Search results for "GRAPHENE"
showing 10 items of 496 documents
Growth of two-dimensional Au patches in graphene pores: A density-functional study
2017
Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature gold atoms diffuse readily on top of both graphene and two-dimensional gold with energy barriers less than $0.5$ eV. Furthermore, gold atoms move without barriers from the top of graphene to its edge and from the top of 2D gold to its edge. The energy barriers are absent even at the interface of 2D gold and graphene, so that the gold atoms move effortlessly across the interface. We hope our demonstration for the propensity of diffusing gold atoms to grow 2D gold patches in…
Reversible Photochemical Control of Doping Levels in Supported Graphene
2017
Controlling the type and density of charge carriers in graphene is vital for a wide range of applications of this material in electronics and optoelectronics. To date, chemical doping and electrostatic gating have served as the two most established means to manipulate the carrier density in graphene. Although highly effective, these two approaches require sophisticated graphene growth or complex device fabrication processes to achieve both the desired nature and the doping densities with generally limited dynamic tunability and spatial control. Here, we report a convenient and tunable optical approach to tune the steady-state carrier density and Fermi energy in graphene by photochemically c…
Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies
2019
Despite being considered completely rigid in most studies, graphene is really flexible leading to out-of-plane movements. In this work, the influence of such flexibility on the adsorption of methane and nitrogen on graphene is studied using molecular dynamics. Indeed, we have used intramolecular force fields for graphene with in-plane and out-of-plane components that allow for describing the movements and deformations of the graphene sheets and providing a more realistic description of the adsorbent. In addition, intermolecular force fields validated at the CCSD(T) level are used. We show that considering the movement of graphene in the adsorption study significantly improves the performanc…
Creating stable Floquet–Weyl semimetals by laser-driving of 3D Dirac materials
2017
Nature Communications 8, 13940 (2017). doi:10.1038/ncomms13940
Enhancing single-parameter quantum charge pumping in carbon-based devices
2011
We present a theoretical study of quantum charge pumping with a single ac gate applied to graphene nanoribbons and carbon nanotubes operating with low resistance contacts. By combining Floquet theory with Green's function formalism, we show that the pumped current can be tuned and enhanced by up to two orders of magnitude by an appropriate choice of device length, gate voltage intensity and driving frequency and amplitude. These results offer a promising alternative for enhancing the pumped currents in these carbon-based devices.
A Novel Graphene Oxide-Silica Nanohybrid, Highly Functionalized by Organic Fluorotails
2015
GO-based composites have attracted increasing attention due to their improved properties: in this context Silica-GO nanohybrids are currently used in many fields, ranging from biomedicine to optoelectronics. In recent years growing interest of the materials community has been posed on the functionalization of graphene materials with fluorine: Fluorinated graphene oxide has been proven to be the first carbon material for Magnetic Resonance Imaging without the addition of magnetic nanoparticles,1 moreover, has proven to absorb NIR-laser energy and efficiently transform it into heat, so that fluorinated graphene oxide has been suggested as a contrast agent for MRI, ultrasound and photoacoustic…
How does graphene enhance the photoelectric conversion efficiency of dye sensitized solar cells? An insight from a theoretical perspective
2019
The main goal of this work is to clearly answer the question from a theoretical perspective: how does graphene enhance the photoelectric conversion efficiency in the semiconducting layer of a dye sensitized solar cell? Several arrangements of the graphene layer between the dye molecule and the TiO2 (101) surface are carefully studied and discussed. The dynamic interfacial electron propagations are simulated with consideration of the underlying nuclear motion effect. Theoretical investigation shows that graphene can speed up the electron injection from the dye molecules to the semiconductor layer, only when the graphene sheet is bonded to the TiO2 surface via C–Ti bonds. The excited electron…
Edge-dependent selection rules in magic triangular graphene flakes
2008
The electronic shell and supershell structure of triangular graphene quantum dots has been studied using density functional and tight-binding methods. The density functional calculations demonstrate that the electronic structure close to the Fermi energy is correctly described with a simple tight-binding model, where only the ${p}_{z}$ orbitals perpendicular to the graphene layer are included. The results show that (i) both at the bottom and at the top of the ${p}_{z}$ band, a supershell structure similar to that of free electrons confined in a triangular cavity is seen, (ii) close to the Fermi level, the shell structure is that of free massless particles, (iii) triangles with armchair edge…
Probing Laser Plasma Dynamics Using High-Order Harmonics Generation in Carbon-Containing Nanomaterials
2021
We study high-order harmonics generation from plasmas generated from graphite, fullerenes, carbon nanotubes, carbon nanofibers, diamond nanoparticles, and graphene. Our approach utilizes a heating nanosecond laser pulse to produce plasmas that serve as the media for high harmonic generation from a subsequent driven femtosecond laser pulse. High harmonics are generated at different time delays following the plasma formation, which allows us to analyze the spreading of species with different masses. We analyze the harmonic yields from species of single carbon atom, 60 atoms (fullerene), 106 atoms (diamond nanoparticles), 109 atoms (CNTs and CNFs), and even much larger species of graphene shee…
Non-conventional methods and media for the activation and manipulation of carbon nanoforms
2013
Very often, chemical transformations require tedious and long procedures, which, sometimes, can be avoided using alternative methods and media. New protocols, enabling us to save time and solvents, allow us also to explore new reaction profiles. This Tutorial Review focuses on the physical and chemical behavior of carbon nanoforms, CNFs (fullerenes, nanotubes, nanohorns, graphene, etc.) when non-conventional methods and techniques, such as microwave irradiation, mechano-chemistry or highly ionizing radiations are employed. In addition, the reactivity of CNFs in non-conventional media such as water, fluorinated solvents, supercritical fluids, or ionic liquids is also discussed.