Related papers: Modelling of epitaxial graphene functionalization
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
We report on spatial measurements of the superconducting proximity effect in epitaxial graphene induced by a graphene-superconductor interface. Superconducting aluminum films were grown on epitaxial multilayer graphene on SiC. The aluminum…
Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force field potential…
The electronic behavior in graphene under arbitrary uniaxial deformations, such as foldings or flexural fields is studied by including in the Dirac equation pseudoelectromagnetic fields. General foldings are thus studied by showing that…
The saw-tooth scaling investigations of work functions (WF) in hydrogenated graphene are theoretically performed by density functional theory. The positions of hydrogen atoms and the H/C ratios affect WF. With the comparison of different…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
Tuning interactions between Dirac states in graphene has attracted enormous interest because it can modify the electronic spectrum of the two-dimensional material, enhance electron correlations, and give rise to novel condensed-matter…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
Interest in the use of graphene in electronic devices has motivated an explosion in the study of this remarkable material. The simple, linear Dirac cone band structure offers a unique possibility to investigate its finer details by…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene is to be implemented in electronic devices on…
We investigate the electronic structure and lattice stability of pristine and functionalized (with either hydrogen or oxygen) $\alpha$-graphyne systems. We identify lattice instabilities due to soft-phonon modes, and describe two mechanisms…
We report that the {\pi}-electrons of graphene can be spin-polarized to create a phase with a significant spin-orbit gap at the Dirac point (DP) using a graphene-interfaced topological insulator hybrid material. We have grown epitaxial…
The industrial realization of graphene has so far been limited by challenges related to the quality, reproducibility, and high process temperatures required to manufacture graphene on suitable substrates. We demonstrate that epitaxial…
Interactions of magnetic elements with graphene may lead to various electronic states that have potential applications. We report an in-situ experiment in which the quantum transport properties of graphene are measured with increasing…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of…
The application of graphene in electronic devices requires large scale epitaxial growth. The presence of the substrate, however, usually reduces the charge carrier mobility considerably. We show that it is possible to decouple the partially…
We propose an analytical model for the remote bonding potential of the substrate that permeates through graphene during remote epitaxy. Our model, based on a Morse interatomic potential, includes the attenuation due to the increased…
The potential of graphene to impact the development of the next generation of electronics has renewed interest in its growth and structure. The graphitization of hexagonal SiC surfaces provides a viable alternative for the synthesis of…