Related papers: Group-IV graphene- and graphane-like nanosheets

Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…

The structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6). Various surface reconstructions are observed, both with…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

We determine the graphene morphology regulated by substrates with herringbone and checkerboard surface corrugations. As the graphene/substrate interfacial bonding energy and the substrate surface roughness vary, the graphene morphology…

Graphene layers were created on both C and Si faces of semi-insulating, on-axis, 4H- and 6H-SiC substrates. The process was performed under high vacuum (<10-4 mbar) in a commercial chemical vapor deposition SiC reactor. A method for H2…

The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…

Suspended graphene membrane presents a particular structure with fundamental interests and applications in nanomechanics, thermal transport and optoelectronics. Till now, the commonly used geometries are still quite simple and limited to…

Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…

Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. Within harmonic approximation, the deformation is found to be…

Graphene films prepared by heating the SiC(000-1) surface (the C-face of the {0001} surfaces) in vacuum or in a Si-rich environment are compared. It is found that different interface structures occur for the two situations. The former…

First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…

Intrinsic layered structure of graphite is the source of ongoing and expanding search of ways of obtaining low-cost and promising graphite thin layers. We report on a novel method of obtaining and separating rubbed graphite sheets by using…

Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…

We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…

Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…

The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…

We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…

Within the framework of stochastic reactive molecular dynamics simulations we develop a statistical method for generating fluorinated graphene structures with desirable fluorine distribution. Electronic transport properties of fluorinated…

The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…

Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…