F. M. Peeters

First-principles investigation of graphene fluoride and graphane

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 various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A new configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.

Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

calculations within the density-functional theory formalism are performed to investigate the chemicalfunctionalization of a graphene-like monolayer of silicon—silicene—with B, N, Al, or P atoms. The structural,electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found tobe valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems withadsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompaniedby an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibitopposite charge transfer, with

Hexagonal A1N : dimensional-crossover-driven band-gap transition

Flemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; TUBITAK Project (114F397); FWO Pegasus Long Marie Curie Fellowship

Stark shift in single and vertically coupled type-I and type-II quantum dots

We theoretically studied the Stark effect on an exciton in single and vertically coupled type-I and type-II quantum dots. Only for the single type-I dot does the exciton energy show a parabolic dependence on the applied field. A dipole moment is induced by the applied electric field for vertically coupled type-I dots and for type-II dots, leading to a linear dependence of the Stark shift on the electric field. Furthermore, we predict that spontaneous symmetry breaking can occur for vertically coupled type-II dots leading to a permanent dipole moment.

Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions

We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width

Nonsymmetrized hamiltonian for semiconducting nanostructures in a magnetic field

d

Vacancy Formation and Oxidation Characteristics of Single Layer TiS3

, in the presence of an exchange field

Four-band tunneling in bilayer graphene

M

Nanoribbons: From fundamentals to state-of-the-art applications

and a tunable potential of height

Chiral states in bilayer graphene : magnetic field dependence and gap opening

U