相关论文: Electronic properties of two-dimensional rectangul…

We study the electronic structure of multilayer graphenes with a mixture of Bernal and rhombohedral stacking and propose a general scheme to understand the electronic band structure of an arbitrary configuration. The system can be viewed as…

A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces…

Experiments are finally revealing intricate facts about graphene which go beyond the ideal picture of relativistic Dirac fermions in pristine two dimensional (2D) space, two years after its first isolation. While observations of rippling…

Recent progress in porous carbon materials has highlighted the importance of structural design in controlling emergent physicochemical properties. In this context, hydrogen-substituted graphdiyne (HsGDY), a three-dimensional framework…

We consider theoretically the electronic structure of quasi-two and quasi-one-dimensional heterostructures comprised of III-V and II-VI semiconductors such as InAs/GaInSb and HgCdTe. We show that not only a Dirac-like dispersion exists in…

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…

Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…

Heterostructures prepared from graphene and fluorographene (FG) using the technology of 2D printing on solid and flexible substrates were fabricated and studied. Excellent stability of printed graphene layers and, to a lesser degree,…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

Semi-metals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semi-metals, such as graphene in two spatial dimensions (2D), requires the presence of lattice symmetries, while…

Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…

We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…

Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…

A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO…

In this paper we introduce a new structure similar to the graphane which we call it penta graphane. This structure is obtained by adding hydrogen to penta graphene bond. We study the electronic and phononic structure of penta graphane. We…

In the past decade graphene has been one of the most studied material for several unique and excellent properties. Due to its two dimensional nature, physical and chemical properties and ease of manipulation, graphene offers the possibility…

Moir\'e materials host a wealth of intertwined correlated and topological states of matter, all arising from flat electronic bands with nontrivial quantum geometry. A prominent example is the family of alternating-twist magic-angle graphene…

Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…

As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band…

By means of an envelope function analysis, we perform a numerical investigation of the conductance behavior of a graphene structure consisting of two regions (dots) connected to the entrance and exit leads through constrictions and…