Related papers: Proving weak electronic interaction between molecu…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
The van der Waals interaction between a lipid membrane and a substrate covered by a graphene sheet is investigated using the Lifshitz theory. The reflection coefficients are obtained for a layered planar system submerged in water. The…
Transmission profiles in bilayer graphene have been studied theoretically in presence of a pair of delta function magnetic barriers. Two types of asymmetric Fano resonances are discussed in connection to the electronic cloaking effect in…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
Electronic properties of surface areas decoupled from graphite are studied using scanning tunnelling microscopy and spectroscopy. We show that it is possible to identify decoupled graphene monolayer, Bernal bilayer, and Bernal trilayer on…
We present a systematic Raman study of unconventionally-stacked double-layer graphene, and find that the spectrum strongly depends on the relative rotation angle between layers. Rotation-dependent trends in the position, width and intensity…
Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals…
This study delves into the intriguing properties of 1H/1T-TaS$_2$ van der Waals heterostructure, focusing on the transparency of the 1H layer to the Charge Density Wave of the underlying 1T layer. Despite the sizable interlayer separation…
The creation of van der Waals heterostructures based on a graphene monolayer and other two-dimensional crystals has attracted great interest because atomic registry of the two-dimensional crystals can modify the electronic spectra and…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Atomically transparent vertically aligned ZnO-based van der Waals material have been developed by surface passivation and encapsulation with atomic layers of MgO using materials by design; the physical properties investigated. The…
Van der Waals heterostructures comprise a new class of artificial materials formed by stacking atomically-thin planar crystals. Here, we demonstrate band structure engineering of a van der Waals heterostructure composed of a monolayer…
We find theoretically energy spectrum of a graphene monolayer in a strong constant electric field using a tight-binding model. Within a single band, we find quantized equidistant energy levels (Wannier-Stark ladder), separated by the Bloch…
Peeling, shearing, and sliding are important mechanical phenomena in van der Waals solids. However, theoretically they have been studied mostly using minimal periodic cells and in the context of accurate quantum simulations. Here, we…
We present a theoretical study of the electronic structure of magnetically modulated graphene. We consider monolayer graphene in the presence of a perpendicular magnetic field and a unidirectional weak magnetic modulation. The density of…
Using first-principles modeling, we investigate how phonon transport evolves in layered/van der Waals materials when going from 3D to 2D, or vice versa, by gradually pulling apart the atomic layers in graphite to form graphene. Focus is…