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Optical Sensing of point and line defects in Fe-doped bulk ZnSe crystals
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Impact of Point and Extended Defects on InGaN LED Efficiency.
Abstract not provided.
Enhanced gamma ray sensitivity in bismuth triiodide sensors through volumetric defect control
In some of the more attractive semiconducting compounds for ambient temperature radiation detector applications are impacted by low charge collection efficiency due to the presence of point and volumetric defects. This has been particularly true in the case of BiI 3 , which features very attractive properties (density, atomic number, band gap, etc.) to serve as a gamma ray detector, but has yet to demonstrate its full potential. Here, we show that by applying growth techniques tailored to reduce defects, the spectral performance of this promising semiconductor can be realized. Gamma ray spectra from >100 keV source emissions are now obtained from high quality Sb:BiI 3 bulk crystals with limited concentrations of defects (point and extended). The spectra acquired in these high quality crystals feature photopeaks with resolution of 2.2% at 662 keV. Infrared microscopy is used to compare the local microstructure between radiation sensitive and non-responsive crystals. Our work demonstrates that BiI 3 can be prepared in melt-grown detector-grade samples with superior quality and can acquire the spectra from a variety of gamma ray sources.
Yttrium aluminum garnet Nanoparticles with low antisite Defects studied with neutron and X-ray diffraction
The presence of cation antisite defects is considered to be one of the most important factors determining the fluorescence, laser, and scintillation properties of rare earth-doped yttrium aluminum garnet (YAG) materials. However, no direct evidence or systematic investigation of antisite defect evolution as a function of cation composition variation in YAG has been reported in the previous literature. In this paper, we report a combined neutron and X-ray diffraction investigation on cation antisite defects performed on specially synthesized nonstoichiometric yttrium aluminum garnet nanoparticles to try to understand the defect chemistry in the YAG system. No evidence was found for Y{sub Al,16a}, Y{sub Al,24d} and Al{sub Y,24c} antisite defects in these specially fabricated samples within the limit of diffraction techniques. The results suggest that YAG materials containing low level or no antisite defects can be achieved through low temperature synthesis process. - Graphical Abstract: Through combined Rietveld refinement against both the NPD and XRD data, no or low level antisite defect exists in the low temperature synthesized YAG powders, bond lengths are changeless as a function of the nominal Y/Al ratio, nonstoichiometry has little influence on antisite defect formation. Highlights: Black-Right-Pointing-Pointer Defects investigation with combined Rietveld refinement of NPD and XRD. Black-Right-Pointing-Pointer No or less than 2at% for Y{sub Al,16a} and Y{sub Al,24d} antisite defects. Black-Right-Pointing-Pointer Nonstoichiometry has little influence on antisite defect formation.
Pressure response of vacancy ordered maghemite ({gamma}-Fe{sub 2}O{sub 3}) and high pressure transformed hematite ({alpha}-Fe{sub 2}O{sub 3})
Combined XRD and Moessbauer effect spectroscopy studies to high pressures of {approx}30 GPa of vacancy ordered maghemite are presented. The vacancy ordered superstructure is robust and remains intact up to the pressure-induced onset transition to hematite at 13-16 GPa. The pressure transformed hematite is shown to be crystallographically textured, unlike the randomised low pressure maghemite phase. This arises out of a pressure or stress instigated topotactic transformation of the cubic-spinel to hexagonal-corundum structure. The textured sample permits us to obtain information on the spin reorientation behavior of the pressure transformed hematite in compression and decompression sequences. Spin reorientation is restricted to {approx}15 Degree-Sign over wide pressure ranges, attributable to the effect of entrapped vacancies in the high pressure structure. Thus there are structural and magnetic peculiarities specific to pressure transformed hematite not evident in pressurized hematite starting material. These are triggered by the maghemite{yields}hematite transformation. - Graphical abstract: Pressure instigated topotactic transformation of vacancy ordered {gamma}-Fe{sub 2}O{sub 3}{yields}{alpha}-Fe{sub 2}O{sub 3}. There is restricted spin (B{sub hf}) reorientation in the new pressure transformed hematite due to entrapped vacancies. The change in direction of V{sub zz} signifies a distortion of the FeO{sub 6} octahedral local environment. Highlights: Black-Right-Pointing-Pointer Robust vacancy ordered superstructure in maghemite to high pressures. Black-Right-Pointing-Pointer Pressure instigated topotactic transformation to hematite and subsequent texture. Black-Right-Pointing-Pointer Defect trapping in the pressure transformed hematite. Black-Right-Pointing-Pointer Entrapped defects restricts spin reorientation in pressure transformed hematite. Black-Right-Pointing-Pointer Contrasting behavior with pressurized hematite starting material.
Disordered surface structure of an ultra-thin tin oxide film on Rh(100)
The composition and structure of an ultra-thin tin oxide film on Rh(100), prepared by the deposition of a submonolayer of tin followed by annealing in an O{sub 2} atmosphere, were examined by a combination of low-energy electron diffraction (LEED), Auger electron spectroscopy, X-ray photoemission spectroscopy (XPS), scanning tunneling microscopy (STM), and ab initio calculations based on density functional theory (DFT). Although the LEED pattern exhibited c(2 x 8) spots clearly, a uniform periodicity of the c(2 x 8) unit cell was not observed in the STM images. The bright dots that were observed periodically in the STM image were similar to those of the ultra-thin Sn{sub 2}O{sub 3} film on Rh(111) and formed a zigzag arrangement with the numerous point and line defects. The XPS study revealed that the Sn 3d{sub 5/2} peak of the tin oxide film on Rh(100) showed a metallic state as well as an oxide state that was between the SnO{sub 2} and SnO states. The structural models, which were based on the Sn{sub 2}O{sub 3} structure on Rh(111), were determined using DFT total energy calculations. The simulated STM images of the two slightly different honeycomb-chain models well reproduced the zigzag arrangement in the STM image. The STM image and XPS spectrum were interpreted using a combination of the two models.
Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes
An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.
Defect detection in atomic-resolution images via unsupervised learning with translational invariance
Abstract Crystallographic defects can now be routinely imaged at atomic resolution with aberration-corrected scanning transmission electron microscopy (STEM) at high speed, with the potential for vast volumes of data to be acquired in relatively short times or through autonomous experiments that can continue over very long periods. Automatic detection and classification of defects in the STEM images are needed in order to handle the data in an efficient way. However, like many other tasks related to object detection and identification in artificial intelligence, it is challenging to detect and identify defects from STEM images. Furthermore, it is difficult to deal with crystal structures that have many atoms and low symmetries. Previous methods used for defect detection and classification were based on supervised learning, which requires human-labeled data. In this work, we develop an approach for defect detection with unsupervised machine learning based on a one-class support vector machine (OCSVM). We introduce two schemes of image segmentation and data preprocessing, both of which involve taking the Patterson function of each segment as inputs. We demonstrate that this method can be applied to various defects, such as point and line defects in 2D materials and twin boundaries in 3D nanocrystals.
4-fold enhancement in the critical current density of YBa{sub 2}Cu{sub 3}O{sub 7} films by practical ion irradiation
We report an up-to-4-fold enhancement in the in-magnetic-field critical current density at 77 K of epitaxial YBa{sub 2}Cu{sub 3}O{sub 7} films on CeO{sub 2}-buffered SrTiO{sub 3} substrates by 3-MeV Au{sup 2+} irradiation. This indicates that irradiation using an industrially practical ion beam, which generally has kinetic energy less than 5 MeV, can provide a substantial increase in the in-field current performance of high-temperature superconductor films. Transmission electron microscopy results show that point-like defects smaller than 6 nm in diameter were created in the films by the irradiation.
Homoepitaxy of Crystalline Rubrene Thin Films
The smooth surface of crystalline rubrene films formed through an abrupt heating process provides a valuable platform to study organic homoepitaxy. By varying growth rate and substrate temperature, we are able to manipulate the onset of a transition from layer-by-layer to island growth modes, while the crystalline thin films maintain a remarkably smooth surface (less than 2.3 nm root-mean-square roughness) even with thick (80 nm) adlayers. We also uncover evidence of point and line defect formation in these films, indicating that homoepitaxy under our conditions is not at equilibrium or strain-free. Point defects that are resolved as screw dislocations can be eliminated under closer-to-equilibrium conditions, whereas we are not able to eliminate the formation of line defects within our experimental constraints at adlayer thicknesses above ~25 nm. We are, however, able to eliminate these line defects by growing on a bulk single crystal of rubrene, indicating that the line defects are a result of strain built into the thin film template. We utilize electron backscatter diffraction, which is a first for organics, to investigate the origin of these line defects and find that they preferentially occur parallel to the (002) plane, which is in agreement with expectations based on calculated surface energies of various rubrene crystal facets. By combining the benefits of crystallinity, low surface roughness, and thickness-tunability, this system provides an important study of attributes valuable to high-performance organic electronic devices.
Defect Tolerance in Methylammonium Lead Triiodide Perovskite
Photovoltaic applications of perovskite semiconductor material systems have generated considerable interest in part because of predictions that primary defect energy levels reside outside the bandgap. We present experimental evidence that this enabling material property is present in the halide-lead perovskite, CH3NH3PbI3 (MAPbI3), consistent with theoretical predictions. By performing X-ray photoemission spectroscopy, we induce and track dynamic chemical and electronic transformations in the perovskite. These data show compositional changes that begin immediately with exposure to X-ray irradiation, whereas the predominant electronic structure of the thin film on compact TiO2 appears tolerant to the formation of compensating defect pairs of VI and VMA and for a large range of I/Pb ratios. Changing film composition is correlated with a shift of the valence-band maximum only as the halide-lead ratio drops below 2.5. This delay is attributed to the invariance of MAPbI3 electronic structure to distributed defects that can significantly transform the electronic density of states only when in high concentrations.
Functionalization of multi-walled carbon nanotubes using water-assisted chemical vapor deposition
A simple and novel method, water-assisted chemical vapor deposition (CVD) was developed to functionalize multi-walled carbon nanotubes (MWCNTs) during the synthesis process. The functionalized MWCNTs were characterized using Raman spectroscopy, XPS, TGA, NH{sub 3}-TPD, SEM and HR-TEM. It was found that new defects are introduced and the amount of acidic groups is increased on the MWCNT surface during the water-assisted CVD process. The amount of C-OH and C-O group on the MWCNT surface is found to be increased from 21.1% to 42% with water vapor assistance. Density functional theory (DFT) was employed to study the chemical behavior of water vapor molecule on the catalyst particle surface of Ni(1 1 1) cluster. Based on the experimental and DFT simulation results, a mechanism for functionalization of MWCNTs by water-assisted CVD is proposed. - Graphical abstract: Water is adsorbed and activated on Ni surface, then dissociated into OH and O species, followed by part of OH and O species desorbed from the surface. Finally, the desorbed OH and O species oxidize the unsaturated carbon atoms of carbon nanotubes, form defects and oxygen-containing groups. Highlights: Black-Right-Pointing-Pointer MWCNTs were functionalized by water-assisted CVD method. Black-Right-Pointing-Pointer Defects and weak-medium acidic sites were created on the MWCNT sidewalls. Black-Right-Pointing-Pointer Oxygen-containing groups in functionalized MWCNT were increased from 21.1% to 42%. Black-Right-Pointing-Pointer A mechanism for the influence of water vapor on MWCNTs was proposed.
Irradiation-induced defect formation and damage accumulation in single crystal CeO 2
Here, the accumulation of irradiation-induced disorder in single crystal CeO 2 has been investigated over a wide range of ion fluences. Room temperature irradiations of epitaxial CeO 2 thin films using 2 MeV Au 2+ ions were carried out up to a total fluence of 1.3 x 10 16 cm –2 Post-irradiation disorder was characterized using ion channeling Rutherford backscattering spectrometry (RBS/C) and confocal Raman spectroscopy. The Raman measurements were interpreted by means of a phonon confinement model, which employed rigid ion calculations to determine the phonon correlation length in the irradiated material. Comparison between the dose dependent changes in correlation length of the Raman measurements and the Ce disorder fraction from RBS/C provides complementary quantitative details on the rate of point and extended defect formation on the Ce and O sub-lattices over a broad range of ion fluences. Raman measurements, which are significantly more sensitive than RBS/C at low doses, reveal that the nucleation rate of defects is highest below 0.1 displacements per atom (dpa). Comparison between Raman and RBS/C measurements suggests that between 0.1 and 10 dpa the damage evolution is characterized by modest growth of point defects and/or small clusters, while above 10 dpa the preexisting defects rapidly grow into extended clusters and/or loops.
Concise relation of substitution energy to macroscopic deformation in a deformed system
An ab initio study of the effect of macroscopic deformation on energetics of twelve alloying elements in bcc Fe has been performed under three specially designed strain modes. A concise relation of the macroscopic deformation effect on the substitution energy of alloying elements with linear dependences on defect formation volume and relative volume change was found. Based on this concise relationship, the following behaviors can be predicted by comparing defect formation volumes: the strain-induced solubility change of alloying atoms and then the degree or possibility of redistribution and segregation of alloying atoms, the stability transition between monovacancy and divacancy, and self-interstitial atom reorientation under heavy loading.
Observation of Transient and Asymptotic Driven Structural States of Tungsten Exposed to Radiation
Not Available
Electronic effects in radiation-induced collision cascades in nickel
The accurate treatment of electronic effects in multi-million-atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the fidelity of a recently developed two-temperature molecular dynamics model implementing an electron density-dependent coupling of electronic and atomic subsystems for cascade simulations in nickel. We show that the parameter-free model realistically captures the instantaneous energy losses during all stages of the highly nonequilibrium cascade process. Our simulations predict two distinct coupling regimes, corresponding to the rapid energy losses through electronic stopping in the early stages of the cascade and to the slow equilibration through the electron-phonon coupling mechanism in the later stages, without the use of separate models or coupling terms. The intermediate stage of the cascade dynamics displays a complex energy transfer between the subsystems, which cannot be interpreted by comparison to either electronic stopping or electron-phonon coupling theories. We therefore compare the predicted atomic mixing, which is sensitive to the energy losses during the intermediate cascade stage, with experimental ion beam mixing measurements. We find good agreement with the experiments, validating the coupling model for the intermediate stage of the cascade. Predictions of final defect numbers and cluster sizes are found in line with the results from conventional electronic stopping-based methods, while significantly reducing the theoretical uncertainty in the outcomes of conventional models stemming from arbitrary choices of thresholds for different coupling terms. Our results represent a notable improvement in cascade damage predictions in nickel, providing validation of the electron density-dependent coupling model for radiation damage simulations in general. The results lead us to propose an interpretation of the electronic energy losses in the intermediate regime of velocities, where we find an effectively nonlinear dissipation.
A new Fe–He interatomic potential based on ab initio calculations in α-Fe
A new interatomic potential for Fe–He interactions has been developed by fitting to the results obtained from ab initio calculations. Based on the electronic hybridization between Fe d-electrons and He s-electrons, an s-band model, along with a repulsive pair potential, has been developed to describe the Fe–He interaction. The atomic configurations and formation energies of single He defects and small interstitial He clusters are utilized in the fitting process. The binding properties and relative stabilities of the He–vacancy and interstitial He clusters are studied. The present Fe–He potential is also applied to study the emission of self-interstitial atoms from small He clusters in α-Fe matrices. It is found that the di-He cluster dissociates when the temperature is higher than 400 K, but the larger He clusters can create an interstitial Fe atom. Finally, the temperature for kicking out an interstitial Fe atom is found to decrease with increasing size of the He clusters.