Related papers: Structure, stability and electronic properties of …
Since its discovery in 2004, graphene, a two-dimensional hexagonal carbon allotrope, has generated great interest and spurred research activity from materials science to particle physics and vice versa. In particular, graphene has been…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…
The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
We experimentally investigate electrical transport properties of graphene, which is a two dimensional (2D) conductor with relativistic energy dispersion relation. By investigating single- and bi-layer graphene devices with different aspect…
Stackings in graphene have a pivotal role in properties to be discussed in the future, as seen in the recently found superconductivity of twisted bilayer graphene. Beyond bilayer graphene, the stacking order of multilayer graphene can be…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
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…
Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
The spectrum of two-dimensional (2D) materials beyond graphene offers a remarkable platform to study new phenomena in condensed matter physics. Among these materials, layered hexagonal boron nitride (hBN), with its wide bandgap energy…
Graphane is a layered material consisting of a sheet of hydrogenated graphene, with a C:H ratio of 1:1. We study isotopic effects in the properties of chair graphane, where H atoms alternate in a chairlike arrangement on both sides of the…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…
The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle $\theta=1.08^\circ$ to…