Related papers: Graphyne: Hexagonal network of carbon with versati…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
Graphynes represent an emerging family of carbon allotropes that recently attracted much interest due to the tunability of the Dirac cones in the band structure. Here, we show that the spin-orbit couplings in $\beta$-graphyne could produce…
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We study the electronic properties of a twisted trilayer graphene, where two of the layers have Bernal stacking and the third one has a relative rotation with respect to the AB-stacked layers. Near the Dirac point, the AB-twisted trilayer…
A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Graphyne is a porous two-dimensional carbon allotrope of graphene that possesses interesting physical properties, including non-null bandgap. It is composed of carbon hexagonal rings or carbon-carbon bonds connected by acetylenic chains.…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…
Electronic properties of two-dimensional allotropes of carbon, such as graphene and its bilayer, multi-layer epitaxial graphene, few-layer Bernal-stacked graphene, as well as of three-dimensional bulk graphite are reviewed from the…
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
After the discovery of graphene and its many fascinating properties, there has been a growing interest for the study of "artificial graphenes". These are totally different and novel systems which bear exciting similarities with graphene.…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
A number of interesting properties of graphene and graphite are postulated to derive from the peculiar bandstructure of graphene. This bandstructure consists of conical electron and hole pockets that meet at a single point in momentum (k)…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
Graphene, a two dimensional (2D) carbon sheet, acquires many of its amazing properties from the Dirac point nature of its electronic structures with negligible spin-orbit coupling. Extending to 3D space, graphene networks with negative…
Graphyne is a generic name for a carbon allotrope family of 2D structures, where acetylenic groups connect benzenoid rings, with the coexistence of sp and sp2 hybridized carbon atoms. In this work we have investigated, through fully…