Related papers: Modelling of epitaxial graphene functionalization
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective…
An ever present challenge for Li-ion batteries is the formation of metallic dendrites on cycling that dramatically reduces cycle life and leads to the untimely failure of the cell. In this work we investigate the modes of Li-cluster…
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…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
Three types of first generation epitaxial graphene field effect transistors (FET) are presented and their relative merits are discussed. Graphene is epitaxially grown on both the carbon and silicon faces of hexagonal silicon carbide and…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
While numerous methods have been proposed to produce semiconducting graphene, a significant bandgap has never been demonstrated. The reason is that, regardless of the theoretical gap formation mechanism, disorder at the sub-nanometer scale…
In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…
This article reviews progress in the theoretical modelling of the electronic structure of rotationally faulted multilayer graphenes. In these systems the crystallographic axes of neighboring layers are misaligned so that the layer stacking…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
The issue of whether local magnetic moments can be formed by introducing adatoms into graphene is of intense research interest because it opens the window to fundamental studies of magnetism in graphene, as well as of its potential…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large DFT dataset quickly and precisely predicts experimentally observed…
In this work, we have studied the chemical and magnetic interactions of Fe_n; n <= 6, clusters with a divacancy site in a graphene sheet by ab-initio density functional calculations. Our results show significant chemical interactions…
The electronic properties of graphene on top of ferroelectric HfO$_2$ substrates in orthorhombic phase with space group Pca2$_1$ are investigated using density functional theory calculations. The space group Pca2$_1$ was recently identified…
Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic…