Novel hybrid C/BN two-dimensional heterostructures.

Here we present an investigation of new quasi-two-dimensional heterostructures based on the alternation of bounded carbon and boron nitride layers (C/BN). We carried out a theoretical study of the atomic structure, stability and electronic properties of the proposed heterostructures. Such ultrathin quasi-two-dimensional C/BN films can be synthesized by means of chemically induced phase transition by connection of the layers of multilayered h-BN/graphene van der Waals heterostructures, which is indicated by the negative phase transition pressure in the calculated phase diagrams (P, T) of the films. It was shown that the band gap value of the C/BN films spans the infrared and visible spectrum. We hope that the proposed films and fabrication method can be considered as a possible route to obtain nanostructures with a controllable band gap in wide energy range. This makes these materials potentially suitable for a variety of applications, including photovoltaics, photoelectronics and more.

Hydrogen adsorption study. Formation of quantum dots on graphene nanoribbons within tight-binding approach.

Based on the tight-binding model, we investigate the formation process of quantum dots onto graphene nanoribbons (GNRs) by the sequential adsorption of hydrogen atoms onto the ribbon's surface. We define the difference between hydrogenation processes onto the surface of zigzag (ZGNR) and armchair graphene nanoribbons (AGNR) by calculating the binding energies with respect to the energy of isolated hydrogen atoms for all considered structures.