Related papers: Computational Determination of the Electronic Stru…
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…
Graphene with its dispersion relation resembling that of photons offers ample opportunities for applications in electron optics. The spacial variation of carrier density by external gates can be used to create electron waveguides, in…
Can we change the shape of a domain without altering its sizes? By introducing a size-invariant shape transformation, we propose the existence and explore the consequences of a new type of physical effect appearing at the quantum scales,…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
Since electrons in a ballistic regime perceive a carbon nanotube or a graphene layer structure as a continuous medium, we can use the study of the quantum dynamics of one electron constrained to a curve or surface to obtain a qualitative…
The quantum Hall effect is a remarkable manifestation of quantized transport in a two-dimensional electron gas. Given its technological relevance, it is important to understand its development in realistic nanoscale devices. In this work we…
Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics, due to their atomically precise and versatile structure. An important breakthrough is the recent preparation of nanoporous…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
An application of quantum size carbon structures--graphenes as electrodes of supercapacitors is studied. A fundamental limit of energy and power density arising from quantum nature of objects due to singularity in graphene density of states…
We present a theoretical description of the electronic properties of graphene in the presence of disorder, electron-electron interactions, and particle-hole symmetry breaking. We show that while particle-hole asymmetry, long-range Coulomb…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
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…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
The response of an electron system to electromagnetic fields with sharp spatial variations is strongly dependent on quantum electronic properties, even in ambient conditions, but difficult to access experimentally. We use propagating…
Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for…
Graphene quantum dots (QDs) are intensively studied as platforms for the next generation of quantum electronic devices. Fine tuning of the transport properties in monolayer graphene QDs, in particular with respect to the independent…
Based on first-principles calculations we predict that periodically repeated junctions of armchair graphene nanoribbons of different widths form superlattice structures. In these superlattice heterostructures the width and the energy gap…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…