Currently, organic photovoltaics are not a viable renewable source of energy in comparison to silicon solar panels because of its low efficiencies, due to its disorganized morphology which leads to charge recombination and an overall loss of energy production. It was hypothesized that simultaneously organizing the morphology and increasing the area of the active sites for exciton dissociation would improve overall efficiency.

Our synthesized gold-graphene (AuRGO) was dispersed in sulfonated polystyrene (PSS) and added to the active layer. We also blended polymethylmethacrylate (PMMA) with graphene, which was then incorporated into the active layer. AFM imaging demonstrated that the polymers self-assembled into column structures. Additionally, the AuRGO showed an affinity for both P3HT and the PSS, migrating to the interfaces. Solar simulation results show that both polymer-graphene blends demonstrated enhanced current and efficiency.

The self-organization helped increase the efficiency of both samples, but the AuRGO/PSS had a greater efficiency improvement over the cG/PMMA by 170%. This increase is attributed to the fact that since the AuRGO migrated to the interfaces, the sheet acts as a bridge that improved the electron flow through a connection between the electron donating and accepting materials, improving exciton dissociation and charge transport, and therefore efficiency.

The electronic band structures of the hydrogenated graphene-like materials, graphane, silicane, and germanane, under tensile strains are calculated using first-principles calculation. The imposed tensile strain is in either the armchair or zigzag direction in the honeycomb lattice. It is found that the band gap of graphane gradually increases with the increase of the strain, whereas the band gaps of silicane and germanane decrease with the increase of the strain. There is little effect of the direction of the imposed strain on such strain dependences.

In this paper we report on a systematic study of Cu thin film dewetting by the monitoring of the intensity of the infra-red emission from the film surface during Rapid Thermal Chemical Vapor Deposition of graphene. The time evolution of Cu coverage highlights three typical stages of dewetting which strongly depend not only on the temperature and film thickness, but also on the pressure and composition of the gas in chamber. Consequently, we demonstrate that the Cu surface can be effectively activated in films at temperatures lower than in foils and the process can be fully controlled by adjusting those parameters, in order to reach the optimal conditions for graphene growth.

The key material behavior of graphene, a single layer of carbon lattice, is extremely sensitive to its dielectric environment. We demonstrate improvement in electronic performance of graphene nanowire interconnects with full encapsulation by lattice-matching, chemically inert, 2D layered insulator hexagonal boron nitride (h-BN). A novel layer-based transfer technique is developed to construct the h-BN/MLG/h-BN heterostructures. The encapsulated graphene wires are characterized and compared with that on SiO2 or h-BN substrate without top passivating h-BN layer. Significant improvements in maximum current-carrying density, breakdown threshold, and maximum power density in encapsulated graphene wires are observed. These critical improvements are achieved without compromising the carrier transport characteristics in graphene. Furthermore, graphene wires exhibit electrical behavior much less insensitive to ambient conditions, as compared with the non-passivated ones. Overall, h-BN/graphene/h-BN heterostructure presents a robust material platform towards the implementation of high-performance carbon-based interconnects.

Chemical Vapor Deposition of graphene on metallic substrates is one of the most attracting techniques for large area graphene production. The technique widely employed for transferring graphene to other substrates involves deposition of a polymer support with subsequent etching of the metal substrate. Here we report a safer transfer process, which requires a two-step PMMA deposition and bonding under pressure. Sheets of graphene before and after transfer have been both characterized by Raman spectroscopy, and show comparable quality, indicating that the proposed technique does not introduce additional defects in graphene.

In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic repetitions of graphene nanoribbons. We have carried out fully atomistic molecular dynamics simulations using a reactive force field (ReaxFF), as implemented in the LAMPPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. Our results showed that the GNW fracture patterns are strongly dependent on the nanoribbon topology and present an interesting behavior, since some narrow sheets have larger ultimate failure strain values. This can be explained by the fact that narrow nanoribbons have more angular freedom when compared to wider ones, which can create a more efficient way to accumulate and to dissipate strain/stress. We have also observed the formation of linear atomic chains (LACs) and some structural defect reconstructions during the material rupture. The reported graphene failure patterns, where zigzag/armchair edge terminated graphene structures are fractured along armchair/zigzag lines, were not observed in the GNW analyzed cases.

We observed resistive switching in highly crystalline layered insulator hexagonal boron nitride (h-BN) under electric field in a nano-device configuration. Two distinct resistive states were observed in the 2D material heterostack. Electrical characterization using capacitance-voltage approach further revealed the role of h-BN as the active switching element. The switching behavior could be attributed to substitutional doping of h-BN under electric field present in the active region, possibly resulting in the formation of multi-element complex in which electrical conductivity depends on the amount of substituted dopant in the boron nitride crystal lattice. Since switching is observed independent of the direction of electric field, it is unipolar in nature. The observed memristance phenomenon in layered insulator may be potentially used in the form of NVM, providing possible direction to implement information storage or reconfigurable logic applications.

Chemical modification of graphene web has attracted strong interest in engineering a band gap in graphene and in altering its magnetic and solubility properties. Electrochemical methods to functionalize graphene have emerged as attractive protocols to covalently modify graphene. Kolbe reaction, which involves the electrochemical oxidation of arylacetates (generation of α-naphthylmethyl radicals, in our present case), allows reversible grafting of radicals to graphene surface; the electro-erasing of the functional groups leads to graphene at its nearly pristine state. The surface coverage can be controlled from densely-packed (ideal as organic dielectrics) to sparsely functionalized surface (ideal for introducing reasonable band gap in graphene) with well-ordered structural patterning of the functional groups on EG surface by fine adjustment of electrochemical conditions. Such a control of the layer structure and packing of the functional groups over the graphene surface is an essential issue in the development of graphene chemistry.

Recently, it was proposed that graphene membranes could act as impermeable atomic structures to standard gases. For some other applications, a higher level of porosity is needed, and the so-called Porous Graphene (PG) and Biphenylene Carbon (BPC) membranes are good candidates to effectively work as selective sieves. In this work we have used classical molecular dynamics simulations to study the dynamics of membrane permeation of He and Ar atoms and possible selectivity effects. For the graphene membranes we did not observe any leakage through the membrane and/or membrane/substrate interface until a critical pressure limit, then a sudden membrane detachment occurs. PG and BPC membranes are not impermeable as graphene ones, but there are significant energy barriers to diffusion depending on the atom type. Our results show that this kind of porous membranes can be effectively used as selective sieves for pure and mixtures of gases.

The structures and electronic properties of graphene with defects consisting of one to six atomic vacancies are investigated using first-principles calculation. All of the geometrically possible initial structures of a movacancy or a multivacancy in graphene are equilibrated. The formation energies and electronic band structures for the equilibrated defective structures are calculated. It is suggested non-zero bandgaps may be induced in graphene by introducing some types of monovacancy or multivacancy although further checks regarding supercell size are necessary to ensure the present results.

Amyloid fibrils, which are linear proteins with widths of less than 10 nm and lengths of more than 1 μm, were used as an amorphous carbon template for graphene nanoribbons (GNRs) synthesized by solid-phase graphitization using liquid Ga as the catalyst. The crystal quality of the GNRs improved with increasing synthesis temperature. However, the shape of the GNRs synthesized at temperatures higher than 900 °C became broader, losing the original amyloid shape, whereas the GNRs synthesized at 900 °C seemed to maintain the original amyloid shape in the SEM observation. The conducting paths of GNRs synthesized at 900 °C were found to be slightly diffused outside the topography of the GNRs in the conductive atomic force microscopy map. In addition, some of the sapphire terrace edges of the substrate showed conductivity, which indicates that the growth mechanism of graphene on a sapphire substrate might be a step-flow growth mode.

Laser is used to produce graphene nanoribbons (GNRs) by unzipping carbon nanotubes (CNTs). It is found that laser can not only unzip CNTs, but also join GNRs through covalent reconnections. Because the CNTs are aligned in a freestanding CNT sheet, the laser irradiation process results in a freestanding GNR network. Experimental results show that the expected results can be achieved by controlling the delivery of laser beam energy to the sheet. Moreover, this process is a solid-state process and a scalable manufacturing process.

In studying large scale graphene structures it is necessary to consider the grain boundaries between the many single-crystal domains. The disruption of the crystallographic structure has consequences for both the electronic and transport properties. Although there has been much interest in this area in recent years, the size of system makes it difficult for ab initio methods to be applied to large structures and tight-binding models have provided some interesting results [1]. The semi-empirical Extended Hückel Theory (EHT) has advantage of being able to take account of charge reordering and to study very large systems. We have already applied this approach to study electrical transport across organic molecules and carbon nanoribbons. In this paper, we report on the results of EHT self-consistent calculations carried out to investigate the effect of grain boundaries on both the electronic structure and the electrical transport.

The Diels-Alder (DA) pericyclic chemistry is one of the most powerful reactions in synthetic chemistry. We have recently shown that the unique zero-band-gap electronic structure of graphene at the Dirac point facilitates the band-gap-dependent DA reaction of graphene, although graphene is the thermochemical reference for carbon. We have shown that in the DA reactions, graphene can function either as a diene or a dienophile (dual nature). Such DA functionalization of graphene when applied to graphene-FET devices allows balanced functionalization (creation of a pair of new sp3 centers or divacancies) at both A and B graphene sublattices, allowing the fabrication of high mobility DA-functionalized single-layer graphene devices (DA-SLG) with acceptable on/off ratio. The chemistry is thermally reversible via retro-DA chemistry, thus allowing reversible engineering of graphene devices.

Layered transition-metal dichalcogenides such as molybdenum disulfide are indirect band gap materials in their bulk form but become direct semiconductors when pared down to a single layer. This paper discusses the structural characteristics and properties of single and few-layer molybdenum disulfide. Specifically, we present aberration-corrected high-resolution transmission electron microscopy (HRTEM) investigations of the structural properties of this material. This information is augmented with data from Raman and photoluminescence spectroscopies on single and few-layer samples. High-resolution TEM images of few-layer and bulk molybdenum disulfide confirm a hexagonal structure for the material. Direct images, along with corresponding fast Fourier transforms, provide valuable information about the crystal structure and reciprocal space lattice of few-layer molybdenum disulfide. One can, for example, determine the in-plane lattice constants experimentally from analysis of the TEM images. Atomic force microscope topographic maps can yield the thickness of a monolayer of molybdenum disulfide; these maps can also be used to determine the thicknesses of multi-layered samples. Analysis of combined Raman and photoluminescence spectroscopy data are valuable in confirming the number of layers in molybdenum disulfide samples. Furthermore, the photoluminescence data can provide unique information on the nature of emission from monolayer molybdenum disulfide; it is characteristically different from that of few-layer samples. The spectral location of the monolayer peak emission agrees with what was obtained from theoretical calculations.

A porous composite formed of hollow graphene spheres with opens in them and amorphous carbon containing nitrogen and oxygenated groups has been fabricated by annealing the mixture of nanodiamond and polyacrylonitrile (PAN). Electrochemical tests on the electrode made of this material show that it may be a promising electrode material for supercapacitors. The relatively high capacitance is mainly attributed to the small inner electrical resistance, the huge specific surface area and the remaining nitrogen and oxygenated groups from the PAN.

Obstructing commercialization of Proton Exchange Membrane Fuel Cells (PEMFC) is the soaring cost of platinum and other catalysts used to increase membrane efficiency. The goal of this investigation is to find a relatively inexpensive catalyst for coating the membrane and enhancing the efficiency of the PEMFC. Graphene oxide was reduced using NaBH4 in the presence of metal salts, primarily KAuCl4 and K2PtCl4, to synthesize metal-nanoparticle/reduced graphene oxide (RGO). FTIR indicated the successful synthesis of RGO, while Transmission Electron Microscopy displayed the presence of nanoparticles on RGO sheets. Nafion® membranes were coated with metal-nanoparticle/RGO and tested in an experimental PEMFC alongside bare Nafion®, Gold (Au) nanoparticles, and RGO. The metal-nanoparticle/RGO composites enhanced the PEMFC compared to bare Nafion®. Au-RGO, the best catalyst composite, increased the efficiency up to 150% better than nanoparticles or RGO alone while using only 1% of the concentration of Au nanoparticles. Theoretical power output of the Au-RGO synergy could increase fuel cell efficiency up to 18 times more than the Au-nanoparticles themselves by altering concentrations of Au nanoparticles in Au-RGO. The Au nanoparticles changed the structure and catalytic ability of graphene in the Au-RGO, offering a promising future for PEM fuel cell technology.