Related papers: g-B3N3C: a novel two-dimensional graphite-like mat…
It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the forming of 2HG-SL drastically changes the electronic properties of…
Presence of flat bands and edge states at the Fermi level in graphene nanoribbons with zigzag edges is one of the most interesting and attracting properties of nanocarbon materials but it is believed that they are quite fragile states and…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…
Fabrication of ordered structures at the nanoscale limit poses a cornerstone challenge for modern technologies. In this work we show how naturally occurring moir\'e patterns in Ir(111)-supported graphene template the formation of 2D ordered…
We study a versatile structurally favorable periodic $sp^2$-bonded carbon atomic planar sheet with $C_{4v}$ symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two…
We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…
Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…
Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
A two-dimensional scandium carbide monolayer with a Sc3C10 primitive cell (Sc3C10 sheet) has been identified using first-principles density functional theory. In the Sc3C10 sheet, there is a similar basic structure to the one in the…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on 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…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
Boron carbonitride (BxCyNz) represents an interesting family of materials containing all light elements and two dimensional graphene like hybrid layers. Although rich literature exists on this peculiar material in chemically processed form,…
Thermal decomposition of vicinal 6H-SiC(0001) surfaces with off-angles toward the $[1\bar{1}00]$ direction results in the appearance of pairs of (0001) macroterraces and $(1\bar{1}0n)$ macrofacets covered with graphene, as follows. A…