Related papers: Electronic Structure Theory of Weakly Interacting …
Divergent density of states offers the unique opportunity to explore a wide variety of correlated electron physics. In the thinnest limit, this has been predicted and verified in the ultra-flat bands of magic-angle twisted bilayer graphene,…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
We investigate the electronic spectra and quantum Hall effect in twisted bilayer graphenes with various rotation angles under magnetic fields, using a model rigorously including the interlayer interaction. We describe the spectral evolution…
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…
Nanoscale twisted bilayer graphene (TBG) is quite instable and will change its structure to Bernal (or AB-stacking) bilayer with a much lower energy. Therefore, the lack of nanoscale TBG makes its electronic properties not accessible in…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
Electron wavefunctions in twisted bilayer graphene may have a strong single layer character or be intrinsically delocalized between layers, with their nature often determined by how energetically close they are to the Dirac point. In this…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…
Ex-so-tic van der Waals heterostructures take advantage of the electrically tunable layer polarization to swap proximity exchange and spin-orbit coupling in the electronically active region. Perhaps the simplest example is Bernal bilayer…
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…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…
Controlling the electronic structure of two-dimensional materials using the combination of twist angle and electrostatic doping is an effective means to induce emergent phenomena. In bilayer graphene with an interlayer twist angle near the…
Twist, as a simple and unique degree of freedom, could lead to enormous novel quantum phenomena in bilayer graphene. A small rotation angle introduces low-energy van Hove singularities (VHSs) approaching the Fermi level, which result in…
The electronic structure of few-layer graphene (FLG) samples with crystalline order was investigated experimentally by infrared absorption spectroscopy for photon energies ranging from 0.2 - 1 eV. Distinct optical conductivity spectra were…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
We generalize the continuum model for Moir\'e structures made from twisted graphene layers, in order to include lattice relaxation and the formation of channels at very small (marginal) twist angles. We show that a precise description of…
Van der Waals (vdW) heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations we capture the essential BLG band structure features for…
The tuneability and control of quantum nanostructures in two-dimensional materials offer promising perspectives for their use in future electronics. It is hence necessary to analyze quantum transport in such nanostructures. Material…