Related papers: Electronic properties of two-dimensional rectangul…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
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…
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…
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…
Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp$^2$ non-graphitic networks, with…
The family of graphynes, novel two-dimensional semiconductors with various and fascinating chemical and physical properties, has attracted great interest from both science and industry. Currently, the focus of graphynes is on graphdiyne, or…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We start our investigation focusing on the energetic stability of BPN/G by…
In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a $\gamma$-graphyne structure, here named $A\gamma G$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic…
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and sp2 hybridized carbon atoms. The main differences…
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.…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken, by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion.…
We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…
Hybrid Graphene/magnetic structures offer a unique playground for fundamental research, and opportunities for emerging technologies. Graphene-spaced ultrathin structures with antiferromagnetic exchange-coupling (AFC) seem a relevant…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
Graphene, defined as a single atomic plane of graphite, is a semimetal with small overlap between the valence and the conduction bands. The stacking of graphene up to several atomic layers can produce diverse physical properties, depending…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…