Numerical analysis of shape transition in graphene nanoribbons

Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to pre-existing edge stress. Using molecular dynamics (MD) simulations, we investigate the free-edge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with hydrogen and reconstructed armchair. The results show that initial edge stress and energy are dependent on the edge configurations. It is confirmed that pre-strain on the free edges is a possible way to limit the random shape transition of GNRs. In addition, the influence of surface attachment on the shape transition is also investigated in this work. It is found that surface attachment can lead to periodic ripples in GNRs, dependent on the initial edge configurations.

A nanometre-scale non-periodic structural variation in high temperature superconducting ceramics and the implications for properties

Non-periodic structural variation has been found in the high Tc cuprates, YBa2Cu3O7-x and Hg0.67Pb0.33Ba2Ca2Cu 3O8+δ, by image analysis of high resolution transmission electron microscope (HRTEM) images. We use two methods for analysis of the HRTEM images. The first method is a means for measuring the bending of lattice fringes at twin planes. The second method is a low-pass filter technique which enhances information contained by diffuse-scattered electrons and reveals what appears to be an interference effect between domains of differing lattice parameter in the top and bottom of the thin foil. We believe that these methods of image analysis could be usefully applied to the many thousands of HRTEM images that have been collected by other workers in the high temperature superconductor field. This work provides direct structural evidence for phase separation in high Tc cuprates, and gives support to recent stripes models that have been proposed to explain various angle resolved photoelectron spectroscopy and nuclear magnetic resonance data. We believe that the structural variation is a response to an opening of an electronic solubility gap where holes are not uniformly distributed in the material but are confined to metallic stripes. Optimum doping may occur as a consequence of the diffuse boundaries between stripes which arise from spinodal decomposition. Theoretical ideas about the high Tc cuprates which treat the cuprates as homogeneous may need to be modified in order to take account of this type of structural variation.

Effect of Imidazolium-based Ionic Liquids on the nanoscale morphology of CuTCNQ (TCNQ= 7, 7, 8, 8-tetracyanoquinodimethane) metal-organic semiconductors

We demonstrate for the first time the ionic-liquid-mediated synthesis of nanostructured CuTCNQ by the simple immersion of copper in a solution of TCNQ where the viscosity of the medium significantly impacts the corrosion–crystallization process and the final morphology of the material.

Energy efficiency in nanoscale synthesis using nanosecond plasmas

We report a nanoscale synthesis technique using nanosecond-duration plasma discharges. Voltage pulses 12.5 kV in amplitude and 40 ns in duration were applied repetitively at 30 kHz across molybdenum electrodes in open ambient air, generating a nanosecond spark discharge that synthesized well-defined MoO 3 nanoscale architectures (i.e. flakes, dots, walls, porous networks) upon polyamide and copper substrates. No nitrides were formed. The energy cost was as low as 75 eV per atom incorporated into a nanostructure, suggesting a dramatic reduction compared to other techniques using atmospheric pressure plasmas. These findings show that highly efficient synthesis at atmospheric pressure without catalysts or external substrate heating can be achieved in a simple fashion using nanosecond discharges.

Nanoscale plasma chemistry enables fast, size-selective nanotube nucleation

The possibility of fast, narrow-size/chirality nucleation of thin single-walled carbon nanotubes (SWCNTs) at low, device-tolerant process temperatures in a plasma-enhanced chemical vapor deposition (CVD) is demonstrated using multiphase, multiscale numerical experiments. These effects are due to the unique nanoscale reactive plasma chemistry (NRPC) on the surfaces and within Au catalyst nanoparticles. The computed three-dimensional process parameter maps link the nanotube incubation times and the relative differences between the incubation times of SWCNTs of different sizes/chiralities to the main plasma- and precursor gas-specific parameters and explain recent experimental observations. It is shown that the unique NRPC leads not only to much faster nucleation of thin nanotubes at much lower process temperatures, but also to better selectivity between the incubation times of SWCNTs with different sizes and chiralities, compared to thermal CVD. These results are used to propose a time-programmed kinetic approach based on fast-responding plasmas which control the size-selective, narrow-chirality nucleation and growth of thin SWCNTs. This approach is generic and can be used for other nanostructure and materials systems.

Nanoscale control of energy and matter in plasma–surface interactions : toward energy- and matter-efficient nanotech

The approach to control the elementary processes of plasma–surface interactions to direct the fluxes of energy and matter at nano- and subnanometer scales is introduced. This ability is related to the solution of the grand challenge of directing energy and matter at nanoscales and is critical for the renewable energy and energy-efficient technologies for a sustainable future development. The examples of deterministic synthesis of self-organized arrays of metastable nanostructures in the size range beyond the reach of the present-day nanofabrication are considered to illustrate this possibility. By using precisely controlled and kinetically fast nanoscale transfer of energy and matter under nonequilibrium conditions and harnessing numerous plasma-specific controls of species creation, delivery to the surface,nucleation, and large-scale self-organization of nuclei and nanostructures, the arrays of metastable nanostructures can be created, arranged, stabilized, and further processed to meet the specific requirements of the envisaged applications.

Nanoscale transfer of energy and matter in plasma–surface interactions

The main issues related to control of energy and matter in hierarchical low-temperature plasma-solid systems used in nanoscale synthesis and processing are critically examined. A conceptual approach to identify the most effective carriers and transport mechanisms of energy and matter at the nano- and subnanometer scales in plasma-aided nanofabrication is proposed. This approach is highly relevant to the envisaged energy- and matter-efficient plasma-based production of the next-generation advanced nanomaterials for applications in the energy, environment, food, water, health, and security technologies critically needed for a sustainable future.

Nanosphere monolayer-templated, ion-assisted nanofeature etching in dielectric materials : a numerical simulation of nanoscale ion flux topography

The results of numerical simulations of nanometer precision distributions of microscopic ion fluxes in ion-assisted etching of nanoscale features on the surfaces of dielectric materials using a self-assembled monolayer of spherical nanoparticles as a mask are presented. It is shown that the ion fluxes to the substrate and nanosphere surfaces can be effectively controlled by the plasma parameters and the external bias applied to the substrate. By proper adjustment of these parameters, the ion flux can be focused onto the areas uncovered by the nanospheres. Under certain conditions, the ion flux distributions feature sophisticated hexagonal patterns, which may lead to very different nanofeature etching profiles. The results presented are generic and suggest viable ways to overcome some of the limitations of the existing plasma-assisted nanolithography.

Nanoscale surface and interface engineering : why plasma-aided?

This contribution provides arguments why and in which cases low-temperature plasmas should be used for nanoscale surface and interface engineering and discusses several advantages offered by plasma-based processes and tools compared to neutral gas fabrication routes. Relevant processes involve nanotexturing (etching, sputtering, nanostructuring, pre-patterning, etc.) and composition/structure control at nanoscales (phases, layering, elemental presence, doping, functionalization, etc.) and complex combinations thereof. A case study in p-Si/n-Si solar cell junction exemplifies a successful use of inductively coupled plasma-assisted RF magnetron sputtering for nanoscale fabrication of a bi-layered stack of unconventionally doped highly-crystalline silicon nanofilms with engineered high-quality interfaces.

Nanoscale phase domain structure and associated device performance of organic solar cells based on a diketopyrrolopyrrole polymer

We investigate the blend morphology and performance of bulk heterojunction organic photovoltaic devices comprising the donor polymer, pDPP-TNT (poly{3,6-dithiophene-2-yl-2,5-di(2-octyldodecyl)-pyrrolo[3,4-c]pyrrole-1, 4-dione-alt-naphthalene}) and the fullerene acceptor, [70]PCBM ([6,6]-phenyl C71-butyric acid methyl ester). The blend morphology is heavily dependent upon the solvent system used in the fabrication of thin films. Thin films spin-coated from chloroform possess a cobblestone-like morphology, consisting of thick, round-shaped [70]PCBM-rich mounds separated by thin polymer-rich valleys. The size of the [70]PCBM domains is found to depend on the overall film thickness. Thin films spin-coated from a chloroform:dichlorobenzene mixed solvent system are smooth and consist of a network of pDPP-TNT nanofibers embedded in a [70]PCBM-rich matrix. Rinsing the films in hexane selectively removes [70]PCBM and allows for analysis of domain size and purity. It also provides a means for investigating exciton dissociation efficiency through relative photoluminescence yield measurements. Devices fabricated from chloroform solutions show much poorer performance than the devices fabricated from the mixed solvent system; this disparity in performance is seen to be more pronounced with increasing film thickness. The primary cause for the improved performance of devices fabricated from mixed solvents is attributed to the greater donor-acceptor interfacial area and resulting greater capacity for charge carrier generation.

Structure analysis on the nanoscale : closed WS2 nanoboxes through a cascade of topo- and epitactic processes

Closed WS2 nanoboxes were formed by topotactic sulfidization of a WO3/WO3 center dot 1/3H(2)O intergrowth precursor. Automated diffraction tomography was used to elucidate the growth mechanism of these unconventional hollow structures. By partial conversion and structural analysis of the products, each of them representing a snapshot of the reaction at a given point in time, the overall reaction can be broken down into a cascade of individual steps and each of them identified with a basic mechanism. During the initial step of sulfidization WO3 center dot 1/3H(2)O transforms into hexagonal WO3 whose surface allows for the epitaxial induction of WS2. The initially formed platelets of WS2 exhibit a preferred orientation with respect to the nanorod surface. In the final step individual layers of WS2 coalesce to form closed shells. In essence, a cascade of several topotactic reactions leads to epitactic induction and formation of closed rectangular hollow boxes made up from hexagonal layers.

Nanoscale texture on glass and titanium substrates by physical vapor deposition process

The aim of the paper is to give a feasibility study on the material deposition of Nanoscale textured morphology of titanium and titanium oxide layers on titanium and glass substrates. As a recent development in nanoscale deposition, Physical Vapor Deposition (PVD) based DC magnetron sputtering has been the choice for the deposition process. The nanoscale morphology and surface roughness of the samples have been characterized using Atomic Force Microscope (AFM). The surface roughnesses obtained from AFM have been compared using surface profiler. From the results we can say that the roughness values are dependent on the surface roughness of the substrate. The glass substrate was relatively smoother than the titanium plate and hence lower layer roughness was obtained. From AFM a unique nano-pattern of a boomerang shaped titanium oxide layer on glass substrate have been obtained. The boomerang shaped nano-scale pattern was found to be smaller when the layer was deposited at higher sputtering power. This indicated that the morphology of the deposited titanium oxide layer has been influenced by the sputtering power.

Excitation of bound plasmons along nanoscale stripe waveguides: A comparison of end and grating coupling techniques

In this paper we excite bound long range stripe plasmon modes with a highly focused laser beam. We demonstrate highly confined plasmons propagating along a 50 μm long silver stripe 750 nm wide and 30 nm thick. Two excitation techniques were studied: focusing the laser spot onto the waveguide end and focusing the laser spot onto a silver grating. By comparing the intensity of the out-coupling photons at the end of the stripe for both grating and end excitation we are able to show that gratings provide an increase of a factor of two in the output intensity and thus out-coupling of plasmons excited by this technique are easier to detect. Authors expect that the outcome of this paper will prove beneficial for the development of passive nano-optical devices based on stripe waveguides, by providing insight into the different excitation techniques available and the advantages of each technique.