Synthesis and characterization of high molecular weight polyaniline for organic electronic applications

High molecular weight polyaniline (PANI) was synthesized by a combined procedure incorporating various synthesis methods. Temperature and open circuit potential of the reaction mixture were collected to monitor the reaction progress. The polymer is characterized by various techniques including gel permeation chromatography, dynamic light scattering, infrared spectroscopy, solid-state nuclear magnetic resonance, and differential scanning calorimetry for elucidating the molecular architecture obtained by this method. As-synthesized PANI was found to possess high molecular weight, reduced branching, reduced cross-linking, and to predominantly consist of linear polymer chains. This polymer was also found to be more stable in solution form. JV characteristics of as-synthesized PANI films indicate a high current density which is due to increased free pathways and less traps for the charge transport to occur in PANI films. POLYM. ENG. SCI., 2012. (C) 2012 Society of Plastics Engineers

Influence of GaN underlayer thickness on structural, electrical and optical properties of InN films grown by PAMBE

We present an extensive study on the structural, electrical and optical properties of InN thin films grown on c-Al2O3, GaN(130 nm)/Al2O3, GaN(200 nm)/Al2O3 and GaN(4 mu m)/Al2O3 by using plasma-assisted molecular beam epitaxy. The high resolution X-ray diffraction study reveals better crystalline quality for the film grown on GaN(4 mu m)/Al2O3 as compared to others. The electronic and optical properties seem to be greatly influenced by the structural quality of the films, as can be evidenced from Hall measurement and optical absorption spectroscopy. Kane's k.p model was used to describe the dependence of optical absorption edge of InN films on carrier concentration by considering the non-parabolic dispersion relation for carrier in the conduction band. Room temperature Raman spectra for the InN films grown on GaN show the signature of residual tensile stress in contrast to the compressive stress observed for the films grown directly on c-Al2O3. (C) 2012 Elsevier B.V. All rights reserved.

Influence of annealing temperature on Raman and photoluminescence spectra of electron beam evaporated TiO2 thin films

Titanium dioxide (TiO2) thin films were deposited on fused quartz substrates by electron beam evaporation method at room temperature. The films were annealed at different temperatures in ambient air. The surface morphology/roughness at different annealing temperatures were analyzed by atomic force microscopy (AFM). The crystallinity of the film has improved with the increase of annealing temperature. The effect of annealing temperature on optical, photoluminescence and Raman spectra of TiO2 films were investigated. The refractive index of TiO2 films were studied by envelope method and reflectance spectra and it is observed that the refractive index of the films was high. The photoluminescence intensity corresponding to green emission was enhanced with increase of annealing temperature. The peaks in Raman spectra depicts that the TiO2 film is of anatase phase after annealing at 300 degrees C and higher. The films show high refractive index, good optical quality and photoluminescence characteristics suggest that possible usage in opto-electronic and optical coating applications. (C) 2012 Elsevier B.V. All rights reserved.

Energy-efficient synthesis of ferrite powders and films

In recent years, there has been significant effort in the synthesis of nanocrystalline spinel ferrites due to their unique properties. Among them, zinc ferrite has been widely investigated for countless applications. As traditional ferrite synthesis methods are energy- and time-intensive, there is need for a resource-effective process that can prepare ferrites quickly and efficiently without compromising material quality. We report on a novel microwave-assisted soft-chemical synthesis technique in the liquid medium for synthesis of ZnFe2O4 powder below 100 °C, within 5 min. The use of β-diketonate precursors, featuring direct metal-to-oxygen bonds in their molecular structure, not only reduces process temperature and duration sharply, but also leads to water-soluble and non-toxic by-products. As synthesized powder is annealed at 300 °C for 2 hrs in a conventional anneal (CA) schedule. An alternative procedure, a 2-min rapid anneal at 300 °C (RA) is shown to be sufficient to crystallize the ferrite particles, which show a saturation magnetization (MS) of 38 emu/g, compared with 39 emu/g for a 2-hr CA. This signifies that our process is efficient enough to reduce energy consumption by ∼85% just by altering the anneal scheme. Recognizing the criticality of anneal process to the energy budget, a more energy-efficient variation of the reaction process was developed, which obviates the need for post-synthesis annealing altogether. It is shown that the process also can be employed to deposit crystalline thin films of ferrites.

Impact of substrate nitridation on the photoluminescence and photovoltaic characteristics of GaN grown on p-Si (100) by molecular beam epitaxy

This report focuses on the structural and optical properties of the GaN films grown on p-Si (100) substrates along with photovoltaic characteristics of GaN/p-Si heterojunctions fabricated with substrate nitridation and in absence of substrate nitridation. The high resolution X-ray diffraction (HRXRD), atomic force microscopy (AFM), Raman and photoluminescence (PL) spectroscopic studies reveal that the significant enhancement in the structural as well as in the optical properties of GaN epifilms grown with silicon nitride buffer layer when compared with the sample grown without silicon nitride buffer layer. The low temperature PL shows a free excitonic (FX) emission peak at 3.51 eV at the temperature of 5 K with a very narrow line width of 35 meV. Temperature dependent PL spectra follow the Varshni equation well and peak energy blue shifts by similar to 63 meV from 300 to 5 K. Raman data confirms the strain free nature and reasonably good crystallinity of the films. The GaN/p-Si heterojunctions fabricated without substrate nitridation show a superior photovoltaic performance compared to the devices fabricated in presence of substrate nitridation. The discussions have been carried out on the junction properties. Such single junction devices exhibit a promising fill factor and conversion efficiency of 23.36 and 0.12 %, respectively, under concentrated AM1.5 illumination.

Deformation-induced grain growth and twinning in nanocrystalline palladium thin films

The microstructure and mechanical properties of nanocrystalline Pd films prepared by magnetron sputtering have been investigated as a function of strain. The films were deposited onto polyimide substrates and tested in tensile mode. In order to follow the deformation processes in the material, several samples were strained to defined straining states, up to a maximum engineering strain of 10%, and prepared for post-mortem analysis. The nanocrystalline structure was investigated by quantitative automated crystal orientation mapping (ACOM) in a transmission electron microscope (TEM), identifying grain growth and twinning/detwinning resulting from dislocation activity as two of the mechanisms contributing to the macroscopic deformation. Depending on the initial twin density, the samples behaved differently. For low initial twin densities, an increasing twin density was found during straining. On the other hand, starting from a higher twin density, the twins were depleted with increasing strain. The findings from ACOM-TEM were confirmed by results from molecular dynamics (MD) simulations and from conventional and in-situ synchrotron X-ray diffraction (CXRD, SXRD) experiments.

Performance metrics in a hybrid MPI-OpenMP based molecular dynamics simulation with short-range interactions

We discuss the computational bottlenecks in molecular dynamics (MD) and describe the challenges in parallelizing the computation-intensive tasks. We present a hybrid algorithm using MPI (Message Passing Interface) with OpenMP threads for parallelizing a generalized MD computation scheme for systems with short range interatomic interactions. The algorithm is discussed in the context of nano-indentation of Chromium films with carbon indenters using the Embedded Atom Method potential for Cr-Cr interaction and the Morse potential for Cr-C interactions. We study the performance of our algorithm for a range of MPI-thread combinations and find the performance to depend strongly on the computational task and load sharing in the multi-core processor. The algorithm scaled poorly with MPI and our hybrid schemes were observed to outperform the pure message passing scheme, despite utilizing the same number of processors or cores in the cluster. Speed-up achieved by our algorithm compared favorably with that achieved by standard MD packages. (C) 2013 Elsevier Inc. All rights reserved.

Ontology analysis of global gene expression differences of human bone marrow stromal cells cultured on 3D scaffolds or 2D films

Differences in gene expression of human bone marrow stromal cells (hBMSCs) during culture in three-dimensional (3D) nanofiber scaffolds or on two-dimensional (2D) films were investigated via pathway analysis of microarray mRNA expression profiles. Previous work has shown that hBMSC culture in nanofiber scaffolds can induce osteogenic differentiation in the absence of osteogenic supplements (OS). Analysis using ontology databases revealed that nanofibers and OS regulated similar pathways and that both were enriched for TGF-beta and cell-adhesion/ECM-receptor pathways. The most notable difference between the two was that nanofibers had stronger enrichment for cell-adhesion/ECM-receptor pathways. Comparison of nanofibers scaffolds with flat films yielded stronger differences in gene expression than comparison of nanofibers made from different polymers, suggesting that substrate structure had stronger effects on cell function than substrate polymer composition. These results demonstrate that physical (nanofibers) and biochemical (OS) signals regulate similar ontological pathways, suggesting that these cues use similar molecular mechanisms to control hBMSC differentiation. Published by Elsevier Ltd.

Layer-by-Layer Assembled Thin Films and Microcapsules of Nanocrystalline Cellulose for Hydrophobic Drug Delivery

A layer-by-layer (LbL) approach has been employed for the fabrication of multilayer thin films and microcapsules having nanofibrous morphology using nanocrystalline cellulose (NCC) as one of the components of the assembly. The applicability of these nanoassemblies as drug delivery carriers has been explored by the loading of an anticancer drug, doxorubicin hydrochloride, and a water-insoluble drug, curcumin. Doxorubicin hydrochloride, having a good water solubility, is postloaded in the assembly. In the case of curcumin, which is very hydrophobic and has limited solubility in water, a stable dispersion is prepared via noncovalent interaction with NCC prior to incorporation in the LbL assembly. The interaction of various other lipophilic drugs with NCC was analyzed theoretically by molecular docking in consideration of NCC as a general carrier for hydrophobic drugs.

Effects of growth temperature on nonpolar a-plane InN grown by molecular beam epitaxy

Nonpolar a-plane InN films were grown on r-plane sapphire substrate by plasma assisted molecular beam epitaxy with GaN underlayer. Effect of growth temperature on structural, morphological, and optical properties has been studied. The growth of nonpolar a-plane (1 1 -2 0) orientation was confirmed by high resolution X-ray diffraction study. The film grown at 500 degrees C shows better crystallinity with the rocking curve FWHM 0.67 degrees and 0.85 degrees along 0 0 0 1] and 1 - 1 0 0] directions, respectively. Scanning electron micrograph shows formation of Indium droplets at higher growth temperature. Room temperature absorption spectra show growth temperature dependent band gap variation from 0.74-0.81 eV, consistent with the expected Burstein-Moss effect. The rectifying behaviour of the I-V curve indicates the existence of Schottky barrier at the InN and GaN interface. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Amorphous W-S-N thin films: The atomic structure behind ultra-low friction

Amorphous W-S-N in the form of thin films has been identified experimentally as an ultra-low friction material, enabling easy sliding by the formation of a WS2 tribofilm. However, the atomic-level structure and bonding arrangements in amorphous W-S-N, which give such optimum conditions for WS2 formation and ultra-low friction, are not known. In this study, amorphous thin films with up to 37 at.% N are deposited, and experimental as well as state-of-the-art ab initio techniques are employed to reveal the complex structure of W-S-N at the atomic level. Excellent agreement between experimental and calculated coordination numbers and bond distances is demonstrated. Furthermore, the simulated structures are found to contain N bonded in molecular form, i.e. N-2, which is experimentally confirmed by near edge X-ray absorption fine structure and X-ray photoelectron spectroscopy analysis. Such N-2 units are located in cages in the material, where they are coordinated mainly by S atoms. Thus this ultra-low friction material is shown to be a complex amorphous network of W, S and N atoms, with easy access to W and S for continuous formation of WS2 in the contact region, and with the possibility of swift removal of excess nitrogen present as N-2 molecules. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Effect of substrates and surfactants over the evolution of crystallographic texture of nanostructured ZnO thin films deposited through microwave irradiation

In spite of intense research on ZnO over the past decade, the detailed investigation about the crystallographic texture of as obtained ZnO thin films/coatings, and its deviation with growth surface is scarce. We report a systematic study about the orientation distribution of nanostructured ZnO thin films fabricated by microwave irradiation with the variation of substrates and surfactants. The nanostructured films comprising of ZnO nanorods are grown on semiconductor substrates such as Si(100), Ge(100)], conducting substrates (ITO-coated glass, Cr coated Si), and polymer coated Si (PMMA/Si) to examine the respective development of crystallographic texture. The ZnO deposited on semiconductor substrates yieldsmixed texture, whereas c-axis oriented ZnO nanostructured films are obtained by conducting substrate, and PMMA coated Si substrates. Among all the surfactants, nanostructured film produced by using the lower molecular weight of polymeric surfactants (polyvinylpyrrolidone) shows a stronger (0002) texture, and that can be tuned to (10 - 10) by increasing the molecular weight of the surfactant. The strongest basal pole is achieved for the ZnO deposited on PMMA coated Si as substrate, and cetyl-trimethyl ammonium bromide as cationic surfactant. The texture analysis is carried out by X-ray pole figure analysis using the Schultz reflection method. (C) 2015 Elsevier B.V. All rights reserved.

Enhanced UV detection by non-polar epitaxial GaN films

Nonpolar a-GaN (11-20) epilayers were grown on r-plane (1-102) sapphire substrates using plasma assisted molecular beam epitaxy. High resolution x-ray diffractometer confirmed the orientation of the grown film. Effect of the Ga/N ratio on the morphology and strain of a-GaN epilayers was compared and the best condition was obtained for the nitrogen flow of 1 sccm. Atomic force microscopy was used to analyze the surface morphology while the strain in the film was quantitatively measured using Raman spectroscopy and qualitatively analyzed by reciprocal space mapping technique. UV photo response of a-GaN film was measured after fabricating a metal-semiconductor-metal structure over the film with gold metal. The external quantum efficiency of the photodetectors fabricated in the (0002) polar and (11-20) nonpolar growth directions were compared in terms of responsivity and nonpolar GaN showed the best sensitivity at the cost of comparatively slow response time. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

On the critical thickness for non-localized to localized plastic flow transition in metallic glasses: A molecular dynamics study

Molecular dynamics simulations were employed to investigate the specimen thickness-dependent tensile behavior of a series of Cu(x)Z(100-x) (x = 20, 40, 50, 64 and 80 at%) metallic glass (MG) films, with a particular focus on the critical thickness, tc, below which non-localized plastic flow takes place. The simulation results reveal that while the transition occurs in all the alloys examined, t(c) is sensitive to the composition. We rationalize t(c) by postulating that the strain energy stored in the sample at the onset of plastic deformation has to be sufficient for the formation of shear bands. The composition-dependence of t(c) was found to correlate with the average activation energy of the atomic level plastic deformation events. (C) 2015 Elsevier Ltd. All rights reserved.

Size-Dependent Elastic Properties Of Ni Nanofilms By Molecular Dynamics Simulation

Size-dependent elastic properties of Ni nanofilms are investigated by molecular dynamics ( MD) simulations with embedded atom method (EAM). The surface effects are considered by calculating the surface relaxation, surface energy, and surface stress. The Young's modulus and yield stress are obtained as functions of thickness and crystallographic orientation. It is shown that the surface relaxation has important effects on the the elastic properties at nanoscale. When the surface relaxation is outward, the Young's modulus decreases with the film thickness decreasing, and vice versa. The results also show that the yield stresses of the films increase with the films becoming thinner. With the thickness of the nanofilms decreasing, the surface effects on the elastic properties become dominant.