Jorge O. Sofo

Graphane: A two-dimensional hydrocarbon

We predict the stability of an extended two-dimensional hydrocarbon on the basis of first-principles total-energy calculations. The compound that we call graphane is a fully saturated hydrocarbon derived from a single graphene sheet with formula CH. All of the carbon atoms are in

Linear optical properties of solids within the full-potential linearized augmented planewave method

s{p}^{3}

Reversible fluorination of graphene: Evidence of a two-dimensional wide bandgap semiconductor

hybridization forming a hexagonal network and the hydrogen atoms are bonded to carbon on both sides of the plane in an alternating manner. Graphane is predicted to be stable with a binding energy comparable to other hydrocarbons such as benzene, cyclohexane, and polyethylene. We discuss possible routes for synthesizing graphane and potential applications as a hydrogen storage material and in two-dimensional electronics.

Thermoelectric figure of merit of superlattices

Abstract We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intra-band contributions to the dielectric tensor are given. As an example the formalism is applied to Aluminum. The program is available as a module within the WIEN2k code.

Multilayer thermionic refrigerator and generator

We report the synthesis and evidence of graphene fluoride, a two-dimensional wide bandgap semiconductor derived from graphene. Graphene fluoride exhibits hexagonal crystalline order and strongly insulating behavior with resistance exceeding

Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

10\text{ }\text{G}\ensuremath{\Omega}

Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory.

at room temperature. Electron transport in graphene fluoride is well described by variable range hopping in two dimensions due to the presence of localized states in the band gap. Graphene obtained through the reduction of graphene fluoride is highly conductive, exhibiting a resistivity of less than

Electrical control of the chemical bonding of fluorine on graphene

100\text{ }\text{k}\ensuremath{\Omega}

van der Waals forces between nanoclusters: Importance of many-body effects

at room temperature. Our approach provides a pathway to reversibly engineer the band structure and conductivity of graphene for electronic and optical applications.

Development of a ReaxFF reactive force field for titanium dioxide/water systems.

We calculate the electrical conductivity, thermopower, and the electronic contribution to the thermal conductivity of a superlattice, with the electric field and the thermal gradient applied parallel to the interfaces. We include the tunneling between quantum wells. The broadening of the lowest subband when the period of the superlattice is decreased produces a reduction of the thermoelectric figure of merit. However, we found that a moderate increase of the figure of merit may be expected for intermediate values of the period, due to the enhancement of the density of states produced by the superlattice structure.