Related papers: External-strain-induced semimetallic and metallic …

We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence…

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…

Electronic band structures in hydrogenated graphene are theoretically investigated by means of first-principle calculations and an effective tight-binding model. It is shown that regularly designed hydrogenation to graphene gives rise to a…

Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…

We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial…

The question of whether electron-electron interactions can drive a metal to insulator transition in graphene under realistic experimental conditions is addressed. Using three representative methods to calculate the effective long-range…

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…

Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…

Intrinsic bilayer graphene is a gapless semimetal. Under the application of a bias field it becomes a semiconductor with a direct band gap that is proportional to the applied field. Under a layer-asymmetric strain (where the upper layer…

We report first-principles calculations on antiferromagnetic spin ordering in graphene under biaxial strain. Using hybrid functional calculations, we found that semimetallic graphene sheets undergo a transition to antiferromagnetic…

We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…

Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such…

Vertically stacked two-dimensional (2D) graphene-based van der Waals (vdW) heterostructures have emerged as the technological materials for electronic and optoelectronic device applications. In this regard, for the first time, we…

Intensive research has focused on harnessing the potential of graphene for electronic, optoelectronic, and spintronic devices by generating a bandgap at the Dirac point and enhancing the spin-orbit interaction in the graphene layer.…

G. Cocco, E. Cadelano, and L. Colombo [Phys. Rev. B 81, 241412(R) (2010)] have suggested that combinations of shear and uniaxial strain can be used to open a band gap in graphene at much lower levels of strain than with the application of…

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…

The paper presents the author view on spin-rooted properties of graphene supported by numerous experimental and calculation evidences. Dirac fermions of crystalline graphene and local spins of graphene molecules are suggested to meet a…

Band gap control by an external field is useful in various optical, infrared and THz applications. However, widely tunable band gaps are still not practical due to variety of reasons. Using the orthogonal tight-binding method for…

This is a theoretical study of electron transport in gated bilayer graphene - a novel semiconducting material with a tunable band gap. It is shown that the which-layer pseudospin coherence enhances the subgap conductivity and facilitates…

Electroluminescence, a non-thermal radiative process, is ubiquitous in semi-conductors and insulators but fundamentally precluded in metals. We show here that this restriction can be circumvented in high-quality graphene. By investigating…