Related papers: Electronic structure of graphene functionalized wi…
First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…
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…
Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that,…
Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years' various creative approaches to realize superconductivity in graphene and graphene-like systems. We…
Revealing how heteroatom doping alters the local electronic structure of graphene is crucial for understanding and controlling its functional properties. In this study, we combine density functional theory (DFT) and machine learning (ML) to…
We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D)…
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-,…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
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 structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
The evolution of electronic structure of graphene nanoribbons (GNRs) as a function of the number of layers stacked together is investigated using \textit{ab initio} density functional theory (DFT) including interlayer van der Waals…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
An analysis of the electron localization properties in doped graphene is performed by doing a numerical multifractal analysis. By obtaining the singularity spectrum of a tight-binding model, it is found that the electron wave functions…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
This paper deals with the physics of monolayer graphite, with a particular focus on the electronics and structural properties. In contrast to the previous electronic band structure of doped single-walled carbon nanotube calculation, where…
We study the electronic structure and magnetic properties of h-BN triangular clusters embedded in graphene supercells. We find that, depending on the sizes of the clusters and the graphene separation region between them, spin polarization…
A two-field model provides an unifying framework for elasticity, lattice dynamics and electromechanical coupling in graphene and carbon nanotubes, describes optical phonons, nontrivial acoustic branches, strain-induced gap opening,…
We have followed a "molecular" approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from…