Related papers: Strained graphene: tight-binding and density funct…
By combining continuum elasticity theory and tight-binding atomistic simulations, we work out the constitutive nonlinear stress-strain relation for graphene stretching elasticity and we calculate all the corresponding nonlinear elastic…
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measurements show that strain correlates with the dipole moments…
We study the 2D Raman band of in-plane uniaxially strained graphene within a non-orthogonal tight-binding model. At non-zero strain, the obtained 2D band splits into two subbands at strain angles $0^{\circ}$ and $30^{\circ}$ or into three…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
We study the effect of strain on the band engineering in gapped graphene subject to external sources. By applying the Floquet theory, we determine the effective Hamiltonian of electron dressed by a linearly, circularly and an elliptically…
Graphene, due to its superior stretchability, exhibits rich structural deformation behaviors and its strain-engineering has proven useful in modifying its electronic and magnetic properties. Despite the strain-sensitivity of the Raman G and…
Understanding the adhesion between graphene and other materials is crucial for achieving more reliable graphene-based applications in electronic devices and nanocomposites. The ultra-thin profile of graphene, however, poses significant…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
Indentation experiments on graphene membranes pre-stressed by hydrostatic pressure show an increase in effective elastic modulus from 300 N/m in non pressurized membranes to 700 N/m for pre-strains above 0.5 %. This pronounced dependence of…
The interaction between a graphene layer and a hexagonal Boron Nitride (hBN) substrate induces lateral displacements and strains in the graphene layer. The displacements lead to the appearance of commensurate regions and the existence of an…
To address the robustness of the transport gap induced by locally strained regions in graphene nanostructures, the effect of disorder and smoothness of the interface region is investigated within the Landauer-B\"uttiker formalism. The…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
Atomistic simulations are used to study the bending of rectangular graphene nano ribbons subjected to axial stress both for free boundary and supported boundary conditions. The shape of the deformations of the buckled graphene nano ribbons,…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Adsorbates on graphene can create resonances that lead to efficient electron scattering and strongly affect the electronic conductivity. Therefore a proper description of these resonances is important to get a good insight of their effect…
Graphene consists in a single-layer carbon crystal where 2$p_z$ electrons display a linear dispersion relation in the vicinity of the Fermi level, conveniently described by a massless Dirac equation in $2+1$ spacetime. Spin-orbit effects…
The geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. Cases of compressive stress along the longer axis of a…
By means of numerical simulation, we study in this work the effects of uniaxial strain on transport properties of strained graphene heterojunctions and explore the possibility to achieve good performance of graphene transistors using these…