Related papers: Modelling of epitaxial graphene functionalization
To overcome the limitations of graphene due to lack of intrinsic band gap, it is generally functionalized with hydrogen or halogen atoms such as fluorine and chlorine. Generally, such functionalization yields a moderate- to high-band-gap…
Graphene's original promise to succeed silicon faltered due to pervasive edge disorder in lithographically patterned deposited graphene and the lack of a new electronics paradigm. Here we demonstrate that the annealed edges in…
Graphene nanoelectronics potential was limited by the lack of an intrinsic bandgap[1] and attempts to tailor a bandgap either by quantum confinement or by chemical functionalization failed to produce a semiconductor with a large enough band…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
We report results from two-dimensional Raman spectroscopy studies of large-area epitaxial graphene grown on SiC. Our work reveals unexpectedly large variation in Raman peak position across the sample resulting from inhomogeneity in the…
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…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
We propose a new class of generative diffusion models, called functional diffusion. In contrast to previous work, functional diffusion works on samples that are represented by functions with a continuous domain. Functional diffusion can be…
Establishing good electrical contacts to nanoscale devices is a major issue for modern technology and contacting 2D materials is no exception to the rule. One-dimensional edge-contacts to graphene were recently shown to outperform surface…
Epitaxial growth critically influences structural and electronic properties of organic semiconductors. Graphene serves as a prominent van der Waals template for molecular self-assembly; however, graphene on SiC is intrinsically…
Uniform single layer graphene was grown on single-crystal Ir films a few nanometers thick which were prepared by pulsed laser deposition on sapphire wafers. These graphene layers have a single crystallographic orientation and a very low…
Hydrogen adatoms and other species covalently bound to graphene act as resonant scattering centers affecting the electronic transport properties and inducing Anderson localization. We show that attractive interactions between adatoms on…
The creation of atomically thin layers of non-exfoliable materials remains a crucial challenge, requiring the development of innovative techniques. Here, confinement epitaxy is exploited to realize two-dimensional gallium via intercalation…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
Carbon atom vacancies in graphene give rise to a local magnetic moment of $\sigma+\pi$ origin, whose magnitude is yet uncertain and debated. Partial quenching of $\pi$ magnetism has been ubiquitously reported in periodic $first-principles$…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…
We present a minimal but crucial microscopic theory for epitaxial graphene and graphene nanoribbons on the 4H-SiC(0001) surface -- protopypical materials to explore physical properties of graphene in large scale. Coarse-grained model…
We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases large band gaps can be found to open up,…
Graphene outstanding properties directly come from its pecular electronic structure and thus from the honeycomb lattice symmetry. The way interaction with the substrate impact this lattice is of primary importance. This is peculiarly true…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…