Prediction of a new two-dimensional metallic carbon allotrope
- 5 December 2012
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 15 (6), 2024-2030
- https://doi.org/10.1039/c2cp43070c
Abstract
By means of the first-principles calculations, we predict a new metallic two-dimensional carbon allotrope named net W with Cmmm (D19 2h) symmetry. This new carbon phase consists of squares C4, hexagons C6, and octagons C8, its dynamical stability is validated based on phonon-mode analysis and it is energetically more favored over previously proposed two-dimensional carbon forms such as net C, planar C4, biphenylene, graphyne, and the recently prepared graphdiyne. On the other hand, we find that net W possesses strong metallicity due to its rather large density of states across the Fermi level contributed by the carbon pz orbital. Through first-principles molecular dynamics simulations, we theoretically demonstrate that selective dehydrogenation of the parallel-laid narrowest angular polycyclic aromatic hydrocarbons (4-AGNRs) would lead to a spontaneous interconversion to such a net W carbon phase, the possible synthetic routes are also addressed. Of particular interest, semiconductivity could be introduced when a net W carbon sheet is cut into ribbons of certain widths. Our work shows that the net W carbon sheet and its nanoribbons have great potential for future nanoelectronics.Keywords
This publication has 59 references indexed in Scilit:
- Band Engineering in Graphene with Superlattices of Substitutional DefectsThe Journal of Physical Chemistry C, 2011
- Structural Defects in GrapheneACS Nano, 2010
- Graphene transistorsNature Nanotechnology, 2010
- Electrochemistry of graphene: new horizons for sensing and energy storageThe Chemical Record, 2009
- Graphene: Status and ProspectsScience, 2009
- The electronic properties of grapheneReviews of Modern Physics, 2009
- First-principles study of metal adatom adsorption on graphenePhysical Review B, 2008
- Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculationsPhysical Review B, 2008
- Transparent, Conductive Graphene Electrodes for Dye-Sensitized Solar CellsNano Letters, 2007
- Electric Field Effect in Atomically Thin Carbon FilmsScience, 2004