Related papers: Density functional theory based study of graphene …
We present an orbital-resolved density functional theory study on the electronic properties of hydrogen and lithium intercalated graphene grown on the Si face of SiC. Starting from the $(6\sqrt3\times6\sqrt3)R30^{\circ}$ surface…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
Modulation of electronic states in two-dimensional (2D) materials can be achieved by using in-plane variations of the band gap or the average potential in lateral quantum structures. In the atomic configurations with hexagonal symmetry,…
We investigate transport properties through a rectangular potential barrier in AB-stacked bilayer graphene (AB-BLG) gapped by dielectric layers. Using the Dirac-like Hamiltonian with a transfer matrix approach we obtain transmission and…
It is highly desirable to modify and improve the Dirac electron system of graphene for novel electronic properties and promising applications. For this purpose, we study 2D heterostructures consisting of graphene and monolayer TMDs by means…
We examine the stacking order of multilayer graphene grown on the SiC$(000\bar{1})$ surface using low-energy electron diffraction and surface X-ray diffraction. We show that the films contain a high density of rotational stacking faults…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
Graphene has emerged as a paradigmatic material in condensed matter physics due to its exceptional electronic, mechanical, and thermal properties. A deep understanding of its thermoelectric transport behavior is crucial for the development…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
We extensively investigate the electronic and transport properties of a twisted bilayer graphene when subjected to both an external perpendicular electric field and a magnetic field. Using a basic tight-binding model, we show the flat…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future electronic devices. In the framework of density-functional…
In order to manipulate the properties of graphene, its very important to understand the electronic structure in presence of disorder. We investigate, within a tight-binding description, the effects of disorder in the on-site (diagonal…
Bilayer graphene is a highly promising material for electronic and optoelectronic applications since it is supporting massive Dirac fermions with a tuneable band gap. However, no consistent picture of the gap's effect on the optical and…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
The aim of this habilitation thesis is to present recent results, obtained during the period 2012-2017, related to interaction effects in condensed matter physics systems such as planar Dirac liquids, e.g., graphene and graphene-like…