Related papers: Novel First-Principles Insights into Graphene Fluo…
Within the framework of stochastic reactive molecular dynamics simulations we develop a statistical method for generating fluorinated graphene structures with desirable fluorine distribution. Electronic transport properties of fluorinated…
Graphene epoxide, with oxygen atoms lining up on pristine graphene sheets, is investigated theoretically in this Letter. Two distinct phases: metastable clamped and unzipped structures are unveiled in consistence with experiments. In the…
We report total-energy calculations based on the density-functional theory that clarify microscopic mechanisms of initial stage of graphene formation on the SiC(0001) surface. We explore favorable reactions for desorption of either Si or C…
The elecrooptical response of graphene due to heating and drift of carriers is studied theoretically. Real and imaginary parts of the dynamic conductivity tensor are calculated for the case of effective momentum relaxation, when anisotropic…
Graphene stands as a promising material with vast potential across energy storage, electronics, etc. Here, we present a novel mechanical approach utilizing ultrasonic high-energy intercalation exfoliation to extract monolayer graphene from…
While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…
Few-layer graphene (FLG) is grown on copper and nickel substrates at high rates using a novel flame synthesis method in open-atmosphere environments. Transmittance and resistance properties of the transferred films are similar to those…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
Single-molecule sensing is at the core of modern biophysics and nanoscale science, from revolutionizing healthcare through rapid, low-cost sequencing to understanding various physical, chemical, and biological processes at their most basic…
The combination of the surface science techniques (STM, XPS, ARPES) and density-functional theory calculations was used to study the decoupling of graphene from Ni(111) by oxygen intercalation. The formation of the antiferromagnetic (AFM)…
Organic functionalization of graphene is successfully performed via 1,3-dipolar cycloaddition of azomethine ylide in the liquid phase. The comparison between 1-methyl-2-pyrrolidinone and N,N-dimethylformamide as dispersant solvents, and…
Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…
Results of first principles modelling of interactions graphene and graphite with iron impurities predict the colossal difference between these two carbon allotropes. Insertion of the iron atoms between the planes of graphite is much more…
We report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
The speed of silicon-based transistors has reached an impasse in the recent decade, primarily due to scaling techniques and the short-channel effect. Conversely, graphene (a revolutionary new material possessing an atomic thickness) has…
The maturity of the chemical vapor deposition graphene-based device processing has increased from chip level demonstrations to wafer-scale fabrication in the past few years. Due to this wafer-scale, electrical characterization and analysis…
Graphene and graphene-based materials exhibit exceptional optical and electrical properties with great promise for novel applications in light detection. However, several challenges prevent the full exploitation of these properties in…
In cold astrophysical environments, some molecules are observed in the gas phase whereas they should have been depleted, frozen on dust grains. In order to solve this problem, astrochemists have proposed that a fraction of molecules…
Fabrication of graphene structures has triggered vast research efforts focused on the properties of two-dimensional systems with massless Dirac fermions. Nevertheless, further progress in exploring this quantum electrodynamics system in…