Related papers: Density functional theory based study of graphene …
We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is…
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 band structure of graphene on a series of two-dimensional magnetic transition-metal phosphorus trichalcogenide monolayers, MPX$_3$ with M={Mn,Fe,Ni,Co} and X={S,Se}, with first-principles calculations. A…
The relativistic-like behavior of electrons in graphene significantly influences the interaction properties of these electrons in a quantizing magnetic field, resulting in more stable fractional quantum Hall effect states as compared to…
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…
Transmission profiles in bilayer graphene have been studied theoretically in presence of a pair of delta function magnetic barriers. Two types of asymmetric Fano resonances are discussed in connection to the electronic cloaking effect in…
Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states…
Polymer nanocomposite dielectrics are promising materials for electrical insulation in high voltage applications. However, the physics behind their performance is not yet fully understood. We use density functional theory to investigate…
This manuscript presents the general approach to the understanding of the connection between bonding mechanism and electronic structure of graphene on metals. To demonstrate its validity, two limiting cases of the "weakly" and "strongly"…
We investigate the reflectance of a dielectric plate coated with a graphene sheet which possesses the nonzero energy gap and chemical potential at any temperature. The general formalism for the reflectance using the polarization tensor is…
The statistical properties of the carrier density profile of graphene in the ground state in the presence particle-particle interaction and random charged impurity in zero gate voltage has been recently obtained by Najafi \textit{et al.}…
The occurrence of superconducting and insulating phases is well-established in twisted graphene bilayers, and they have also been reported in other arrangements of graphene layers. We investigate three such arrangements: untwisted AB…
We present a comparative study of high carrier density transport in mono-, bi-, and trilayer graphene using electric-double-layer transistors to continuously tune the carrier density up to values exceeding 10^{14} cm^{-2}. Whereas in…
The electronic bound states and resonances in the vicinity of the Dirac point energy due to the adsorption of calcium dimers on a suspended graphene monolayer are explored theoretically using density functional theory (DFT) and an improved…
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…
We present density functional theory calculations of the binding energies of one, two and three fluorine adatoms on the same side of monolayer graphene. We show that fluorine dimers on graphene in a spin-singlet state are stable against…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…
The electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic structures exhibit the quasi-rigid red shifts of the…
Decorating two-dimensional materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the…