Related papers: Stacking sequence dependence of electronic propert…
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moir\'e pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moir\'e stacking may offer…
The electronic properties and optical excitations are investigated in the geometry- and field-modulated bilayer graphene systems, respectively, by using the tight-binding model and Kubo formula. The stacking symmetry of bilayer graphene can…
The sliding energy landscape of the heterogeneous graphene/h-BN interface is studied by means of the registry index. For a graphene flake sliding on top of h-BN the anisotropy of the sliding energy corrugation with respect to the misfit…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
An optical Second-Harmonic Generation (SHG) allows to probe various structural and symmetry-related properties of materials, since it is sensitive to the inversion symmetry breaking in the system. Here, we investigate the SHG response from…
Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…
We report on the fabrication and characterization of dual-gated hexagonal boron nitride (hBN)/bilayer-graphene (BLG) superlattices. Due to the moire effect, the hBN/BLG superlattice harbors an energy gap at the charge neutral point (CNP)…
DFT calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show (i) localized orbital basis sets can be successfully and effectively…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we…
We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density functional calculations. The most stable configuration has one carbon atom on top of a…
Hexagonal boron nitride (h-BN) is a two dimensional (2D) layered insulator with superior dielectric performance that offers excellent interaction with other 2D materials (e.g. graphene, MoS2). Large-area h-BN can be readily grown on…
We combine experimental observations by scanning tunneling microscopy (STM) and density functional theory (DFT) to reveal the most stable edge structures of graphene on Ni(111) as well as the role of stacking-driven activation and…
We study the stability and evolution of various elastic defects in a flat graphene sheet and the electronic properties of the most stable configurations. Two types of dislocations are found to be stable: "glide" dislocations consisting of…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The application of the chiral decomposition procedure to hybrid graphene h-BN systems revealed rules for the partition of the system into effective subsystems being bilayers plus monolayer in case the number of layers is odd. Three types of…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
We perform extensive first-principles calculations for heterostructures composed of monolayer graphene and hexagonal boron nitride (hBN). Employing a symmetry-derived minimal tight-binding model, we extract orbital and spin-orbit coupling…