Related papers: Strained graphene: tight-binding and density funct…
The experimental control over the twist angle in twisted bilayer graphene has not been reported and its realistic structure is most likely incommensurate. In this paper, we develop a tight-binding virtual crystal approximation theory to…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
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 density of states and the AC conductivity of graphene under uniform strain are calculated using a new Dirac Hamiltonian that takes into account the main three ingredients that change the electronic properties of strained graphene: the…
Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…
The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zig-zag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that: i) the pseudo-magnetic…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We formulate a nonlinear continuum model of a graphene sheet supported by a flat rigid substrate. The sheet is parallel to the substrate and loaded on a pair of opposite edges. A typical cross-section of the sheet is modeled as an elastica.…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
The mechanical properties of two-dimensional materials are important for a wide range of applications including composite and van der Waals-materials, flexible electronics and superconductivity. Several aspects are highly debated in the…
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…
We present an in-depth analysis of the electronic and vibrational band structure of uniaxially strained graphene by ab-initio calculations. Depending on the direction and amount of strain, the Fermi crossing moves away from the $K$-point.…
A simple model which combines tight-binding (TB) approximation with parameters derived from first principle calculations is developed for studying the influence of edge passivation and uniaxial strain on electron effective mass of armchair…
2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination…
We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…
In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory…
The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap at…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
The strain induced pseudo-magnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. Step, elongated trench, one dimensional barrier, spherical bubbles, Gaussian bump…