Related papers: Impact of edge shape on the functionalities of gra…
We explore the effect of antidot size on electronic and magnetic properties of graphene antidot lattices from first-principles calculations. The spin-polarized density of states, band gap, formation energy and the total magnetization of two…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
The independent predictions of edge ferromagnetism and the Quantum Spin Hall phase in graphene have inspired the quest of other two dimensional honeycomb systems, such as silicene, germanene, stanene, iridiates, and organometallic lattices,…
The hyperfine interaction between the spins of electrons and nuclei is both a blessing and a curse. It can provide a wealth of information when used as an experimental probing technique but it can also be destructive when it acts as a…
We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale graphene were found to play the role of defects…
Manipulation of intrinsic magnetic and electronic structures of graphene nanoflakes is of technological importance. Here we carry out systematic study of the magnetic and electronic phases, and its manipulation in graphene nanoflakes…
Theoretical Raman line shape functions have been studied to take care of quantum confinement effect and Fano effect individually and jointly. The characteristics of various Raman line shapes have been studied in terms of the broadening and…
The effect of strain in graphene is usually modeled by a pseudo-magnetic vector potential which is, however, derived in the limit of small strain. In realistic cases deviations are expected in view of graphene's very high strain tolerance,…
Electron edge states in graphene in the Quantum Hall effect regime can carry both charge and spin. We show that spin splitting of the zeroth Landau level gives rise to counterpropagating modes with opposite spin polarization. These chiral…
Numerical calculations have been performed to elucidate unconventional electronic transport properties in disordered nanographene ribbons with zigzag edges (zigzag ribbons). The energy band structure of zigzag ribbons has two valleys that…
Using a first principles approach combined with analysis of heuristic tight-binding models, we examine the connectivity dependence of two forms of quantum interference in single molecules. Based on general arguments, Fano resonances are…
Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons…
Results of quantum mechanical simulations of the influence of edge disorder on transport in graphene nanoribbon metal oxide semiconductor field-effect transistors (MOSFETs) are reported. The addition of edge disorder significantly reduces…
We study theoretically the coherent electron focusing in graphene nanoribbons. Using semiclassical and numerical tight binding calculations we show that perfect armchair edges give rise to equidistant peaks in the focusing spectrum. In the…
We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…
Within the tight binding approximation, we study the dependence of the electronic band structure and of the optical conductivity of a graphene single layer on the modulus and direction of applied uniaxial strain. While the Dirac cone…
We investigate the effect of spin-orbit coupling on the behavior of magnetic impurity at the edge of a zigzag graphene ribbon by means of quantum Monte Carlo simulations. A peculiar interplay of Kane-Mele type spin-orbit and impurity-host…
Spin and angular momenta of light are important degrees of freedom in nanophotonics which control light propagation, optical forces and information encoding. Typically, optical angular momentum is generated using q-plates or spatial light…
We report on an alternative route based on nanomechanical folding induced by AFM tip to obtain weakly interacting multi-layer graphene (wi-MLG) from a chemical vapor deposition (CVD) grown single-layer graphene (SLG). The tip first cuts,…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…