Search results for "GRAPHENE"
showing 10 items of 496 documents
Structural, chemical and dynamical trends in graphene grain boundaries
2010
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.
Bending-Induced Delamination of van der Waals Solids
2013
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced delamination of multilayer sheets is investigated by molecular dynamics simulations, using graphene as an archetypal van der Waals solid. Simulations show that delamination of a graphene sheet occurs when its radius of curvature decreases roughly below $R_c=5.3\text{nm}\times (\text{number of layers})^{3/2}$ and that, as a rule, one-third of the layers get delaminated. These clear results are explained by a general and transparent model, a useful future referenc…
Patterning and tuning of electrical and optical properties of graphene by laser induced two-photon oxidation
2015
Graphene, being an ultrathin, durable, flexible, transparent material with superior conductivity and unusual optical properties, promises many novel applications in electronics, photonics and optoelectronics. For applications in electronics, patterning and modification of electrical properties is very desirable since pristine graphene has no band gap. Here we demonstrate a simple all-optical patterning method for graphene, based on laser induced two-photon oxidation. By tuning the intensity of irradiation and the number of pulses the level of oxidation can be controlled to high precision and, therefore, a band gap can be introduced and electrical and optical properties can be continuously t…
Computational studies of torsional properties of single-walled carbon nanotubes
2010
Current thesis presents computational studies of the torsional twist in single walled carbon nanotubes (SWCNTs). Since SWCNTs can be viewed as rolled up graphene sheets, our aim is to explain their torsion constants via shear mod- ulus of graphene in pristine, and single- and double vacancy cases. In addition, fundamental energy gap response to torsion is investigated. Calculations of defected structures is computationally expensive as it requires larger simula- tion cell with large number of atoms. To reduce the cost of computations we take the advantage of chiral symmetry of nanotubes instead of translational one, and faster performance of density-functional tight-binding method compared …
Flat-band superconductivity in periodically strained graphene: mean-field and Berezinskii–Kosterlitz–Thouless transition
2019
In the search of high-temperature superconductivity one option is to focus on increasing the density of electronic states. Here we study both the normal and $s$-wave superconducting state properties of periodically strained graphene, which exhibits approximate flat bands with a high density of states, with the flatness tunable by the strain profile. We generalize earlier results regarding a one-dimensional harmonic strain to arbitrary periodic strain fields, and further extend the results by calculating the superfluid weight and the Berezinskii-Kosterlitz-Thouless (BKT) transition temperature $T_\text{BKT}$ to determine the true transition point. By numerically solving the self-consistency …
Flat-band superconductivity in periodically strained graphene : mean-field and Berezinskii–Kosterlitz–Thouless transition
2020
In the search of high-temperature superconductivity one option is to focus on increasing the density of electronic states. Here we study both the normal and s-wave superconducting state properties of periodically strained graphene, which exhibits approximate flat bands with a high density of states, with the flatness tunable by the strain profile. We generalize earlier results regarding a one-dimensional harmonic strain to arbitrary periodic strain fields, and further extend the results by calculating the superfluid weight and the Berezinskii–Kosterlitz–Thouless (BKT) transition temperature T BKT to determine the true transition point. By numerically solving the self-consistency equation, w…
In-situ monitoring by Raman spectroscopy of the thermal doping of graphene and MoS2 in O-2-controlled atmosphere
2017
The effects of temperature and atmosphere (air and O2) on the doping of monolayers of graphene (Gr) on SiO2 and Si substrates, and on the doping of MoS2 multilayer flakes transferred on the same substrates have been investigated. The investigations were carried out by in situ micro-Raman spectroscopy during thermal treatments up to 430 °C, and by atomic force microscopy (AFM). The spectral positions of the G and 2D Raman bands of Gr undergo only minor changes during treatment, while their amplitude and full width at half maximum (FWHM) vary as a function of the temperature and the used atmosphere. The thermal treatments in oxygen atmosphere show, in addition to a thermal effect, an effect a…
Graphene p-Type Doping and Stability by Thermal Treatments in Molecular Oxygen Controlled Atmosphere
2015
Doping and stability of monolayer low defect content graphene transferred on a silicon dioxide substrate on silicon are investigated by micro-Raman spectroscopy and atomic force microscopy (AFM) during thermal treatments in oxygen and vacuum controlled atmosphere. The exposure to molecular oxygen induces graphene changes as evidenced by a blue-shift of the G and 2D Raman bands, together with the decrease of I2D/IG intensity ratio, which are consistent with a high p-type doping (∼1013 cm-2) of graphene. The successive thermal treatment in vacuum does not affect the induced doping showing this latter stability. By investigating the temperature range 140-350 °C and the process time evolution, …
Segregation of copper oxide on calcium copper titanate surface induced by Graphene Oxide for Water splitting applications
2020
Abstract Photoelectrochemical cells (PEC) are promising devices for hydrogen production via sunlight energy. One of the important challenges in this area is to design photoactive electrodes able to absorb visible light. A good photoelectrochemical behavior depends on the presence of surface active sites to photogenerate current at the lower possible potential for water splitting. Recent investigations in this field are focusing on perovskite materials such as CaCu3Ti4O12 (CCTO) as visible light active electrode due its outstanding structure in which CCTO encloses in its structure a visible light absorbance component (CuO). The presence CuO on the material surface is mainly responsible for t…
Functionalization of Graphene with Molecules and/or Nanoparticles for Advanced Applications
2019
Graphene is considered the material of the third millennium, due to its extraordinary electronic and mechanical properties, and due to the possibility to modulate its conductivity, flexibility, elasticity, transparency, and biocompatibility by bottom-up approach. The possibility to gather the proper- ties of graphene and graphene oxide with those of functional moieties or nanoparticles is herein reviewed. The synthetic approaches proposed, either covalent or noncovalent, are aimed to tune appropriately graphene’s properties for the realization of materials for advanced uses, such as bio- medical applications, sensors, catalysis, and energy devices. In particular, methods based on covalent l…