Dangling bonds and dislocations in semiconductors.
Dangling bonds and dislocations in semiconductors, noting existence of core charge dependent localized state in gap caused by local decrease in atom density
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Electron-beam-deposited thin polymer films - Electrical properties vs bombarding current.
Polymer films about 150 A thick, deposited on glass substrates by electron bombardment of tetramethyltetraphenyltrisiloxane, were studied, after being sandwiched between evaporated aluminum electrodes, the top one semitransparent. The capacitance, conductance, and photoconductance of the sandwiches were measured at room temperature as a function of the electron bombarding current which formed the polymer. The polymer thickness was obtained independently from Christy's (1960) empirical formula for the rate of formation. The obtained results indicate that, with increasing bombarding current, the polymer undergoes an increase in both crosslinking bonds and dangling bonds. Exposure to air drastically reduces the density of dangling bonds, but does not affect the crosslinking.
Babcock, L. E.↗
Computational Studies of the Interaction of H/H2 with Diamond and Silicon Surfaces
The interaction of hydrogen atoms and molecules with diamond and silicon surfaces is important in several important applications. Two areas that we are interested are: 1) tribology (molecular level friction) and 2) the role of H atoms in silicon chemical vapor deposition (CVD). In the tribology area, H atoms can be used to tie off dangling bonds, which otherwise form bonds between adjacent surfaces, and lead to resistance to sliding the surfaces by each other. Processes which are important in understanding molecular level friction include barriers to addition of H/H2 to the surface and barriers to migration of H atoms on the surface. In the silicon CVD area, we have studied the process of H2 elimination from the 100 surface of silicon. Cluster models for the dime surfaces of diamond are presented. The unrelaxed 100 surface has carbene like surface carbon atoms; however, for the relaxed surface these dimerize to give rows of surface dimers and there is a significant amount of p bonding between the radical orbitals of the dimer. The 110 surface has zig-zag rows of carbon atoms with a dangling bond on each carbon atom. These dangling bonds are hybridized away from each other and thus interact less strongly than for the 100 surface. Finally, the 111 surface has surface C atoms arranged in a triangular pattern and the surface dangling bonds are well separated from each other (second nearest neighbor distance) leading to almost no interaction between adjacent dangling bonds. These qualitative features may be quantified by computing the overlap of adjacent dangling bonds in a GVB(pp) calculation. The overlaps are 0.462, 0.292, and 0.016 for the diamond 100, 110, and 111 surfaces, respectively.
Walch, Stephen P.↗
Analytic method for calculating properties of random walks on networks
A method for calculating the properties of discrete random walks on networks is presented. The method divides complex networks into simpler units whose contribution to the mean first-passage time is calculated. The simplified network is then further iterated. The method is demonstrated by calculating mean first-passage times on a segment, a segment with a single dangling bond, a segment with many dangling bonds, and a looplike structure. The results are analyzed and related to the applicability of the Einstein relation between conductance and diffusion.
Goldhirsch, I.↗
FNAS computational modeling
Numerical calculations of the electronic properties of liquid II-VI semiconductors, particularly CdTe and ZnTe were performed. The measured conductivity of these liquid alloys were modeled by assuming that the dominant temperature effect is the increase in the number of dangling bonds with increasing temperature. For low to moderate values of electron correlation, the calculated conductivity as a function of dangling bond concentration closely follows the measured conductivity as a function of temperature. Both the temperature dependence of the chemical potential and the thermal smearing in region of the Fermi surface have a large effect on calculated values of conductivity.
Franz, J. R.↗
Moessbauer study in thin films of FeSi2 and FeSe systems
Thin films of FeSi2 and FeSe were studied using Moessbauer spectroscopy information regarding dangling bond configuration and nature of crystal structure in thin films was derived. A significant influence of crystalline aluminum substrate on film structure was observed.
Escue, W. J.↗
Characterization of grain boundaries in silicon
Zero-bias conductance and capacitance measurements at various temperatures were used to study trapped charges and potential barrier height at the boundaries. Deep-level transient spectroscopy (DLTS) was applied to measure the density of states at the boundary. A study of photoconductivity of grain boundaries in p-type silicon demonstrated the applicability of the technique in the measurement of minority carrier recombination velocity at the grain boundary. Enhanced diffusion of phosphorus at grain boundaries in three cast polycrystalline photovoltaic materials was studied. Enhancements for the three were the same, indicating that the properties of boundaries are similar, although grown by different techniques. Grain boundaries capable of enhancing the diffusion were found always to have strong recombination activities; the phenomena could be related to dangling bonds at the boundaries. Evidence that incoherent second-order twins of (111)/(115) type are diffusion-active is presented.
Cheng, L. J.↗
Enhanced diffusion of phosphorus at grain boundaries
Enhanced diffusion of phosphorus at grain boundaries in cast polycrystalline photovoltaic materials (Wacker, HEM, and Semix) was studied. It was found that the enhancements for the three materials were the same, indicating that the properties of boundaries are similar, even though they were grown by different techniques. In addition, it was observed that grain boundaries capable of enhancing the diffusion always have strong recombination activities. Both phenomena could be related to dangling bonds existing at the boundaries. The present study gives the first evidence that incoherent second order twins of 111/115-plane type are diffusion-active.
Cheng, L. J.↗
Use of low energy hydrogen ion implants in high efficiency crystalline silicon solar cells
This program is a study of the use of low energy hydrogen ion implantation for high efficiency crystalline silicon solar cells. The first quarterly report focuses on two tasks of this program: (1) an examination of the effects of low energy hydrogen implants on surface recombination speed; and (2) an examination of the effects of hydrogen on silicon regrowth and diffusion in silicon. The first part of the project focussed on the measurement of surface properties of hydrogen implanted silicon. Low energy hydrogen ions when bombarded on the silicon surface will create structural damage at the surface, deactivate dopants and introduce recombination centers. At the same time the electrically active centers such as dangling bonds will be passivated by these hydrogen ions. Thus hydrogen is expected to alter properties such as the surface recombination velocity, dopant profiles on the emitter, etc. In this report the surface recombination velocity of a hydrogen emplanted emitter was measured.
Fonash, S. J.↗
Semiconductor surface sublimation energies and atom-atom interactions
The energy required to remove an atom from semiconductor surfaces is calculated using a Green's-function approach. Contrary to intuition, it is found that, in some cases, less energy is needed to remove an atom from the nearly full surface than from a nearly empty surface. The results are explained in terms of the relative energies of anion and cation dangling bonds, and the charge transfers between them. The deducted effective pair-interaction energies and their effects on surface morphology and growth perfection are discussed.
Krishnamurthy, Srinivasan↗
Au Colloids Formed by Ion Implantation in Muscovite Mica Studied by Vibrational and Electronic Spectroscopes and Atomic Force Microscopy
Au was implanted into the (001) surface of Muscovite mica at an energy of 1.1 MeV and at doses of 1, 3, 6, and 10 x 10(exp 16) ions/cu cm. Optical spectra of the as-implanted samples revealed a peak at 2.28 eV (545 nm) which is attributed to the surface plasmon absorption of Au colloids. The infrared reflectance measurements show a decreasing reflectivity with increasing ion dose in the Si-O stretching region (900-1200 /cm). A new peak observed at 967 /cm increases with the ion dose and is assigned to an Si-O dangling bond. Atomic force microscopy images of freshly cleaved samples implanted with 6 and 10 x 10(exp 16) ions/sq cm indicated metal colloids with diameters between 0.9- 1.5 nm. AFM images of the annealed samples showed irregularly shaped structures with a topology that results from the fusion of smaller colloids.
Tung, Y. S.↗
Irradiation with molecular hydrogen as an accelerated total dose hardness assurance test method for bipolar linear circuits
High dose rate irradiation with hydrogen stress is proposed as an accelerated total dose test method for bipolar linear circuits. The method is validated across process and circuit technologies with five parts that are commonly used in space: a comparator (LM193 from National Semi-conductor), a voltage regulator (HSYE-117 RH from Intersil), a voltage reference (LT1019 from Linear Technology), a JFET input op amp (OP42 from Analog Devices) and a temperature transducer (AD590 from Analog Devices). The testing technique could rapidly establish an upper bound to the low dose rate response of parts in space and help with the part selection process in the design phase of a mission. The technology dependence and the viability of this technique are qualitatively explored using a physical model describing the dose rate response and the effect of hydrogen in bipolar technologies. The model uses four core processes: 1) space charge effects, 2) free electron/hole pair recombination, hole-hydrogen defect reactions in the oxides and 4) proton depassivation of dangling bonds at the Si/SiO2 interface. Radiation hardness assurance implications are discussed.
Pease, Ron↗
Quantum Mechanical Simulations of Dynamics of Electronic Excitations in Low-Dimensional Photovoltaics Materials
Dynamics of electronically excited states including exciton generation and relaxation, exciton-exciton interaction, and charge/energy transfer and transport, are critical to understanding and optimizing photovoltaic materials. Although considerable progress has been made, accurate experimental characterization of such crucial dynamics remains extremely challenging, especially in low-dimensional materials. In this talk, I will discuss how the advancement of quantum mechanical simulations of the dynamics of electronic excitations can reveal the physical mechanisms hindering or improving solar energy harvest. Specifically, we find that surface dangling-bond defects on silicon quantum dots cause rapid charge recombination and low carrier mobility in the inorganic-organic PV cells. Although small quantum dots are essentially free of defects, their optical gaps are too large. To solve this issue, a full-spectrum-light-absorption scheme is computationally designed, taking advantage of complexity and flexibility of low-dimensional materials consisting of different characteristics and dimensions. In this scheme the multifunctional ligands are used to (1) passivate against oxidation, (2) facilitate interfacial charge transfer, and (3) improve both charge transport and optical absorption. A joint theoretical and experimental study has demonstrated the feasibility of this approach. Finally, I will briefly talk about how this scheme and the well-tested quantum mechanical simulations can be employed to help improve energy-conversion efficiency in perovskite photovoltaics including perovskite-based tandem cells.
Zhigang Wu↗
A Model Study of the Thermal Evolution of Astrophysical Ices
We address the question of the evolution of ices that have been exposed to radiation from stellar sources and cosmic rays. We studied in the laboratory the thermal evolution of a model ice sample: a mixture of water, hydrogen peroxide, dioxygen, and ozone produced by irradiating solid H2O2 with 50 keV H(+) at 17 K. The changes in composition and release of volatiles during warming to 200 K were monitored by infrared spectroscopy, mass spectrometry, and microbalance techniques. We find evidence for voids in the water component from the infrared bands due to dangling H bonds. The absorption from these bands increases during heating and can be observed at temperatures as high as approx. 155 K. More O2 is stored in the radiolyzed film than can be retained by codeposition of O2 and H2O. This O2 remains trapped until approx. 155 K, where it desorbs in an outburst as water ice crystallizes. Warming of the ice also drastically decreases the intrinsic absorbance of O2 by annealing defects in the ice. We also observe loss of O3 in two stages during heating, which correlates with desorption and possibly chemical reactions with radicals stored in the ice, triggered by the temperature increase.
Loeffler, M. J.↗
Bulk and thin films of FeTe: A Moessbauer study
Studies of bulk and thin films of FeTe using Moessbauer spectroscopy showed that FeTe has one noncubic Fe (+2) site which is 3d2 4s 4p3 hybridized. The presence of dangling bands was indicated in spectra of FeTe thin films. The films showed a tendency of texture formation. The substrate was observed to influence the film structure and nature of bonds in films.
Escue, W. T.↗
Multiscale Computer Simulation of Tensile and Compressive Strain in Polymer- Coated Silica Aerogels
While the low thermal conductivities of silica aerogels have made them of interest to the aerospace community as lightweight thermal insulation, the application of conformal polymer coatings to these gels increases their strength significantly, making them potentially useful as structural materials as well. In this work we perform multiscale computer simulations to investigate the tensile and compressive strain behavior of silica and polymer-coated silica aerogels. Aerogels are made up of clusters of interconnected particles of amorphous silica of less than bulk density. We simulate gel nanostructure using a Diffusion Limited Cluster Aggregation (DLCA) procedure, which produces aggregates that exhibit fractal dimensions similar to those observed in real aerogels. We have previously found that model gels obtained via DLCA exhibited stress-strain curves characteristic of the experimentally observed brittle failure. However, the strain energetics near the expected point of failure were not consistent with such failure. This shortcoming may be due to the fact that the DLCA process produces model gels that are lacking in closed-loop substructures, compared with real gels. Our model gels therefore contain an excess of dangling strands, which tend to unravel under tensile strain, producing non-brittle failure. To address this problem, we have incorporated a modification to the DLCA algorithm that specifically produces closed loops in the model gels. We obtain the strain energetics of interparticle connections via atomistic molecular statics, and abstract the collective energy of the atomic bonds into a Morse potential scaled to describe gel particle interactions. Polymer coatings are similarly described. We apply repeated small uniaxial strains to DLCA clusters, and allow relaxation of the center eighty percent of the cluster between strains. The simulations produce energetics and stress-strain curves for looped and nonlooped clusters, for a variety of densities and interaction parameters.
Good, Brian↗