Related papers: Stacking sequence dependence of electronic propert…
In this work we demonstrate that a free-standing van der Waals heterostructure, usually regarded as a flat object, can exhibit an intrinsic buckled atomic structure resulting from the interaction between two layers with a small lattice…
We analyze, within a minimal model that allows analytical calculations, the electronic structure and Landau levels of graphene multi-layers with different stacking orders. We find, among other results, that electrostatic effects can induce…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
Graphene layers are known to stack in two stable configurations, namely ABA or ABC stacking, with drastically distinct electronic properties. Unlike the ABA stacking, little has been done to experimentally investigate the electronic…
When combined with graphene, hexagonal boron nitride (h-BN) is an ideal substrate and gate dielectric with which to build metalh-BN|graphene field-effect devices. We use first-principles density functional theory (DFT) calculations for…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
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…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
We study the effect of long-range disorder created by charge impurities on the carrier density distribution of graphene-based heterostructures. We consider heterostructures formed by two graphenic sheets (either single layer graphene, SLG,…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
The observation of novel physical phenomena such as Hofstadter's butterfly, topological currents and unconventional superconductivity in graphene have been enabled by the replacement of SiO$_2$ with hexagonal Boron Nitride (hBN) as a…
Atomically thin monolayers of graphene show excellent electronic properties which have led to a great deal of research on their use in nanoscale devices. However, heat management of such nanoscale devices is essential in order to improve…
Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…
The electronic properties of moir\'e heterostructures depend sensitively on the relative orientation between layers of the stack. For example, near-magic-angle twisted bilayer graphene (TBG) commonly shows superconductivity, yet a TBG…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
We report on a double moir\'e system consisting of four graphene layers, where the top and bottom pairs form small-twist-angle bilayer graphene, and the middle interface has a large rotational mismatch. This system shows clear signatures of…
Crystal symmetry plays a central role in governing a wide range of fundamental physical phenomena. One example is the nonlinear optical second harmonic generation (SHG), which requires inversion symmetry breaking. Here we report a unique…