnetic resonance study

NASA Astrophysics Data System (ADS)

Juda, U.; Scheerer, O.; Höhne, M.; Riemann, H.; Schilling, H.-J.; Donecker, J.; Gerhardt, A.

1996-09-01

A monoclinic 1-platinum defect recently detected was investigated more thoroughly by electron paramagnetic resonance (EPR). The defect is one of the dominating defects in platinum doped silicon. With a perfect reproducibility it is observed in samples prepared from n-type silicon as well as from p-type silicon, in float zone (FZ) silicon as well as in Czochralski (Cz) silicon. Its concentration varies with the conditions of preparation and nearly reaches that of isolated substitutional platinum in Cz silicon annealed for 2 h at 540 °C after quenching from the temperature of platinum diffusion. Because of its concentration which in Cz-Si exceeds that in FZ-Si the defect is assumed to be oxygen-related though a hyperfine structure with 17O could not be resolved. The defect causes a level close to the valence band. This is concluded from variations of the Fermi level and from a discussion of the spin Hamiltonian parameters. In photo-EPR experiments the defect is coupled to recently detected acceptorlike self-interstitial related defects (SIRDs); their level position turns out to be near-midgap. These defects belong to the lifetime limiting defects in Pt-doped Si.

Role of hydrogen in volatile behaviour of defects in SiO2-based electronic devices

NASA Astrophysics Data System (ADS)

Wimmer, Yannick; El-Sayed, Al-Moatasem; Gös, Wolfgang; Grasser, Tibor; Shluger, Alexander L.

2016-06-01

Charge capture and emission by point defects in gate oxides of metal-oxide-semiconductor field-effect transistors (MOSFETs) strongly affect reliability and performance of electronic devices. Recent advances in experimental techniques used for probing defect properties have led to new insights into their characteristics. In particular, these experimental data show a repeated dis- and reappearance (the so-called volatility) of the defect-related signals. We use multiscale modelling to explain the charge capture and emission as well as defect volatility in amorphous SiO2 gate dielectrics. We first briefly discuss the recent experimental results and use a multiphonon charge capture model to describe the charge-trapping behaviour of defects in silicon-based MOSFETs. We then link this model to ab initio calculations that investigate the three most promising defect candidates. Statistical distributions of defect characteristics obtained from ab initio calculations in amorphous SiO2 are compared with the experimentally measured statistical properties of charge traps. This allows us to suggest an atomistic mechanism to explain the experimentally observed volatile behaviour of defects. We conclude that the hydroxyl-E' centre is a promising candidate to explain all the observed features, including defect volatility.

TL and OSL studies of carbon doped magnesium aluminate (MgAl2O4:C)

NASA Astrophysics Data System (ADS)

Raj, Sanu S.; Mishra, D. R.; Soni, Anuj; Grover, V.; Polymeris, G. S.; Muthe, K. P.; Jha, S. K.; Tyagi, A. K.

2016-10-01

The MgAl2O4:C has been synthesized by using two different methods by electron gun and vacuum assisted melting of MgAl2O4 in presence of graphite. The MgAl2O4:C phosphor thus developed by these two different methods have similar types of the TL/OSL defects with multiple overlapping TL glow peaks from 100 °C to 400 °C. The Computerized Curve De-convolution Analysis (CCDA) has been used to measure TL parameters such as thermal trap depth, frequency factor and order of kinetic associated with charge transfer process in TL phenomenon. The investigated TL/OSL results show that these two methods of incorporating carbon in MgAl2O4 have generated closely resemble the defects of similar types in MgAl2O4:C lattice. However, the MgAl2O4:C synthesized by electron gun shows relatively larger concentration of the TL/OSL defects as compared to MgAl2O4:C synthesized using vacuum assisted melting method. The photo-ionization cross-section (PIC) associated with fastest OSL component of MgAl2O4: C is found to be ∼ 0.5 times than that of fastest OSL component of commercially available dosimetric grade α-Al2O3:C. The MgAl2O4:C thus developed shows good dynamic OSL dose linearity from few mGy to 1 Gy. This work reveals that MgAl2O4:C could be developed as potential tissue equivalent OSL / TL material.

Defect Induced Electronic Structure of Uranofullerene

PubMed Central

Dai, Xing; Cheng, Cheng; Zhang, Wei; Xin, Minsi; Huai, Ping; Zhang, Ruiqin; Wang, Zhigang

2013-01-01

The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U2@C60 to predict the associated structure and electronic properties of U2@C61 based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U2@C61 is nonet spin in contrast to the septet of U2@C60. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes. PMID:23439318

Characterization of Point Defects in Lithium Aluminate (LiAlO2) Single Crystals

DTIC Science & Technology

2015-09-17

high-quality neutron detectors since 235U and 239Pu, the two isotopes used to fuel nuclear weapons , both emit neu- trons through spontaneous fission of...dissertation has iden- tified and characterized the major point defects created and induced through x ray and neutron radiation using electron paramagnetic... neutron irradiation is an F+ center; an oxygen vacancy with one trapped electron. This defect has two states, a stable state that survives up to 500 ◦C and

[Bone defect replacement under conditions of transosseous osteosynthesis and titanium nickelide implant application].

PubMed

Ir'ianov, Iu M; Ir'ianova, T Iu

2012-01-01

In the experiment conducted on 30 Wistar rats, the peculiarities of tibial bone defect replacement under conditions of transosseous osteosynthesis and implantation of titanium nickelide mesh structures were studied using the methods of scanning electron microscopy and x-ray electron probe microanalysis. It was demonstrated that implant osseointegration occured 7 days after surgery, and after 30 days the defect was replaced with bone tissue by the type of primary bone wound healing, thus the organotypical remodeling of regenerated bone took place.

Vacancy defects in electron-irradiated ZnO studied by Doppler broadening of annihilation radiation

NASA Astrophysics Data System (ADS)

Chen, Z. Q.; Betsuyaku, K.; Kawasuso, A.

2008-03-01

Vacancy defects in ZnO induced by electron irradiation were characterized by the Doppler broadening of annihilation radiation measurements together with the local density approximation calculations. Zinc vacancies (VZn) are responsible for positron trapping in the as-irradiated state. These are annealed out below 200°C . The further annealing at 400°C results in the formation of secondary defects attributed to the complexes composed of zinc vacancies and zinc antisites (VZn-ZnO) .

Correlation between structural and opto-electronic characteristics of crystalline Si microhole arrays for photonic light management

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sontheimer, Tobias, E-mail: tobias.sontheimer@helmholtz-berlin.de; Schnegg, Alexander; Lips, Klaus

2013-11-07

By employing electron paramagnetic resonance spectroscopy, transmission electron microscopy, and optical measurements, we systematically correlate the structural and optical properties with the deep-level defect characteristics of various tailored periodic Si microhole arrays, which are manufactured in an easily scalable and versatile process on nanoimprinted sol-gel coated glass. While tapered microhole arrays in a structured base layer are characterized by partly nanocrystalline features, poor electronic quality with a defect concentration of 10{sup 17} cm{sup −3} and a high optical sub-band gap absorption, planar polycrystalline Si layers perforated with periodic arrays of tapered microholes are composed of a compact crystalline structure and amore » defect concentration in the low 10{sup 16} cm{sup −3} regime. The low defect concentration is equivalent to the one in planar state-of-the-art solid phase crystallized Si films and correlates with a low optical sub-band gap absorption. By complementing the experimental characterization with 3-dimensional finite element simulations, we provide the basis for a computer-aided approach for the low-cost fabrication of novel high-quality structures on large areas featuring tailored opto-electronic properties.« less

Small polarons and point defects in LaFeO3

NASA Astrophysics Data System (ADS)

Zhu, Zhen; Peelaers, Hartwin; van de Walle, Chris G.

The proton-conductive perovskite-type LaFeO3 is a promising negative-electrode material for Ni/metal-hydride (Ni-MH) batteries. It has a discharge capacity up to 530 mAhg-1 at 333 K, which is significantly higher than commercialized AB5-type alloys. To elucidate the underlying mechanism of this performance, we have investigated the structural and electronic properties of bulk LaFeO3, as well as the effect of point defects, using hybrid density functional methods. LaFeO3 is antiferromagnetic in the ground state with a band gap of 3.54 eV. Small hole and electron polarons can form through self- or point-defect-assisted trapping. We find that La vacancies and Sr substitutional on La sites are shallow acceptors with the induced holes trapped as small polarons, while O and Fe vacancies are deep defect centers. Hydrogen interstitials behave like shallow donors, with the donor electrons localized on nearby iron sites as electron polarons. With a large trapping energy, these polarons can act as electron or hole traps and affect the electrical performance of LaFeO3 as the negative electrode for Ni-MH batteries. We acknowledge DOE for financial support.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Shao, L.; Kucheyev, S. O.

2018-05-01

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ˜-30 ° C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ˜0.1 eV , independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ˜0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si.

PubMed

Wallace, J B; Aji, L B Bayu; Shao, L; Kucheyev, S O

2018-05-25

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ∼-30 °C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ∼0.1  eV, independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ∼0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni-Fe solid solution alloys

DOE PAGES

Jin, Ke; Guo, Wei; Lu, Chenyang; ...

2016-12-01

Understanding alloying effects on the irradiation response of structural materials is pivotal in nuclear engineering. In order to systematically explore the effects of Fe concentration on the irradiation-induced defect evolution and hardening in face-centered cubic Ni-Fe binary solid solution alloys, single crystalline Ni-xFe (x = 0–60 at%) alloys have been grown and irradiated with 1.5 MeV Ni ions. The irradiations have been performed over a wide range of fluences from 3 × 10 13 to 3 × 10 16 cm -2 at room temperature. Ion channeling technique has shown reduced damage accumulation with increasing Fe concentration in the low fluencemore » regime, which is consistent to the results from molecular dynamic simulations. We did not observe any irradiation-induced compositional segregation in atom probe tomography within the detection limit, even in the samples irradiated with high fluence Ni ions. Transmission electron microscopy analyses have further demonstrated that the defect size significantly decreases with increasing Fe concentration, indicating a delay in defect evolution. Furthermore, irradiation induced hardening has been measured by nanoindentation tests. Ni and the Ni-Fe alloys have largely different initial hardness, but they all follow a similar trend for the increase of hardness as a function of irradiation fluence.« less

First-cycle defect evolution of Li1-xNi1/3Mn1/3Co1/3O2 lithium ion battery electrodes investigated by positron annihilation spectroscopy

NASA Astrophysics Data System (ADS)

Seidlmayer, Stefan; Buchberger, Irmgard; Reiner, Markus; Gigl, Thomas; Gilles, Ralph; Gasteiger, Hubert A.; Hugenschmidt, Christoph

2016-12-01

In this study the structure and evolution of vacancy type defects in lithium ion batteries are investigated in respect of crystallographic properties. The relation between positron annihilation and electronic structure is discussed in terms of structural dynamics during the lithiation process. Samples of Li1-xNi1/3Mn1/3Co1/3O2 (NMC-111) electrodes with decreasing lithium content (x = 0-0.7) covering the whole range of state of charge were electrochemically prepared for the non-destructive analysis using positron coincidence Doppler broadening spectroscopy (CDBS). The positron measurements allowed us to observe the evolution of the defect structure caused by the delithiation process in the NMC-111 electrodes. The combination of CDBS with X-ray diffraction for the characterization of the lattice structures enabled the analysis of the well-known kinetic-hindrance-effect in the first charge-discharge cycle and possible implications of vacancy ordering. In particular, CDBS revealed the highest degree of relithiation after discharge to 3.0 V at 55 °C. For the first time, we report on the successful application of CDBS on NMC-111 electrodes yielding new insights in the important role of defects caused by the delithiation process and the kinetic hindrance effect.

Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni-Fe solid solution alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Ke; Guo, Wei; Lu, Chenyang

Understanding alloying effects on the irradiation response of structural materials is pivotal in nuclear engineering. In order to systematically explore the effects of Fe concentration on the irradiation-induced defect evolution and hardening in face-centered cubic Ni-Fe binary solid solution alloys, single crystalline Ni-xFe (x = 0–60 at%) alloys have been grown and irradiated with 1.5 MeV Ni ions. The irradiations have been performed over a wide range of fluences from 3 × 10 13 to 3 × 10 16 cm -2 at room temperature. Ion channeling technique has shown reduced damage accumulation with increasing Fe concentration in the low fluencemore » regime, which is consistent to the results from molecular dynamic simulations. We did not observe any irradiation-induced compositional segregation in atom probe tomography within the detection limit, even in the samples irradiated with high fluence Ni ions. Transmission electron microscopy analyses have further demonstrated that the defect size significantly decreases with increasing Fe concentration, indicating a delay in defect evolution. Furthermore, irradiation induced hardening has been measured by nanoindentation tests. Ni and the Ni-Fe alloys have largely different initial hardness, but they all follow a similar trend for the increase of hardness as a function of irradiation fluence.« less

Sea urchin like shaped cdse nanoparticles grown in aqueous solutions via electron beam irradiation.

PubMed

Singh, Shalini; Guleria, Apurav; Rath, M C; Singh, A K; Adhikari, S; Sarkar, S K

2013-08-01

Cadmium selenide (CdSe) nanoparticles have been grown from an aqueous solutions containing equimolar ammoniated cadmium sulphate and sodium selenosulphate as precursors in presence of citric acid as a capping agent, via electron beam irradiation. The radiolytic processes occurring in the medium result in the formation of CdSe nanoparticles through the reactions mediated by hydrated electrons (e(aq)-). The dynamics of the formation of these nanoparticles was investigated by pulse radiolysis studies. The size of the primary nanoparticles as estimated from the absorption spectra recorded immediately was less than 3 nm. These nanoparticles exhibited strong excitonic absorption pattern and broad photoluminescence at room temperature, which has been attributed to the presence of surface states/defects. This has been confirmed by Raman spectral studies, where CdSe nanoparticles exhibited characteristic surface phonon modes at around 250 cm(-1). The photoluminescence lifetime decay measurements further supported the existence of surface defects on the as-grown CdSe nanoparticles. These nanoparticles were found to exist in the agglomerated form of sea urchin like shapes of uniform size of about 500 nm as revealed from TEM and SEM images. These sea urchin like shaped CdSe nanoparticles grown in this route were found to be very stable under the ambient conditions. We infer that citric acid influences the growth as well as stability of these nanoparticles. It is expected that these nanomaterials could find potential applications in the field of sensors, catalysis and photovoltaics.

HRTEM Analysis of Crystallographic Defects in CdZnTe Single Crystal

NASA Astrophysics Data System (ADS)

Yasar, Bengisu; Ergunt, Yasin; Kabukcuoglu, Merve Pinar; Parlak, Mehmet; Turan, Rasit; Kalay, Yunus Eren

2018-01-01

In recent years, CdZnTe has attracted much attention due to its superior electrical and structural properties for room-temperature operable gamma and x-ray detectors. However, CdZnTe (CZT) material has often suffered from crystallographic defects encountered during the growth and post-growth processes. The identification and structural characterization of these defects is crucial to synthesize defect-free CdZnTe single crystals. In this study, Cd0.95 Zn0.05 Te single crystals were grown using a three-zone vertical Bridgman system. The single crystallinity of the material was ensured by using x-ray diffraction measurements. High-resolution electron microscopy (HRTEM) was used to characterize the nano-scale defects on the CdZnTe matrix. The linear defects oriented along the ⟨211⟩ direction were examined by transmission electron microscopy (TEM) and the corresponding HRTEM image simulations were performed by using a quantitative scanning TEM simulation package.

Promoting the Adsorption of Metal Ions on Kaolinite by Defect Sites: A Molecular Dynamics Study

PubMed Central

Li, Xiong; Li, Hang; Yang, Gang

2015-01-01

Defect sites exist abundantly in minerals and play a crucial role for a variety of important processes. Here molecular dynamics simulations are used to comprehensively investigate the adsorption behaviors, stabilities and mechanisms of metal ions on defective minerals, considering different ionic concentrations, defect sizes and contents. Outer-sphere adsorbed Pb2+ ions predominate for all models (regular and defective), while inner-sphere Na+ ions, which exist sporadically only at concentrated solutions for regular models, govern the adsorption for all defective models. Adsorption quantities and stabilities of metal ions on kaolinite are fundamentally promoted by defect sites, thus explaining the experimental observations. Defect sites improve the stabilities of both inner- and outer-sphere adsorption, and (quasi) inner-sphere Pb2+ ions emerge only at defect sites that reinforce the interactions. Adsorption configurations are greatly altered by defect sites but respond weakly by changing defect sizes or contents. Both adsorption quantities and stabilities are enhanced by increasing defect sizes or contents, while ionic concentrations mainly affect adsorption quantities. We also find that adsorption of metal ions and anions can be promoted by each other and proceeds in a collaborative mechanism. Results thus obtained are beneficial to comprehend related processes for all types of minerals. PMID:26403873

Amorphization due to electronic energy deposition in defective strontium titanate

DOE PAGES

Xue, Haizhou; Zarkadoula, Eva; Liu, Peng; ...

2017-01-27

The synergistic interaction of electronic energy loss by ions with ion-induced defects created by elastic nuclear scattering processes has been investigated for single crystal SrTiO 3. An initial pre-damaged defect state corresponding to a relative disorder level of 0.10–0.15 sensitizes the SrTiO 3 to amorphous track formation along the ion path of 12 and 20 MeV Ti, 21 MeV Cl and 21 MeV Ni ions, where Ti, Cl and Ni ions otherwise do not produce amorphous or damage tracks in pristine SrTiO 3. The electronic stopping power threshold for amorphous ion track formation is found to be 6.7 keV/nm formore » the pre-damaged defect state studied in this work. Lastly, these results suggest the possibility of selectively producing nanometer scale, amorphous ion tracks in thin films of epitaxial SrTiO 3.« less

Melt-growth dynamics in CdTe crystals

DOE PAGES

Zhou, X. W.; Ward, D. K.; Wong, B. M.; ...

2012-06-01

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt growth dynamics and fine scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively incorrect behavior due to the lack of an interatomic potential capable of predicting both crystalline growth and property trends of many transitional structures encountered during the melt → crystal transformation. Here, we demonstrate successful molecular dynamics simulations of melt growth in CdTe using a BOP that significantly improves over other potentials on property trends of different phases. Our simulations result in a detailed understanding of defect formation during themore » melt growth process. Equally important, we show that the new BOP enables defect formation mechanisms to be studied at a scale level comparable to empirical molecular dynamics simulation methods with a fidelity level approaching quantum-mechanical methods.« less

Defect engineering of the electronic transport through cuprous oxide interlayers

NASA Astrophysics Data System (ADS)

Fadlallah, Mohamed M.; Eckern, Ulrich; Schwingenschlögl, Udo

2016-06-01

The electronic transport through Au-(Cu2O)n-Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

Topological structure dynamics revealing collective evolution in active nematics

PubMed Central

Shi, Xia-qing; Ma, Yu-qiang

2013-01-01

Topological defects frequently emerge in active matter like bacterial colonies, cytoskeleton extracts on substrates, self-propelled granular or colloidal layers and so on, but their dynamical properties and the relations to large-scale organization and fluctuations in these active systems are seldom touched. Here we reveal, through a simple model for active nematics using self-driven hard elliptic rods, that the excitation, annihilation and transportation of topological defects differ markedly from those in non-active media. These dynamical processes exhibit strong irreversibility in active nematics in the absence of detailed balance. Moreover, topological defects are the key factors in organizing large-scale dynamic structures and collective flows, resulting in multi-spatial temporal effects. These findings allow us to control the self-organization of active matter through topological structures. PMID:24346733

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

DOE PAGES

Li, Chen; Poplawsky, Jonathan; Yan, Yanfa; ...

2017-07-01

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Chen; Poplawsky, Jonathan; Yan, Yanfa

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

Box 6: Nanoscale Defects

NASA Astrophysics Data System (ADS)

Alves, Eduardo; Breese, Mark

Defects affect virtually all properties of crystalline materials, and their role is magnified in nanoscale structures. In this box we describe the different type of defects with particular emphasis on point and linear defects. Above zero Kelvin all real materials have a defect population within their structure, which affects either their crystalline, electronic or optical properties. It is common to attribute a negative connotation to the presence of defects. However, a perfect silicon crystal or any other defect-free semiconductor would have a limited functionality and might even be useless.

Magnetic correlations in La(2-x)Sr(x)CuO4 from NQR relaxation and specific heat

NASA Technical Reports Server (NTRS)

Borsa, F.; Rigamonti, A.

1990-01-01

La-139 and Cu-63 Nuclear Quadrupole Resonance (NQR) relaxation measurements in La(2-x)Sr(x)CuO4 for O = to or less than 0.3 and in the temperature range 1.6 + 450 K are analyzed in terms of Cu(++) magnetic correlations and dynamics. It is described how the magnetic correlations that would result from Cu-Cu exchange are reduced by mobile charge defects related to x-doping. A comprehensive picture is given which explains satisfactorily the x and T dependence of the correlation time, of the correlation length and of the Neel temperature T(sub n)(x) as well as being consistent with known electrical resistivity and magnetic susceptibility measurements. It is discussed how, in the superconducting samples, the mobile defects also cause the decrease, for T yields T(sub c)(+) of the hyperfine Cu electron-nucleus effective interaction, leading to the coexistence of quasi-localized, reduced magnetic moments from 3d Cu electrons and mobile oxygen p-hole carriers. The temperature dependence of the effective hyperfine field around the superconducting transition yields an activation energy which could be related to the pairing energy. New specific heat measurements are also presented and discussed in terms of the above picture.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yanwen; Jin, Ke; Xue, Haizhou

We report that historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel setmore » of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. Finally, the insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.« less

Thermal conductivity of electron-irradiated graphene

NASA Astrophysics Data System (ADS)

Weerasinghe, Asanka; Ramasubramaniam, Ashwin; Maroudas, Dimitrios

2017-10-01

We report results of a systematic analysis of thermal transport in electron-irradiated, including irradiation-induced amorphous, graphene sheets based on nonequilibrium molecular-dynamics simulations. We focus on the dependence of the thermal conductivity, k, of the irradiated graphene sheets on the inserted irradiation defect density, c, as well as the extent of defect passivation with hydrogen atoms. While the thermal conductivity of irradiated graphene decreases precipitously from that of pristine graphene, k0, upon introducing a low vacancy concentration, c < 1%, in the graphene lattice, further reduction of the thermal conductivity with the increasing vacancy concentration exhibits a weaker dependence on c until the amorphization threshold. Beyond the onset of amorphization, the dependence of thermal conductivity on the vacancy concentration becomes significantly weaker, and k practically reaches a plateau value. Throughout the range of c and at all hydrogenation levels examined, the correlation k = k0(1 + αc)-1 gives an excellent description of the simulation results. The value of the coefficient α captures the overall strength of the numerous phonon scattering centers in the irradiated graphene sheets, which include monovacancies, vacancy clusters, carbon ring reconstructions, disorder, and a rough nonplanar sheet morphology. Hydrogen passivation increases the value of α, but the effect becomes very minor beyond the amorphization threshold.

Defect Dynamics in Artificial Colloidal Ice: Real-Time Observation, Manipulation, and Logic Gate.

PubMed

Loehr, Johannes; Ortiz-Ambriz, Antonio; Tierno, Pietro

2016-10-14

We study the defect dynamics in a colloidal spin ice system realized by filling a square lattice of topographic double well islands with repulsively interacting magnetic colloids. We focus on the contraction of defects in the ground state, and contraction or expansion in a metastable biased state. Combining real-time experiments with simulations, we prove that these defects behave like emergent topological monopoles obeying a Coulomb law with an additional line tension. We further show how to realize a completely resettable "nor" gate, which provides guidelines for fabrication of nanoscale logic devices based on the motion of topological magnetic monopoles.

Radiation degradation prediction for InGaP solar cells by using appropriate estimation method for displacement threshold energy

NASA Astrophysics Data System (ADS)

Okuno, Y.; Okuda, S.; Akiyoshi, M.; Oka, T.; Harumoto, M.; Omura, K.; Kawakita, S.; Imaizumi, M.; Messenger, S. R.; Lee, K. H.; Yamaguchi, M.

2017-09-01

InGaP solar cells are not predicted to be susceptible to displacement damage by irradiation with electrons at energies lower than 100 keV from non-ionizing energy loss (NIEL) calculations. However, it is recently observed that InGaP solar cells are shown to degrade by irradiation with 60 keV electrons. This degradation is considered to be caused by radiation defects but is not clear. In this study, the kind of the defects generated by electrons at energies lower than 100 keV is found by deep-level transient spectroscopy (DLTS). The result of DLTS indicates that the prediction of primary knock-on atoms by using the radiation damage model is different from the experiment. In order to suggest the generation mechanism of radiation defects, we propose a new displacement threshold energy (Ed) by using a new technique in which NIEL and the introduction rate of radiation defects are combined. The degradation prediction by using estimated Ed is found to agree well with the degradation of electric power of InGaP solar cells irradiated by low-energy electrons. From the theory of radiation defects, we propose a new obtaining process of suitable degradation prediction by the displacement damage dose method.

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

NASA Astrophysics Data System (ADS)

Kadioglu, Yelda; Kilic, Sevket Berkay; Demirci, Salih; Aktürk, O. Üzengi; Aktürk, Ethem; Ciraci, Salim

2017-12-01

This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

Missing dimer defects investigated by adsorption of nitric oxide (NO) on silicon (100) 2 × 1

NASA Astrophysics Data System (ADS)

Sasse, A. G. B. M.; Kleinherenbrink, P. M.; Van Silfhout, A.

This paper describes a study concerning the interaction of nitric oxide (NO) with the clean Si(100)2×1 surface in ultra-high vacuum at room temperature. Differential reflectometry (DR) in the photon energy range of 2.4-4.4 eV. Auger electron spectroscopy (AES) and low energy electron diffraction (LEED) have been used to investigate the chemisorption of NO on Si(100)2×1. With this combination of techniques it is possible to make an analysis of the geometric and electronic structure and chemical composition of the surface layer. The aim of the present study was to explain the experimental results of the adsorption of NO on the clean Si(100)2×1 at 300 K. Analysing the electronic and geometric structure of a simplified stepped 2×1 reconstructed Si(100) surface and of the NO molecule in combination with the use of Woodward-Hoffmann rules (WHR) we were able to model a surface defect specific adsorption mechanism. Surface defects such as missing dimer defects seem to play an important role in the adsorption mechanism of NO on the silicon surface. The experimental results are consistent with this developed model. We also suggest a relation between the missing dimer defects and the number of steps on the silicon surface.

Quantum efficiencies exceeding unity in amorphous silicon solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vanmaekelbergh, D.; Lagemaat, J. van de; Schropp, R.E.I.

1994-12-31

The experimental observation of internal quantum efficiencies above unity in crystalline silicon solar cells has brought up the question whether the generation of multiple electron/hole pairs has to be taken into consideration also in solar cells based on direct gap amorphous semiconductors. To study photogenerated carrier dynamics, the authors have applied Intensity Modulated Photocurrent Spectroscopy (IMPS) to hydrogenated amorphous silicon p-i-n solar cells. In the reverse voltage bias region at low illumination intensities it has been observed that the low frequency limit of the AC quantum yield Y increases significantly above unit with decreasing light intensity, indicating that more thanmore » one electron per photon is detected in the external circuit. This phenomenon can be explained by considering trapping and thermal emission of photogenerated carriers at intragap atmospheric dangling bond defect centers.« less

Photoluminescence kinetics slowdown in an ensemble of GaN/AlN quantum dots upon tunneling interaction with defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aleksandrov, I. A., E-mail: Aleksandrov@isp.nsc.ru; Mansurov, V. G.; Zhuravlev, K. S.

2016-08-15

The carrier recombination dynamics in an ensemble of GaN/AlN quantum dots is studied. The model proposed for describing this dynamics takes into account the transition of carriers between quantum dots and defects in a matrix. Comparison of the experimental and calculated photoluminescence decay curves shows that the interaction between quantum dots and defects slows down photoluminescence decay in the ensemble of GaN/AlN quantum dots.

Granular superconductors and their intrinsic and extrinsic surface impedance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halbritter, J.

1995-12-01

High-frequency experiments depend sensitively on homogeneous and inhomogeneous {open_quotes}defects{close_quotes} in the normal and superconducting state. As homogeneous effects, the intrinsic scattering time is of great theoretical importance above 0.1 THz in the surface impedance Z. Of practical importance are the planar defects, {open_quotes}the weak links (WL),{close_quotes} which interrupt the rf shielding currents and thus enhance Z{sub eff}. In the superconducting state, the Josephson current j{sub cJ} crosses the WL in parallel with the normal, leakage current j{sub bl}. The latter explains the observed, finite rf residual losses R{sub res}(T{approx}0) quantitatively and as a function of material parameters, temperature T, fieldmore » H, and frequency {omega} for Nb, NbN, and cuprate superconductors. With increasing field, Z deteriorates like H{sup 2} up to H{sub c1J}{approx}0.1-10 mT, JF dynamics dominates Z with hysteresis losses and reactive components. The nonlinear JF effects are enforced by thinfilm edge enhancements limiting the performance of various devices by enhanced dissipation, reactance, and flux noise. A method is presented which is able to separate electron dynamics at the WL from their strength and distribution.« less

Ground and excited states of NH4: Electron propagator and quantum defect analysis

NASA Astrophysics Data System (ADS)

Ortiz, J. V.; Martín, I.; Velasco, A. M.; Lavín, C.

2004-05-01

Vertical excitation energies of the Rydberg radical NH4 are inferred from ab initio electron propagator calculations on the electron affinities of NH4+. The adiabatic ionization energy of NH4 is evaluated with coupled-cluster calculations. These predictions provide optimal parameters for the molecular-adapted quantum defect orbital method, which is used to determine Einstein emission coefficients and radiative lifetimes. Comparisons with spectroscopic data and previous calculations are discussed.

125Te NMR and Seebeck Effect in Bi 2Te 3 Synthesized from Stoichiometric and Te-Rich Melts

DOE PAGES

Levin, E. M.; Iowa State Univ., Ames, IA; Riedemann, T. M.; ...

2016-10-14

Bi 2Te 3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown frommore » stoichiometric composition by Bridgman technique and (#2) grown out of Te-rich, high temperature flux. The Seebeck coefficients of these samples show p- and n-type conductivity, respectively, arising from different atomic defects. 125Te NMR spectra and spin–lattice relaxation measurements demonstrate that both Bi 2Te 3 samples are electronically inhomogeneous at the atomic scale, which can be attributed to a different Te environment due to spatial variation of the Bi/Te ratio and formation of atomic defects. In conclusion, correlations between 125Te NMR spectra, spin–lattice relaxation times, the Seebeck coefficients, carrier concentrations, and atomic defects are discussed. Our data demonstrate that 125Te NMR is an effective probe to study antisite defects in Bi 2Te 3.« less

125Te NMR and Seebeck Effect in Bi 2Te 3 Synthesized from Stoichiometric and Te-Rich Melts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levin, E. M.; Iowa State Univ., Ames, IA; Riedemann, T. M.

Bi 2Te 3 is a well-known thermoelectric material and, as a new form of quantum matter, a topological insulator. Variation of local chemical composition in Bi2Te3 results in formation of several types of atomic defects, including Bi and Te vacancies and Bi and Te antisite defects; these defects can strongly affect material functionality via generation of free electrons and/or holes. Nonuniform distribution of atomic defects produces electronic inhomogeneity, which can be detected by 125Te nuclear magnetic resonance (NMR). Here we report on 125Te NMR and Seebeck effect (heat to electrical energy conversion) for two single crystalline samples: (#1) grown frommore » stoichiometric composition by Bridgman technique and (#2) grown out of Te-rich, high temperature flux. The Seebeck coefficients of these samples show p- and n-type conductivity, respectively, arising from different atomic defects. 125Te NMR spectra and spin–lattice relaxation measurements demonstrate that both Bi 2Te 3 samples are electronically inhomogeneous at the atomic scale, which can be attributed to a different Te environment due to spatial variation of the Bi/Te ratio and formation of atomic defects. In conclusion, correlations between 125Te NMR spectra, spin–lattice relaxation times, the Seebeck coefficients, carrier concentrations, and atomic defects are discussed. Our data demonstrate that 125Te NMR is an effective probe to study antisite defects in Bi 2Te 3.« less

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

PubMed

Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

2018-01-31

Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

Phonon anomalies in FeS

DOE PAGES

Baum, A.; Milosavljevic, A.; Lazarevic, N.; ...

2018-02-12

Here, we present results from light scattering experiments on tetragonal FeS with the focus placed on lattice dynamics. We identify the Raman active A 1g and B 1g phonon modes, a second order scattering process involving two acoustic phonons, and contributions from potentially defect-induced scattering. The temperature dependence between 300 and 20 K of all observed phonon energies is governed by the lattice contraction. Below 20 K the phonon energies increase by 0.5–1 cm -1 , thus indicating putative short range magnetic order. Additionally, along with the experiments we performed lattice-dynamical simulations and a symmetry analysis for the phonons andmore » potential overtones and find good agreement with the experiments. In particular, we argue that the two-phonon excitation observed in a gap between the optical branches becomes observable due to significant electron-phonon interaction.« less

Phonon anomalies in FeS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baum, A.; Milosavljevic, A.; Lazarevic, N.

Here, we present results from light scattering experiments on tetragonal FeS with the focus placed on lattice dynamics. We identify the Raman active A 1g and B 1g phonon modes, a second order scattering process involving two acoustic phonons, and contributions from potentially defect-induced scattering. The temperature dependence between 300 and 20 K of all observed phonon energies is governed by the lattice contraction. Below 20 K the phonon energies increase by 0.5–1 cm -1 , thus indicating putative short range magnetic order. Additionally, along with the experiments we performed lattice-dynamical simulations and a symmetry analysis for the phonons andmore » potential overtones and find good agreement with the experiments. In particular, we argue that the two-phonon excitation observed in a gap between the optical branches becomes observable due to significant electron-phonon interaction.« less

Hippocampal mutant APP and amyloid beta-induced cognitive decline, dendritic spine loss, defective autophagy, mitophagy and mitochondrial abnormalities in a mouse model of Alzheimer's disease.

PubMed

Manczak, Maria; Kandimalla, Ramesh; Yin, Xiangling; Reddy, P Hemachandra

2018-04-15

The purpose of our study was to determine the toxic effects of hippocampal mutant APP and amyloid beta (Aβ) in 12-month-old APP transgenic mice. Using rotarod and Morris water maze tests, immunoblotting and immunofluorescence, Golgi-cox staining and transmission electron microscopy, we assessed cognitive behavior, protein levels of synaptic, autophagy, mitophagy, mitochondrial dynamics, biogenesis, dendritic protein MAP2 and quantified dendritic spines and mitochondrial number and length in 12-month-old APP mice that express Swedish mutation. Mitochondrial function was assessed by measuring the levels of hydrogen peroxide, lipid peroxidation, cytochrome c oxidase activity and mitochondrial ATP. Morris water maze and rotarod tests revealed that hippocampal learning and memory and motor learning and coordination were impaired in APP mice relative to wild-type (WT) mice. Increased levels of mitochondrial fission proteins, Drp1 and Fis1 and decreased levels of fusion (Mfn1, Mfn2 and Opa1) biogenesis (PGC1α, NRF1, NRF2 and TFAM), autophagy (ATG5 and LC3BI, LC3BII), mitophagy (PINK1 and TERT), synaptic (synaptophysin and PSD95) and dendritic (MAP2) proteins were found in 12-month-old APP mice relative to age-matched non-transgenic WT mice. Golgi-cox staining analysis revealed that dendritic spines are significantly reduced. Transmission electron microscopy revealed significantly increased mitochondrial numbers and reduced mitochondrial length in APP mice. These findings suggest that hippocampal accumulation of mutant APP and Aβ is responsible for abnormal mitochondrial dynamics and defective biogenesis, reduced MAP2, autophagy, mitophagy and synaptic proteins and reduced dendritic spines and hippocampal-based learning and memory impairments, and mitochondrial structural and functional changes in 12-month-old APP mice.

Field-induced strain degradation of AlGaN/GaN high electron mobility transistors on a nanometer scale

NASA Astrophysics Data System (ADS)

Lin, Chung-Han; Doutt, D. R.; Mishra, U. K.; Merz, T. A.; Brillson, L. J.

2010-11-01

Nanoscale Kelvin probe force microscopy and depth-resolved cathodoluminescence spectroscopy reveal an electronic defect evolution inside operating AlGaN/GaN high electron mobility transistors with degradation under electric-field-induced stress. Off-state electrical stress results in micron-scale areas within the extrinsic drain expanding and decreasing in electric potential, midgap defects increasing by orders-of-magnitude at the AlGaN layer, and local Fermi levels lowering as gate-drain voltages increase above a characteristic stress threshold. The pronounced onset of defect formation, Fermi level movement, and transistor degradation at the threshold gate-drain voltage of J. A. del Alamo and J. Joh [Microelectron. Reliab. 49, 1200 (2009)] is consistent with crystal deformation and supports the inverse piezoelectric model of high electron mobility transistor degradation.

Defect Clustering and Nano-phase Structure Characterization of Multicomponent Rare Earth-Oxide-Doped Zirconia-Yttria Thermal Barrier Coatings

NASA Technical Reports Server (NTRS)

Zhu, Dongming; Chen, Yuan L.; Miller, Robert A.

2004-01-01

Advanced thermal barrier coatings (TBCs) have been developed by incorporating multicomponent rare earth oxide dopants into zirconia-based thermal barrier coatings to promote the creation of the thermodynamically stable, immobile oxide defect clusters and/or nanophases within the coating systems. In this paper, the defect clusters, induced by Nd, Gd, and Yb rare earth dopants in the zirconia-yttria thermal barrier coatings, were characterized by high-resolution transmission electron microscopy (TEM). The TEM lattice imaging, selected area diffraction (SAD), and electron energy-loss spectroscopy (EELS) analyses demonstrated that the extensive nanoscale rare earth dopant segregation exists in the plasma-sprayed and electron-physical-vapor-deposited (EB PVD) thermal barrier coatings. The nanoscale concentration heterogeneity and the resulting large lattice distortion promoted the formation of parallel and rotational defective lattice clusters in the coating systems. The presence of the 5-to 100-nm-sized defect clusters and nanophases is believed to be responsible for the significant reduction of thermal conductivity, improved sintering resistance, and long-term high temperature stability of the advanced thermal barrier coating systems.

Curvature-induced defect unbinding and dynamics in active nematic toroids

NASA Astrophysics Data System (ADS)

Ellis, Perry W.; Pearce, Daniel J. G.; Chang, Ya-Wen; Goldsztein, Guillermo; Giomi, Luca; Fernandez-Nieves, Alberto

2018-01-01

Nematic order on curved surfaces is often disrupted by the presence of topological defects, which are singular regions in which the orientational order is undefined. In the presence of force-generating active materials, these defects are able to migrate through space like swimming microorganisms. We use toroidal surfaces to show that despite their highly chaotic and non-equilibrium dynamics, pairs of defects unbind and segregate in regions of opposite Gaussian curvature. Using numerical simulations, we find that the degree of defect unbinding can be controlled by tuning the system activity, and even suppressed in strongly active systems. Furthermore, by using the defects as active microrheological tracers and quantitatively comparing our experimental and theoretical results, we are able to determine material properties of the active nematic. Our results illustrate how topology and geometry can be used to control the behaviour of active materials, and introduce a new avenue for the quantitative mechanical characterization of active fluids.

First principles studies on anatase surfaces

NASA Astrophysics Data System (ADS)

Selcuk, Sencer

TiO2 is one of the most widely studied metal oxides from both the fundamental and the technological points of view. A variety of applications have already been developed in the fields of energy production, environmental remediation, and electronics. Still, it is considered to have a high potential for further improvement and continues to be of great interest. This thesis describes our theoretical studies on the structural and electronic properties of anatase surfaces, and their (photo)chemical behavior. Recently much attention has been focused on anatase crystals synthesized by hydrofluoric acid assisted methods. These crystals exhibit a high percentage of {001} facets, generally considered to be highly reactive. We used first principles methods to investigate the structure of these facets, which is not yet well understood. Our results suggest that (001) surfaces exhibit the bulk-terminated structure when in contact with concentrated HF solutions. However, 1x4-reconstructed surfaces, as observed in UHV, become always more stable at the typical temperatures used to clean the as-prepared crystals in experiments. Since the reconstructed surfaces are only weakly reactive, we predict that synthetic anatase crystals with dominant {001} facets should not exhibit enhanced photocatalytic activity. Understanding how defects in solids interact with external electric fields is important for technological applications such as memristor devices. We studied the influence of an external electric field on the formation energies and diffusion barriers of the surface and the subsurface oxygen vacancies at the anatase (101) surface from first principles. Our results show that the applied field can have a significant influence on the relative stabilities of these defects, whereas the effect on the subsurface-to-surface defect migration is found to be relatively minor. Charge carriers play a key role in the transport properties and the surface chemistry of TiO2. Understanding their behavior is essential for further improving the technologically relevant features of this material. We used first principles simulations to study the dynamical behavior of excess electrons near the anatase (101) and (001) surfaces, and their interfaces with water. Excess electrons prefer localizing on the (101) surface, also triggering water dissociation on this surface, while they strongly avoid the (001) surface.

Controlling the influence of Auger recombination on the performance of quantum-dot light-emitting diodes

PubMed Central

Bae, Wan Ki; Park, Young-Shin; Lim, Jaehoon; Lee, Donggu; Padilha, Lazaro A.; McDaniel, Hunter; Robel, Istvan; Lee, Changhee; Pietryga, Jeffrey M.; Klimov, Victor I.

2013-01-01

Development of light-emitting diodes (LEDs) based on colloidal quantum dots is driven by attractive properties of these fluorophores such as spectrally narrow, tunable emission and facile processibility via solution-based methods. A current obstacle towards improved LED performance is an incomplete understanding of the roles of extrinsic factors, such as non-radiative recombination at surface defects, versus intrinsic processes, such as multicarrier Auger recombination or electron-hole separation due to applied electric field. Here we address this problem with studies that correlate the excited state dynamics of structurally engineered quantum dots with their emissive performance within LEDs. We find that because of significant charging of quantum dots with extra electrons, Auger recombination greatly impacts both LED efficiency and the onset of efficiency roll-off at high currents. Further, we demonstrate two specific approaches for mitigating this problem using heterostructured quantum dots, either by suppressing Auger decay through the introduction of an intermediate alloyed layer, or by using an additional shell that impedes electron transfer into the quantum dot to help balance electron and hole injection. PMID:24157692

Theoretical Studies of Dissociative Recombination of Electrons with SH+ Ions

NASA Astrophysics Data System (ADS)

Kashinski, D. O.; di Nallo, O. E.; Hickman, A. P.; Mezei, J. Zs.; Schneider, I. F.; Talbi, D.

2015-05-01

We are investigating the dissociative recombination (DR) of electrons with the molecular ion SH+. (The process is e- +SH+ --> S + H .) SH+ is found in the interstellar medium (ISM), and little is known concerning its interstellar chemistry. The abundance of SH+ in the ISM suggests that destruction processes, like DR, are inefficient. Understanding the role of DR as a destruction pathway for SH+ will lead to more accurate astrophysical models. Large active-space multi-reference configuration interaction (MRCI) electronic structure calculations were performed to obtain excited-state potential energy curves (PECs) for several values of SH separation. Excited Rydberg states have proven to be of importance. The block diagonalization method was used to disentangle interacting states, forming a diabatic representation of the PECs. Currently we are performing Multichannel Quantum Defect Theory (MQDT) dynamics calculations to obtain DR rates. The status of the work will be presented at the conference. Work supported by the French CNRS, the NSF, the XSEDE, and USMA.

Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, K.; Xiao, H. Y.; Zhang, Y.

2014-05-19

Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recoverymore » process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.« less

Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study

NASA Astrophysics Data System (ADS)

Popov, Igor; Đurišić, Ivana; Belić, Milivoj R.

2017-12-01

Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could be an important step toward controllable nanostructuring of two-dimensional materials.

Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study.

PubMed

Popov, Igor; Đurišić, Ivana; Belić, Milivoj R

2017-12-08

Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could be an important step toward controllable nanostructuring of two-dimensional materials.

Ultrafast carrier dynamics in band edge and broad deep defect emission ZnSe nanowires

NASA Astrophysics Data System (ADS)

Othonos, Andreas; Lioudakis, Emmanouil; Philipose, U.; Ruda, Harry E.

2007-12-01

Ultrafast carrier dynamics of ZnSe nanowires grown under different growth conditions have been studied. Transient absorption measurements reveal the dependence of the competing effects of state filling and photoinduced absorption on the probed energy states. The relaxation of the photogenerated carriers occupying defect states in the stoichiometric and Se-rich samples are single exponentials with time constants of 3-4ps. State filling is the main contribution for probe energies below 1.85eV in the Zn-rich grown sample. This ultrafast carrier dynamics study provides an important insight into the role that intrinsic point defects play in the observed photoluminescence from ZnSe nanowires.

Crystallization dynamics on curved surfaces

NASA Astrophysics Data System (ADS)

García, Nicolás A.; Register, Richard A.; Vega, Daniel A.; Gómez, Leopoldo R.

2013-07-01

We study the evolution from a liquid to a crystal phase in two-dimensional curved space. At early times, while crystal seeds grow preferentially in regions of low curvature, the lattice frustration produced in regions with high curvature is rapidly relaxed through isolated defects. Further relaxation involves a mechanism of crystal growth and defect annihilation where regions with high curvature act as sinks for the diffusion of domain walls. The pinning of grain boundaries at regions of low curvature leads to the formation of a metastable structure of defects, characterized by asymptotically slow dynamics of ordering and activation energies dictated by the largest curvatures of the system. These glassylike ordering dynamics may completely inhibit the appearance of the ground-state structures.

First principles calculation of material properties of group IV elements and III-V compounds

NASA Astrophysics Data System (ADS)

Malone, Brad Dean

This thesis presents first principles calculations on the properties of group IV elements and group III-V compounds. It includes investigations into what structure a material is likely to form in, and given that structure, what are its electronic, optical, and lattice dynamical properties as well as what are the properties of defects that might be introduced into the sample. The thesis is divided as follows: • Chapter 1 contains some of the conceptual foundations used in the present work. These involve the major approximations which allow us to approach the problem of systems with huge numbers of interacting electrons and atomic cores. • Then, in Chapter 2, we discuss one of the major limitations to the DFT formalism introduced in Chapter 1, namely its inability to predict the quasiparticle spectra of materials and in particular the band gap of a semiconductor. We introduce a Green's function approach to the electron self-energy Sigma known as the GW approximation and use it to compute the quasiparticle band structures of a number of group IV and III-V semiconductors. • In Chapter 3 we present a first-principles study of a number of high-pressure metastable phases of Si with tetrahedral bonding. The phases studied include all experimentally determined phases that result from decompression from the metallic beta-Sn phase, specifically the BC8 (Si-III), hexagonal diamond (Si-IV), and R8 (Si-XII). In addition to these, we also study the hypothetical ST12 structure found upon decompression from beta-Sn in germanium. • Our attention is then turned to the first principles calculations of optical properties in Chapter 4. The Bethe-Salpeter equation is then solved to obtain the optical spectrum of this material including electron-hole interactions. The calculated optical spectrum is compared with experimental data for other forms of silicon commonly used in photovoltaic devices, namely the cubic, polycrystalline, and amorphous forms. • In Chapter 5 we present first principles calculations of the quasiparticle and optical excitation spectra of recently predicted silicon and germanium polytypes in the body-centered-tetragonal (bct) structure. The quasiparticle spectra calculated within the GW approximation predict that both silicon and germanium in the bct structure are small band gap materials. The optical spectra are then evaluated by solving the Bethe-Salpeter equation taking into account. • We examine the low-pressure phases of Ge in Chapter 6 by performing first principles calculations of the electronic structure and lattice dynamics of the R8, BC8, ST12, and hexagonal diamond structures of Ge. To aid future experimental investigation, we include predictions of the Raman-active frequencies of these phases as well as present the full phonon dispersion throughout the zone. • In Chapter 7 we demonstrate how first principles calculations can be used to predict new structures. In a study aimed at finding new useful forms of silicon, we use an ab initio random structure searching (AIRSS) method to identify a new phase of silicon in the Ibamstructure. The Ibam phase is found to be semimetallic within density functional theory with a small band overlap, and it is expected that quasiparticle corrections using the GW approximation would yield a semiconducting state with a small band gap. • We present a first-principles study of boron and phosphorus substitutional defects in Si-XII in Chapter 8. Recent result from nanoindentation experiments reveal that the Si-XII phase is semiconducting and has the interesting property that it can be doped n- and p-type at room temperature without an annealing step. Using the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), we examine the formation energies of the B and P defects at the two distinct atomic sites in Si-XII to find on which site the substitutional defects are more easily accommodated. We also estimate the thermodynamic transition levels of each defect in its relevant charge states. (Abstract shortened by UMI.).

Dynamic quadrupole interactions in semiconductors

NASA Astrophysics Data System (ADS)

Dang, Thien Thanh; Schell, Juliana; Lupascu, Doru C.; Vianden, Reiner

2018-04-01

The time differential perturbed angular correlation, TDPAC, technique has been used for several decades to study electric quadrupole hyperfine interactions in semiconductors such as dynamic quadrupole interactions (DQI) resulting from after-effects of the nuclear decay as well as static quadrupole interactions originating from static defects around the probe nuclei such as interstitial ions, stresses in the crystalline structure, and impurities. Nowadays, the quality of the available semiconductor materials is much better, allowing us to study purely dynamic interactions. We present TDPAC measurements on pure Si, Ge, GaAs, and InP as a function of temperature between 12 K and 110 K. The probe 111In (111Cd) was used. Implantation damage was recovered by thermal annealing. Si experienced the strongest DQI with lifetime, τg, increasing with rising temperature, followed by Ge. In contrast, InP and GaAs, which have larger band gaps and less electron concentration than Si and Ge in the same temperature range, presented no DQI. The results obtained also allow us to conclude that indirect band gap semiconductors showed the dynamic interaction, whereas the direct band gap semiconductors, restricted to GaAs and InP, did not.

Ultrafast carrier dynamics and third-order nonlinear optical properties of AgInS2/ZnS nanocrystals

NASA Astrophysics Data System (ADS)

Yu, Kuai; Yang, Yang; Wang, Junzhong; Tang, Xiaosheng; Xu, Qing-Hua; Wang, Guo Ping

2018-06-01

Broad photoluminescence (PL) emission, a large Stokes shift and extremely long-lived radiative lifetimes are the characteristics of ternary I–III–VI semiconductor nanocrystals (NCs), such as CuInS2 and AgInS2. However, the lack of understanding regarding the intriguing PL mechanisms and photo-carrier dynamics limits their further applications. Here, AgInS2 and AgInS2/ZnS NCs were chemically synthesized and their carrier dynamics were studied by time-resolved PL spectroscopy. The results demonstrated that the surface defect state, which contributed dominantly to the non-radiative decay processes, was effectively passivated through ZnS alloying. Femtosecond transient absorption spectroscopy was also used to investigate the carrier dynamics, revealing the electron storage at the surface state and donor state. Furthermore, the two photon absorption properties of AgInS2 and AgInS2/ZnS NCs were measured using an open-aperture Z-scan technique. The improved third-order nonlinear susceptibility {χ }(3) of AgInS2 through ZnS alloying demonstrates potential application in two photon PL biological imaging.

Detection method based on Kalman filter for high speed rail defect AE signal on wheel-rail rolling rig

NASA Astrophysics Data System (ADS)

Hao, Qiushi; Shen, Yi; Wang, Yan; Zhang, Xin

2018-01-01

Nondestructive test (NDT) of rails has been carried out intermittently in traditional approaches, which highly restricts the detection efficiency under rapid development of high speed railway nowadays. It is necessary to put forward a dynamic rail defect detection method for rail health monitoring. Acoustic emission (AE) as a practical real-time detection technology takes advantage of dynamic AE signal emitted from plastic deformation of material. Detection capacities of AE on rail defects have been verified due to its sensitivity and dynamic merits. Whereas the application under normal train service circumstance has been impeded by synchronous background noises, which are directly linked to the wheel speed. In this paper, surveys on a wheel-rail rolling rig are performed to investigate defect AE signals with varying speed. A dynamic denoising method based on Kalman filter is proposed and its detection effectiveness and flexibility are demonstrated by theory and computational results. Moreover, after comparative analysis of modelling precision at different speeds, it is predicted that the method is also applicable for high speed condition beyond experiments.

Characterization of Cytokinetic Mutants Using Small Fluorescent Probes.

PubMed

Smertenko, Andrei; Moschou, Panagiotis; Zhang, Laining; Fahy, Deirdre; Bozhkov, Peter

2016-01-01

Cytokinesis is a powerful paradigm for addressing fundamental questions of plant biology including molecular mechanisms of development, cell division, cell signaling, membrane trafficking, cell wall synthesis, and cytoskeletal dynamics. Genetics was instrumental in identification of proteins regulating cytokinesis. Characterization of mutant lines generated using forward or reverse genetics includes microscopic analysis for defects in cell division. Typically, failure of cytokinesis results in appearance of multinucleate cells, formation of cell wall stubs, and isotropic cell expansion in the root elongation zone. Small fluorescent probes served as a very effective tool for the detection of cytokinetic defects. Such probes stain living or formaldehyde-fixed specimens avoiding complex preparatory steps. Although resolution of the fluorescence probes is inferior to electron microscopy, the procedure is fast, easy, and does not require expensive materials or equipment. This chapter describes techniques for staining DNA with the probes DAPI and SYTO82, for staining membranes with FM4-64, and for staining cell wall with propidium iodide.

Technical and investigative support for high density digital satellite recording systems

NASA Technical Reports Server (NTRS)

Schultz, R. A.

1982-01-01

Dropout and defect classification are discussed with emphasis on how surface defects responsible for electronic dropouts were identified, what affect various defects could have on the application of tapes to satellite tape recorders (STR), and what type of defects might be field correctable after production of the tape but prior to installation in the STR.

High resolution structural characterisation of laser-induced defect clusters inside diamond

NASA Astrophysics Data System (ADS)

Salter, Patrick S.; Booth, Martin J.; Courvoisier, Arnaud; Moran, David A. J.; MacLaren, Donald A.

2017-08-01

Laser writing with ultrashort pulses provides a potential route for the manufacture of three-dimensional wires, waveguides, and defects within diamond. We present a transmission electron microscopy study of the intrinsic structure of the laser modifications and reveal a complex distribution of defects. Electron energy loss spectroscopy indicates that the majority of the irradiated region remains as sp3 bonded diamond. Electrically conductive paths are attributed to the formation of multiple nano-scale, sp2-bonded graphitic wires and a network of strain-relieving micro-cracks.

Positron-annihilation 2D-ACAR studies of disordered and defected alloys

NASA Astrophysics Data System (ADS)

Bansil, A.; Prasad, R.; Smedskjaer, L. C.; Benedek, R.; Mijnarends, P. E.

1987-09-01

Theoretical and experimental progess in connection with 2D-ACAR positron annihilation studies of ordered, disordered, and defected alloys is discussed. We present, in particular, some of the recent developments concerning the electronic structure of disordered alloys, and the work in the area of annihilation from positrons trapped at vacancy-type defects in metals and alloys. The electronic structure and properties of a number of compounds are also discussed briefly; we comment specifically on high T sub c ceramic superconductors, Heusler alloys, and transition-metal aluminides.