Related papers: Strained graphene: tight-binding and density funct…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…
Accurate and simple local strain assessment in graphene is one of the crucial tasks in device characterization. Raman spectroscopy is often used for that purpose through monitoring of the G and 2D modes. However, the shifts of those two…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
We report, based on its variation in electronic transport to coupled tension and shear deformation, a highly sensitive graphene-based strain sensor consisting of an armchair graphene nanoribbon (AGNR) between metallic contacts. As the…
We study transmission in a system consisting of a curved graphene surface as an arc (ripple) of circle connected to two flat graphene sheets on the left and right sides. We introduce a mass term in the curved part and study the effect of a…
We have investigated the effect of twisting on electronic band structure, effective mass and carrier mobilities of three prototypes of AGNRs (N=6, 7 & 8) using Density functional theory combined with Deformation potential theory and…
We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…
We present an atomic-resolution observation and analysis of graphene constrictions and ribbons with sub-nanometer width. Graphene membranes are studied by imaging side spherical aberration-corrected transmission electron microscopy at 80…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
The ab initio band structure of 2D graphene sheet is well reproduced by the third nearest neighbor tight binding model proposed by Reich et al [Phys. Rev. B 66, 035412]. For ribbon structures, the existing sets of tight binding parameters…
We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted…
We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
The stability of germanene under biaxial tensile strain and the accompanying modifications of the electronic properties are studied by density functional theory. The phonon spectrum shows that up to $16\%$ strain the germanene lattice is…
We study the electronic properties of rippled freestanding graphene membranes under central load from a sharp tip. To that end, we develop a gauge field theory on a honeycomb lattice valid beyond the continuum theory. Based on the proper…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
We generalize the scalable tight-binding model for graphene, which allows for efficient quantum transport simulations in the Dirac regime, to account for elastic strain. We show that the original scalable model with scaling factor $s$ is…
We present a new way to enhance the electron-phonon coupling constant and the critical superconducting temperature of graphene, significantly beyond all reported values. Using density functional theory, we explore the application effects of…
The heating of electrons in graphene by laser irradiation, and its effects on the lattice structure, are studied. Values for the temperature of the electron system in realistic situations are obtained. For sufficiently high electron…