Structure and electronic states of a graphene double vacancy with an embedded Si dopant.

  title={Structure and electronic states of a graphene double vacancy with an embedded Si dopant.},
  author={Reed Nieman and Ad{\'e}lia J. A. Aquino and Trevor P. Hardcastle and Jani Kotakoski and Toma Susi and Hans Lischka},
  journal={The Journal of chemical physics},
  volume={147 19},
Silicon represents a common intrinsic impurity in graphene, bonding to either three or four carbon neighbors, respectively, in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C4) on the structural and electronic properties of graphene using density functional theory. Calculations based both on molecular models and with periodic boundary conditions have been performed. The two-carbon vacancy was constructed from pyrene (pyrene-2C) which was then expanded to… 
5 Citations

Figures and Tables from this paper

Implanting Germanium into Graphene.

The heaviest impurity to date is presented, namely 74Ge+ ions implanted into monolayer graphene, demonstrating that heavy atoms can be implanted into the graphene lattice and pointing a way toward advanced applications such as single-atom catalysis with graphene as the template.

Electron‐Beam Manipulation of Silicon Impurities in Single‐Walled Carbon Nanotubes

The recent discovery that impurity atoms in crystals can be manipulated with focused electron irradiation has opened novel perspectives for top‐down atomic engineering. These achievements have been

2D Material Science: Defect Engineering by Particle Irradiation

It is shown that, on the one hand, defect engineering by particle irradiation covers a wide range of defect types that can be fabricated with great precision in the most commonly investigated 2D materials, and on the other hand, gaining a complete understanding of the defect creation mechanisms remains a challenge.



The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene.

Linear interpolation curves between the unrelaxed and relaxed defect structures showed good agreement between the two classes of methods opening up the possibilities of using extended nanoflakes for multistate investigations at the DFT level.

The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: multireference calculations using a pyrene defect model.

Detailed calculations have been performed on the electronic states occurring in a single vacancy defect model based on pyrene from which one of the central carbon atoms has been removed to give an overview of the evolution of electronic states and the occurrence of avoided crossings.

Effect of covalent chemistry on the electronic structure and properties of carbon nanotubes and graphene.

A unified treatment of these reactions in terms of the degenerate valence and conduction bands of graphene at the Dirac point and the relationship of their orbital coefficients to the HOMO and LUMO of benzene and to the Clar structures of graphene is provided.

Direct determination of the chemical bonding of individual impurities in graphene.

It is found that when a Si atom is bonded with four atoms at a double-vacancy site in graphene, Si 3d orbitals contribute significantly to the bonding, resulting in a planar sp(2) d-like hybridization, whereas threefold coordinated Si in graphene adopts the preferred sp(3) hybridization.

Single-atom spectroscopy of phosphorus dopants implanted into graphene

One of the keys behind the success of modern semiconductor technology has been the ion implantation of silicon, which allows its electronic properties to be tailored. For similar purposes,

Silicon-carbon bond inversions driven by 60-keV electrons in graphene.

It is demonstrated that 60-keV electron irradiation drives the diffusion of threefold-coordinated Si dopants in graphene by one lattice site at a time, providing a model of nondestructive and atomically precise structural modification and detection for two-dimensional materials.

Energetic stability, STM fingerprints and electronic transport properties of defects in graphene and silicene

Novel two-dimensional materials such as graphene and silicene have been heralded as possibly revolutionary in future nanoelectronics. High mobilities, and in the case of silicene, its seemingly

Towards wafer-size graphene layers by atmospheric pressure graphitization of silicon carbide.

The new growth process introduced here establishes a method for the synthesis of graphene films on a technologically viable basis and produces monolayer graphene films with much larger domain sizes than previously attainable.

Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics.

We have produced ultrathin epitaxial graphite films which show remarkable 2D electron gas (2DEG) behavior. The films, composed of typically three graphene sheets, were grown by thermal decomposition