Related papers: Two-dimensional Graphene Heterojunctions: the Tuna…
Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
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…
Bottom-up graphene nanoribbon (GNR) heterojunctions are nanoscale strips of graphene whose electronic structure abruptly changes across a covalently bonded interface. Their rational design offers opportunities for profound technological…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
We perform classic molecular dynamics simulations to comparatively investigate the mechanical properties of single-layer MoS2 and a graphene/MoS2/graphene heterostructure under uniaxial tension. We show that the lattice mismatch between…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
The graphene/MoS2 heterojunction formed by joining the two components laterally in a single plane promises to exhibit a low-resistance contact according to the Schottky-Mott rule. Here we provide an atomic-scale description of the…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
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.…
Many exotic properties in rhombohedral (or ABC-stacked) multilayer graphene have recently been reported experimentally. In this Letter, we first reveal the underlying mechanism of spin degeneracy lifting in rhombohedral trilayer graphene.…
In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…
The asymmetric properties of Janus two-dimensional materials commonly depend on chemical effects, such as different atoms, elements, material types, etc. Herein, based on carbon gene recombination strategy, we identify an intrinsic…
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…
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…
Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
With the use of density functional theory calculations and addition of van der Waals correction, the graphene/HfS$_2$ heterojunction is constructed, and its electronic properties are examined thoroughly. This interface is determined as…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…