We present a general method for investigating the energetics of small impurity-vacancy clusters in crystalline materials. We use a combination of molecular dynamics and Monte Carlo methods to locate low energy configurations of the bubbles, from which the binding energies of various point defects can be determined. This method is applied to case of hydrogen bubbles in alpha-iron. Clusters with ratios of up to 10 hydrogen atoms to a vacancy are studied. We find that hydrogen does help to stabilize voids in alpha-iron, but that hydrogen is quite weakly bound to these voids. Ratios of up to approximately 4 can be supported at low temperatures.

Polycrystalline silicon thin films were formed from the amorphous silicon thin film by the pulsed rapid thermal annealing process enhanced with a thin nickel seed layer through the vertical crystallization mechanism. In this paper, authors presented the results on the material properties of the crystallized film. The dopant and film thickness effects were also investigated. It has been demonstrated that a 2 μm thick amorphous silicon n+-i-p+ diode structure could be transformed into polycrystalline stack with a 4-pulse 1 sec 850°C heating and 5 sec cooling cycle process.

Hydrogels with their tunable properties are attractive candidates for developing tissue engineering scaffolds for various applications (including bone and cartilage). The current work involved studying the synergistic effect of basic fibroblast growth factor (bFGF) and platelet derived growth factor BB (PDGF-BB) entrapped within injectable porous gels for bone regeneration applications. An in situ gelling system was developed using bacterial polysaccharides gellan and xanthan gum by temperature and ionic gelation with Ca+2. After the initial characterization of the hydrogels, a dual growth factor release system was developed wherein growth factors were encapsulated within chitosan nanoparticles embedded in the gels as well as directly within the gel. The hydrogel structure was characterized by SEM and TEM and in vitro growth factor release studies showed a slow release profile in PBS. Further, human fetal osteoblasts were entrapped within the hydrogel and a 21 day osteoblast differentiation study was conducted. An improvement in osteoblast total protein synthesis and collagen content was observed by day 21 compared to control gels without growth factors. Although further evaluation regarding mechanical properties and expression of osteogenic differentiation marker genes will be necessary, the present study suggests that injectable scaffolds can be used for the delivery of multiple growth promoting agents to support osteoblast differentiation.

In this contribution 1, 2 and 3-dimensional simulations of micromorph silicon solar cells are presented. In order to simulate solar cells with rough interfaces, the surface topographies were measured via atomic force microscopy (AFM) and transferred into the commercial software Sentaurus TCAD (Synopsys). The model of the structure includes layer thicknesses and optoelectronic parameters like complex refractive index and defect structure. Results of the space resolved optical generation rates by using of the optical solver Raytracer are presented. The space resolved optical generation rate inside the semiconductor layers depends on the structure of the transparent conductive oxides (TCO) interface. In this contribution the influence of different optical generation rates on the electrical characteristics of the solar cell device are investigated. Furthermore, the optical and electrical results of the 1D, 2D and 3D structures, which have equal layer thicknesses and optoelectronic parameters, are compared.

Multiwall Carbon Nanotubes (MWCNT) align by coupling to the liquid crystals’ (LC) nematic director in LC/MWCNT dispersions. This coupling is so strong that the LC molecules act as molecular motors to reorient the MWCNTs when an electric field is applied across oriented electro optic cells. On the other hand, MWCNTs also improve the LC order and modify the crystal phase of LCs. We investigate the physical reasons for those strong effects by studying the molecular interactions between a host LC and MWCNTs. It has been predicted theoretically that the aromatic rings could stack with their π orbitals in 4-Cyano-4’-pentylbiphenyl (5CB) and MWCNT nanocomposites. Experimentally 5CB modifies the MWCNTs Raman breathing modes in the same nanocomposites. In turn, we look for evidence of this interaction between MWCNTs and LCs at the 5CB molecules. Using FTIR spectroscopy we found that the modes corresponding to 5CB aromatic rings vibrations are affected in the presence of MWCNTs which confirms that π-π stacking of 5CB’s biphenyl rigid core to the carbon rings on the MWCNTs’ surface may indeed be major mechanism for MWCNT/LC nematic coupling. It shows also that the Raman breathing mode effects on MWCNTs can be due to this π-π stacking interaction with 5CB. Further investigations of the MWCNTs interactions with 5CB can lead to developing of a complete model of this phenomenon and help applications for electro optic cells, nanoswitches, new crystal forms for optics, communication technology and others.

The effectiveness of using hydroxyapatite (HAP) as a consolidant for carbonate stones was evaluated. HAP was chosen as a consolidating agent since it is notably less soluble than calcite and has a similar crystal structure and a close lattice match to it. Among possible methods for forming HAP, the reaction between the calcite of the stone and a solution of diammonium hydrogen phosphate (DAP) in mild conditions was chosen. Indiana Limestone samples, artificially damaged by heating to 300°C for 1 hour, were treated with a 1 molar DAP solution by partial immersion and capillary absorption for 48 hours or by brushing until apparent refusal and wrapping with a plastic film for 48 hours. After washing in deionized water for 3 days and drying under a fan at room temperature until constant weight, the improvements in dynamic elastic modulus and tensile strength were evaluated. The formation of calcium phosphate phases was observed by scanning electron microscopy (SEM) and the phase characterization performed by energy dispersive X-ray spectroscopy (EDS) and electron back-scattered diffraction (EBSD). The water absorption modification after the consolidating treatment was then assessed. Results show that treated samples experienced significant increases in dynamic elastic modulus and tensile strength, as a consequence of crack reduction and pore filling consequent to HAP deposition at grain boundaries. The sorptivity of the treated samples is reduced by 26-44% (based on treatment technique), so that water and water vapor exchanges with the environment are not blocked.

Rhenium-oxide-modified supported iridium nanoparticles on silica catalyzes direct hydrogenolysis of glycerol to 1,3-propanediol in an aqueous media. The selectivity to 1,3-propanediol at an initial stage reaches 67%. The yield of 1,3-propanediol reaches 38% at 81% conversion of glycerol. The characterization of catalyst shows that oxidized Re clusters are formed on Ir metal particles. The synergy between Ir metal and ReOx clusters enables the catalytic activity.

Zinc oxide is a promising semiconductor film for active devices on flexible substrates, and synthesis routes using nanoparticle inks enable greater variety of applications. We introduce and characterize a two-step transient laser annealing process to create fully densified zinc oxide films from nanoparticle ink precursors. A low temperature sub-millisecond calcining step to remove solvent and organic stabilizing ligands was followed by a high-temperature pulsed laser sintering step to form densified 50-100 nm thin films with resistivities of 10-1 to 10-3 Ω-cm. Film microstructures can be varied between crystalline and amorphous without significant film damage by adjusting the fluence of the high-temperature sintering step. These processes would be compatible with a variety of nanoparticle species, deposition methods, and patterning methods, including roll-to-roll processing paradigms.

We report first principles modeling of partially hydrogenated graphene, with a variety of hydrogen induced superstructures. The dependence of the optical gap on hydrogen content and coverage is examined, to assess the best configurations suitable for optoelectronic applications. Electron and optical DFT LDA gaps in the range between 0.2 and 1.5 eV were obtained for low hydrogen coverage. For such systems, hydrogen clustering (by saturating neighbouring C dangling bonds at the opposite sides of the graphene sheet) is energetically most favourable and generally produces larger gap. More homogeneous H distribution one-side bonded to C-host atoms is, in contrast, less energetically favourable or even structurally unstable and generally produces smaller gap. In addition, ordering of hydrogen was observed at 50% of H, that offers a possibility of transforming 2D graphene to an array of 1D nanowires Calculated linear optical anisotropy and nonlinear second harmonic generation (this will be discussed in a forthcoming paper) indicate these are not only gap sensitive, but can provide an access to microscopic details of the 2D nano-sheets such as symmetry, hydrogen induced structure, degree of hydrogenation, chemical bonding and many others, all promising for device application. The approach developed can be used for graphene/ graphane single layer or bilayer, formed on top of various substrates, where experimental geometries may not provide conditions for complete hydrogenation of the 2D nano-sheet(s).

The growth of ZnSe and CdTe thin films by close spaced sublimation is examined. The investigations show that ZnSe films deposited on glass substrates are polycrystalline and exhibit wurtzite-zinc-blende polytypism. The CdTe films grown on glass/SnO2/ZnSe are polycrystalline and have an f.c.c. zinc-blende structure as in the case of a glass/SnO2/CdS buffer layer. The electric and photovoltaic parameters of ZnSe/CdTe solar cells depend on the ZnSe film thickness. Furthermore, it is shown for the first time that the best photovoltaic parameters are achieved using a Zn buffer layer at the interface between ZnSe and CdTe.

The carrier concentration and electronic transport properties in Bi2-xSbxTe3 alloy can be tuned by varying the Bi to Sb ratio, for high thermoelectric figure of merit. The concentration of intrinsic antisite defects in these alloys is also known to change with Bi to Sb ratio. Here we report the thermoelectric figure of merit of Sn doped Bi0.5Sb1.5Te3 alloy. Different atomic percentages of Sn was substituted at Bi/Sb site in Bi0.5Sb1.5Te3 alloy, synthesized by planetary ball milling. The electrical conductivity decreases with increasing Sn doping but for higher Sn content the electrical conductivity increases compared to undoped alloy. The Seebeck coefficient changes in accordance to electrical conductivity, resulting in small decrease in power factor for highest Sn doping. The lattice thermal conductivity shows a systematic decrease, with increasing Sn concentration resulting in a significant thermal conductivity reduction. Hence an increase in thermoelectric figure of merit could be achieved for the highest Sn (3at%) doping in Bi0.5Sb1.5Te3 alloy as compared to undoped alloy.

Experiments and analysis have been conducted to characterize flow separators used in applications where heated fluid passes between layers of solid material such as in the manufacturing of gelatinous materials. The Biot number of the configuration is the key parameter, and must be taken into account when optimizing performance. It is shown that most prior work was for low Biot number systems, and the particular configurations under consideration operate at high Biot number. Existing designs developed for lower Biot number (such as membrane filter spacers) are shown to perform poorly for this application. An experimental apparatus was designed and fabricated to quantitatively assess pressure drop through the system using different separation strategies. These results were compared with a simplified two-term model based on the physics of viscous drag in these devices. Channels without separators behave like classical Poiseuille flow. Channels with separators can be modeled with a two-term equation: a baseline Poiseuille term and a form drag term. A variety of separator designs are compared and their overall performance is discussed. We also illustrate the high sensitivity to gap height in all configurations.

The hydrogenated amorphous silicon (a-Si:H) single-junction thin-film solar cells were fabricated on SnO2:F-coated glasses by plasma-enhanced chemical vapor deposition (PECVD) system. The boron-doped amorphous silicon carbide (a-SiC:H) was served as the window layer (p-layer) and the undoped a-SiC:H was used as a buffer layer (b-layer). The optimization of the p/b/i/n thin-films in a-Si:H solar cells have been carried out and discussed. Considering the effects of light absorption, electron-hole extraction and light-induced degradation, the thicknesses of p, b, n and i layers have been optimized. The optimal a-Si:H thin-film solar cell having an efficiency of 9.46% was achieved, with VOC=906 mV, JSC=14.42 mA/cm2 and FF=72.36%.

The imperfect quality of CdZnTe (CZT) crystals for radiation detectors seriously diminishes their suitability for different applications. Dislocations and other dislocation-related defects, such as sub-grain boundaries and dislocation fields around Te inclusions, engender significant charge losses and, consequently, cause fluctuations in the detector’s output signals, thereby hindering their spectroscopic responses. In this paper, we discuss our results from characterizing CZT material by using a high-spatial-resolution X-ray response mapping system at BNL’s National Synchrotron Light Source. In this paper, we emphasize the roles of these dislocation-related defects and their contributions in degrading the detector’s performance. Specifically, we compare the effects of the sub-grain- and coherent twin-boundaries on the X-ray response maps.

We examine the potential of Bi-Ge-Se chalcogenide glass films as materials for a new type of photovoltaic devices, referred to as junctionless nanodipole PV. Glasses of a chemical composition providing a significant optical absorption were synthesized in quartz ampoules from high-purity Bi, Ge, and Se elements by a conventional melt quenching technique. This material was then used to deposit thin films with different thicknesses on various substrates by thermal evaporation under high-vacuum conditions. The original bulk glasses and the films were characterized by electron microscopy with EDS, XRD, Raman spectroscopy, differential scanning calorimetry, and spectrophotometry. Open-circuit voltage (Voc) readings under incandescent illumination were obtained from the as-deposited and annealed films. Results from this characterization work are presented and discussed. Although the efficiency of nanodipole PV material structures, based on this material remains of no practical interest, our initial results indicate a possible path for the implementation of the nanodipole PV concept.

The decorative polychrome history of a remarkable depiction of the “Guanyin of the Southern Sea” dating to the 11th-12th centuries C.E. (Nelson-Atkins Museum of Art, Kansas City, #34-10) has been studied by integrating the results of Scanning Electron Microscopy with Elemental Analysis by X-ray Spectrometry, Raman Spectroscopy, Fourier Transform Infrared Spectroscopy and Polarized Light Microscopy. This 2.4m by 1.65m sculpture, carved almost entirely from a single Populus tree, has been attributed to Northern China and offers important points of comparison to previously studied works in the Victoria and Albert Museum and Rijksmuseum, with which it differs in certain important respects. Evidence for the original polychrome color scheme and those of at least three successive historical redecorations (two of which have been assigned ages by radiocarbon dating of paper interlayers) was found throughout the figure. By integrating the different forms of information obtainable from the methods cited above, it was possible to more fully describe complex pigment mixtures used to render different parts of the draperies. Both fracture sections and prepared cross sections serve different functions in revealing aspects of the paint preparation and its subsequent alteration. The differentiation of polymorphs of copper trihydroxychloride, made possible by Raman spectroscopy, allowed us to identify manmade botallackite with distinctive particle morphology as an important pigment of the intermediate period decorations, while elemental analysis of tin oxide traces showed that manmade atacamite used in other colors was derived from corroded bronze. Elemental analysis allowed distinctions to be made in the shade of gold leaf applied in different periods from cross sections without divesting the sculpture of later paint applications. The cross sections also provided evidence for the existence of flat gold line-work in areas subsequently redecorated with raised gilt brocades. Several combinations of the organic pigment indigo and inorganic paint constituents such as lead white, azurite, malachite and quartz reveal the means of adjusting shade and optical effects in closely-related paint applications. The results obtained by employing complementary techniques of analysis have served to greatly expand our understanding of the original use of polychrome decoration in the late Liao or Jin periods and its subsequent evolution, while alerting us to important Chinese innovations in the manufacure of pigments.

This paper reports a plasma-assisted, rapid, ambient-pressure, low-temperature one-step process for depositing conformal, non-porous nanocrystalline ZnO thin film on various substrates ranging from Si (100), fused quartz, glass, muscovite, c- and a-plane sapphire (Al2O3), to the common polymer polyimide (KaptonTM). The as-synthesized polycrystalline films range in thickness from 20nm to 200nm, deposited at a growth rate ranging from 2 nm/min to 50 nm/min. The lowest deposition temperature achieved with this method is 180°C and progress is being made in further lowering this temperature. The as-deposited films are highly oriented in the caxis, with (002) being the dominant planes.

Organosilicate glasses (OSG), also known as SiCOH or carbon-doped oxide are used as low-k inter-metal dielectrics for integrated circuits. The material must fulfill two conflicting requirements: It has to have low density to reduce the dielectric constant and be mechanically stable enough to withstand mechanical stress during subsequent production steps. Experimental advances in improving their mechanical and electrical properties have not yet been theoretically examined at the ab initio level, due to the relatively large model sizes necessary for amorphous materials. We employ the density-functional based tight-binding (DFTB) method to achieve an accurate description of OSG properties at different compositions. We analyze the influence of composition and topological defects on the density and bulk modulus of non-porous OSG. We find that the dependence of density and stiffness on chemical composition is of different nature. This difference is traced to a transition between different mechanisms of elastic deformation in silica glass and in silicon hydrocarbide, which is also the reason for different sensitivity to topological defects in the two materials.