Related papers: Ab initio simulation of amorphous graphite
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
Although surface diffusion is critical for many physical and chemical processes, including the epitaxial growth of crystals and heterogeneous catalysis, it is particularly challenging to directly study. Here, we estimate the carbon adatom…
We evaluate the degree of disorder in electrolyte gating devices through the transport measurements in graphene. By comparing the mobility in ion- and standard metal-gated devices, we show that the deposition of the ionic liquid introduces…
Inflation models ending in a first order phase transition produce gravitational waves (GW) via bubble collisions of the true vacuum phase. We demonstrate that these bubble collisions can leave an observable signature in Advanced LIGO, an…
While preserving many of the unusual features of single-layer graphene, few-layer graphene (FLG) provides a richness and flexibility of electronic structure that render this set of materials of great interest for both fundamental studies…
We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder at half filling. We show that the transport properties of the system depend strongly on the symmetry of disorder. We find that…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
We study the phases of correlated charge-density waves that form at a high magnetic field in two parallel graphene flakes separated by a thin insulator. The predicted phases include the square and hexagonal charge-density-wave bubbles, and…
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…
We present a magneto-transport study of graphene samples into which a mild disorder was introduced by exposure to ozone. Unlike the conductivity of pristine graphene, the conductivity of graphene samples exposed to ozone becomes very…
Rhombohedral graphene systems with different number of layers feature an abundance of correlated phases and superconducting states in experimental measurements with different doping and displacement fields. Some of the superconducting…
Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at \num{1973} and \SI{2060}{cm^{-1}}, detected by Fourier transform infrared…
Using density functional theory we investigate the occurrence of superconductivity in AC$_6$ with A=Mg,Ca,Sr,Ba. We predict that at zero pressure, Ba and Sr should be superconducting with critical temperatures (T$_c$) 0.2 K and 3.0 K,…
We study the electronic properties of actual-size graphene nanoribbons subjected to substitutional disorder particularly with regard to the experimentally observed metal-insulator transition. Calculating the local, mean and typical density…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
Few-layer graphene (FLG) has been predicted to exist in various crystallographic stacking sequences, which can strongly influence the electronic properties of FLG. We demonstrate an accurate and efficient method to characterize stacking…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
Polarization characteristic of ultrafast carrier dynamics in multi-layer CVD-grown graphene is probed with tilted beams (with respected to the graphene plane). The graphene ultrafast carrier dynamics measurement greatly depends on both…