相关论文: Graphene allotropes: stability, structural and ele…

The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…

We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…

Graphene's exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa) have been exploited for various structural applications. However, graphene is also known to be quite brittle, with…

We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…

Electronic properties of two-dimensional graphene superlattice made with partial hydrogenation were thoroughly studied via Density Functional Tight Binding approach (DFTB) which incorporates the tight-binding method into the density…

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…

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…

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 thermal properties of graphene-based materials are theoretically investigated. The fourth-nearest neighbor force constant method for phonon properties is used in conjunction with both the Landauer ballistic and the non-equilibrium…

Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers…

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…

In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…

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,…

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory…

Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…

The present manuscript summarizes the modern view on the problem of the graphene-metal interaction. Presently, the close-packed surfaces of d metals are used as templates for the preparation of highly-ordered graphene layers. Different…