Related papers: Graphene on metals: a Van der Waals density functi…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
Graphene as a two-dimensional (2D) topological Dirac semimetal has attracted much attention for its outstanding properties and potential applications. However, three-dimensional (3D) topological semimetals for carbon materials are still…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
Wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces, however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
We present a route to non-destructive functionalization of graphene via assembly of vertical all-carbon van der Waals heterostructures. To this end, we employ singlelayer graphene (SLG) sheets grown by low-pressure methane CVD on Cu foils…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
Spin-orbit splitting in graphene on Ni, Au, or Ag (111) substrates was examined on the basis of density-functional theory. Graphene grown on the three metals was found to have Rashba splitting of a few or several tens of meV. The strong…
The van-der-Waals stacking technique enables the fabrication of heterostructures, where two conducting layers are atomically close. In this case, the finite layer thickness matters for the interlayer electrostatic coupling. Here we…
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and…
This article presents a novel approach for designing dual-band absorbers based on graphene and metallic metasurfaces for terahertz and mid-infrared regimes, respectively. The absorbers are composed of a two-dimensional (2D) array of square…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
We investigate the adsorption sites of $3d$ transition metal (TM) adatoms by means of low-temperature scanning tunneling microscopy and spectroscopy. Co and Ni adatoms were adsorbed on two types of graphene on SiC(0001), i.e. pristine…
Adsorption of benzoic acid on the (110) surface of rutile, both unreconstructed and (1x2)- reconstructed ones, at saturation coverage of one benzoate per two adjacent five-coordinated Ti5c sites has been studied using DFT simulations, as…
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals…
Van der Waals (vdW) heterostructures combining layered ferromagnets and other two-dimensional (2D) crystals are promising building blocks for the realization of ultra-compact devices with integrated magnetic, electronic and optical…
Large area van der Waals (vdW) thin films are assembled materials consisting of a network of randomly stacked nanosheets. The multi-scale structure and the two-dimensional nature of the building block mean that interfaces naturally play a…
Graphene adsorption on Au(111) surface was explored to identify their common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain rotational angles…