Related papers: First-Principle Study of Dislocation Slips in Impu…
By means of density functional theory (DFT) calculations we have quantitatively estimated the impact of the spontaneous polarization (SP) of the SiC(0001) substrate on the electronic properties of quasi-freestanding graphene (QFG) decoupled…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
Dopants positioned near edges in nanostructured graphene behave differently from bulk dopants. Most notable, the amount of charge transferred to delocalized states (i.e. doping efficiency) depends on position as well as edge chirality. We…
Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
Strain fields, dislocations and defects may be used to control electronic properties of graphene. By using advanced imaging techniques with high-resolution transmission electron microscopes, we have measured the strain and rotation fields…
We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…
We use our theory of periodized discrete elasticity to characterize defects in graphene as the cores of dislocations or groups of dislocations. Earlier numerical implementations of the theory predicted some of the simpler defect groupings…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
Molybdenum disulfide (MoS$_2$) attracts attention as a high efficient and low cost photocatalyst for hydrogen production, but suffers from low conductance and high recombination rate of photo-generated charge carriers. In this work, we…
In monolayer graphene, substitutional doping during growth can be used to alter its electronic properties. We used scanning tunneling microscopy (STM), Raman spectroscopy, x-ray spectroscopy, and first principles calculations to…
Chemically doped graphene could support plasmon excitations up to telecommunication or even visible frequencies. Apart from that, the presence of dopant may influence electron scattering mechanisms in graphene and thus impact the plasmon…
The interplay between topological defects, such as dislocations or disclinations, and the electronic degrees of freedom in graphene has been extensively studied. In the literature, for the study of this kind of problems, it is in general…