National Library of Energy BETA

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  1. Hydrogen intercalation of single and multiple layer graphene synthesized on Si-terminated SiC(0001) surface

    SciTech Connect

    So?tys, Jakub; Piechota, Jacek; Ptasinska, Maria; Krukowski, Stanis?aw


    Ab initio density functional theory simulations were used to investigate the influence of hydrogen intercalation on the electronic properties of single and multiple graphene layers deposited on the SiC(0001) surface (Si-face). It is shown that single carbon layer, known as a buffer layer, covalently bound to the SiC substrate, is liberated after hydrogen intercalation, showing characteristic Dirac cones in the band structure. This is in agreement with the results of angle resolved photoelectron spectroscopy measurements of hydrogen intercalation of SiC-graphene samples. In contrast to that hydrogen intercalation has limited impact on the multiple sheet graphene, deposited on Si-terminated SiC surface. The covalently bound buffer layer is liberated attaining its graphene like structure and dispersion relation typical for multilayer graphene. Nevertheless, before and after intercalation, the four layer graphene preserved the following dispersion relations in the vicinity of K point: linear for (AAAA) stacking, direct parabolic for Bernal (ABAB) stacking and “wizard hat” parabolic for rhombohedral (ABCA) stacking.

  2. Anisotropic Hexagonal Boron Nitride Nanomaterials - Synthesis and Applications

    SciTech Connect



    Boron nitride (BN) is a synthetic binary compound located between III and V group elements in the Periodic Table. However, its properties, in terms of polymorphism and mechanical characteristics, are rather close to those of carbon compared with other III-V compounds, such as gallium nitride. BN crystallizes into a layered or a tetrahedrally linked structure, like those of graphite and diamond, respectively, depending on the conditions of its preparation, especially the pressure applied. Such correspondence between BN and carbon readily can be understood from their isoelectronic structures [1, 2]. On the other hand, in contrast to graphite, layered BN is transparent and is an insulator. This material has attracted great interest because, similar to carbon, it exists in various polymorphic forms exhibiting very different properties; however, these forms do not correspond strictly to those of carbon. Crystallographically, BN is classified into four polymorphic forms: Hexagonal BN (h-BN) (Figure 1(b)); rhombohedral BN (r-BN); cubic BN (c-BN); and wurtzite BN (w-BN). BN does not occur in nature. In 1842, Balmain [3] obtained BN as a reaction product between molten boric oxide and potassium cyanide under atmospheric pressure. Thereafter, many methods for its synthesis were reported. h-BN and r-BN are formed under ambient pressure. c-BN is synthesized from h-BN under high pressure at high temperature while w-BN is prepared from h-BN under high pressure at room temperature [1]. Each BN layer consists of stacks of hexagonal plate-like units of boron and nitrogen atoms linked by SP{sup 2} hybridized orbits and held together mainly by Van der Waals force (Fig 1(b)). The hexagonal polymorph has two-layered repeating units: AA'AA'... that differ from those in graphite: ABAB... (Figure 1(a)). Within the layers of h-BN there is coincidence between the same phases of the hexagons, although the boron atoms and nitrogen atoms are alternatively located along the c-axis. The