Related papers: Carbon-related Bilayers: Nanoscale Building Blocks…
Interaction between carbon nanomaterials and micellar substrates is studied. A notable observation is the dependence of nano-surface topology on thermodynamic signatures of the carbon nanomaterials e.g., single wall carbon nanotube (SWNT),…
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H4,4,4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and…
With recent developments in nanotechnology, self-assembled structures are providing convenient, cheaper and more precise ways of manufacturing various patterns and shapes with less complexity. Of these self-assembled structures, rolled-up…
We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH3) radicals and hydrogen. We find that silyl radicals form strong covalent bonds…
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…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these…
\textit{Ab initio} calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously…
We investigate high-harmonic generation in graphene heterostructures consisting of metallic nanoribbons separated from a graphene sheet by either a few-nanometer layer of aluminum oxide or an atomic monolayer of hexagonal boron nitride. The…
We study the effect of magnetism and perpendicular external electric field strengths on the energy gap of length confined bilayer graphene nanoribbons (or nanoflakes) as a function of ribbon width and length using a \textit{first…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Device fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a superconductor to a semiconductor depending on it's stacking, but…
Bilayer graphene has a unique electronic structure influenced by a complex interplay between various degrees of freedom. We probe its chemical potential using double bilayer graphene heterostructures, separated by a hexagonal boron nitride…
Graphene and boron nitride (GPBN) heterostructures provide a viable way to realize tunable bandgap, promising new opportunities in graphene-based nanoelectronic and optoelectronic devices. In the present study, we investigated the interplay…
Well-known conductive molecular wires, like cumulene or polyyne, provide a model for interconnecting molecular electronics circuit. In the recent experiment, the appearance of carbon wire bridging two-dimensional electrodes - graphene…
This study delves into the fundamental properties of graphene and boron nitride (BN) nanostructures, exploring their torsional energy characteristics within the framework of Teleparallel Equivalent of General Relativity (TEGR). By…
We present a model system that might serve as a blueprint for the controlled layout of graphene based nanodevices. The systems consists of chains of B7 clusters implanted in a graphene matrix, where the boron clusters are not directly…