Related papers: Graphyne on metallic surfaces: an improved graphen…
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…
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene. 3-carbophene is a member of a novel class of two-dimensional covalent organic…
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the…
We report an electron transport study of lithographically fabricated graphene nanoribbons of various widths and lengths at different temperatures. At the charge neutrality point, a length-independent transport gap forms whose size is…
We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…
The nucleation of graphene on a transition metal (TM) surface, either on a terrace or near a step edge, is systematically explored using density functional theory (DFT) calculations and applying the two-dimensional (2D) crystal nucleation…
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…
We study the electronic structure of alternating-twist tetralayer graphene, especially near its magic angle $\theta = 1.75^\circ$, for different AA, AB, and SP sliding geometries at their middle interface that divides two twisted bilayer…
While halogenation of graphene presents a fascinating avenue to the construction of a chemically and physically diverse class of systems, their application in photovoltaics has been hindered by often prohibitively large optical gaps. Herein…
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its…
The present manuscript summarizes the modern view on the problem of the graphene-metal interaction. Presently, the close-packed surfaces of d metals are used as templates for the preparation of highly-ordered graphene layers. Different…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
Recent experiments show that a substantial energy gap in graphene can be induced via patterned hydrogenation on an iridium substrate. Here, we show that the energy gap is roughly proportional to $\sqrt{N_{H}}/N_{C}$ when disorder is…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
When a bilayer of graphene is placed in a suitably configured field effect device, an asymmetry gap can be generated and the carrier concentration made different in each layer. This provides a tunable semiconducting gap, and the valence and…
Effect of electric field on the band structures of graphene/BN and BN/BN bilayers is investigated within the framework of density functional theory. A relatively large degree of modulation is predicted for the graphene/BN bilayer. The…
In rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas-surface momentum exchange, making surface structure and chemistry key design knobs. Using molecular dynamics simulations,…
The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene…
Graphene revealed a number of unique properties beneficial for electronics. However, graphene does not have an energy band-gap, which presents a serious hurdle for its applications in digital logic gates. The efforts to induce a band-gap in…
We discuss the fact that quantum capacitance of graphene-based devices leads to variation of it's charge density under changes of external magnetic field.The charge is conserved, but redistributes to substrate or other graphene sheet. We…