Related papers: Electromigration of bivalent functional groups on …
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 ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
The extraordinary properties of graphene make it a very promising material for use in optoelectronics. However, this is still a nascent field, where some basic properties of the electromagnetic field in graphene must be explored. Here we…
Assuming a vacancy-mediated diffusion, a continuum model for electromigration-driven transport of an embedded atom cluster across a surface terrace of a phase-separating A$_x$B$_{1-x}$ surface alloy, such as fcc AgPt(111), is presented.…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
Nanostructuring of graphene is in part motivated by the requirement to open a gap in the electronic band structure. In particular, a periodically perforated graphene sheet in the form of an antidot lattice may have such a gap. Such systems…
Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while…
In order to make graphene technologically viable, the transfer of graphene films to substrates appropriate for specific applications is required. We demonstrate the dry transfer of epitaxial graphene (EG) from the C-face of 4H-SiC onto…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…
The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
Experimental realization of two-dimensional boron sheets was reported very recently by Feng et. al. using molecular beam epitaxy on silver (111) surface. These boron sheets possess promising electronic and transport properties. We performed…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
Generic interacting many-body quantum systems are believed to behave as classical fluids on long time and length scales. Due to rapid progress in growing exceptionally pure crystals, we are now able to experimentally observe this collective…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
Electrodynamic properties of the graphene - magnetic semiconductor - graphene sandwich-structure have been investigated theoretically with taking into account the dissipation processes. Influence of graphene layers on electromagnetic waves…
Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…
Using full-potential density functional theory (DFT) calculations, we found a small asymmetry in the Fermi velocity of electrons and holes in graphene. These Fermi velocity values and their average were found to decrease with increasing…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…