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Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…
{\gamma}-graphdiyne is a 2D carbon structure beyond graphene: it is formed by sp and sp2 carbon atoms organized as hexagonal rings connected by linear links, and it is predicted to be a semiconductor. The lateral confinement of…
Chemical functionalization of carbon nanodots (CNDs) offers a valuable opportunity to tailor multifunctionality in these nanocarbons, by engineering the composition of their molecular surface. Therefore, it is important to elucidate the…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…
N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimensional nano-structures are mainly composed of light-weight…
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
First-principles calculations of the electronic structure and vibrational modes, in a system of graphene bilayers and trilayers intercalated with alkaline earth atoms, are resented. It is found that, in similarity to the case of…
We present a route to non-destructive functionalization of graphene via assembly of vertical all-carbon van der Waals heterostructures. To this end, we employ singlelayer graphene (SLG) sheets grown by low-pressure methane CVD on Cu foils…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
Graphene is the two-dimensional (2d) building block for carbon allotropes of every other dimensionality. It can be stacked into 3d graphite, rolled into 1d nanotubes, or wrapped into 0d fullerenes. Its recent discovery in free state has…