Size effects in surface reconstructed <100><100> and <110>< 110> silicon nanowires

The geometrical and electronic structure properties of $$and$$ silicon nanowires in the absence of surface passivation are studied by means of density-functional calculations. As we have shown in a recent publication [R. Rurali and N. Lorente, Phys. Rev. Lett. {\bf 94}, 026805 (2005)] the reconstruction of facets can give rise to surface metallic states. In this work, we analyze the dependence of geometric and electronic structure features on the size of the wire and on the growth direction

On the properties of surface reconstructed silicon nanowires

We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of silicon nanowires. The different lateral reconstructions are explored by relaxing all the nanowires with crystalline bulk silicon structure and all possible ideal facets that correspond to an average diameter of 1.5 nm. We show that the reconstruction induces the formation of ubiquitous surface states that turn the wires into semi-metallic or metallic

Metallic and semi-metallic <100> silicon nanowires

Silicon nanowires grown along the -direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire reconstructions. Despite their energetical equivalence, one of the reconstructions is found to be strongly metallic while the other one is semi-metallic. This electronic-structure behavior is dictated by the particular surface states of each reconstruction. These results imply that doping is not required in order to obtain good conducting Si nanowires.Comment: 13 pages, 4 figures; Phys. Rev. Lett., in pres

Ferrodistortive instability at the (001) surface of half-metallic manganites

We present the structure of the fully relaxed (001) surface of the half-metallic manganite La0.7Sr0.3MnO3, calculated using density functional theory within the generalized gradient approximation (GGA). Two relevant ferroelastic order parameters are identified and characterized: The tilting of the oxygen octahedra, which is present in the bulk phase, oscillates and decreases towards the surface, and an additional ferrodistortive Mn off-centering, triggered by the surface, decays monotonically into the bulk. The narrow d-like energy band that is characteristic of unrelaxed manganite surfaces is shifted down in energy by these structural distortions, retaining its uppermost layer localization. The magnitude of the zero-temperature magnetization is unchanged from its bulk value, but the effective spin-spin interactions are reduced at the surface.Comment: 4 pages, 2 figure

Electronic transport in Si nanowires: Role of bulk and surface disorder

We calculate the resistance and mean free path in long metallic and semiconducting silicon nanowires (SiNWs) using two different numerical approaches: A real space Kubo method and a recursive Green's function method. We compare the two approaches and find that they are complementary: depending on the situation a preferable method can be identified. Several numerical results are presented to illustrate the relative merits of the two methods. Our calculations of relaxed atomic structures and their conductance properties are based on density functional theory without introducing adjustable parameters. Two specific models of disorder are considered: Un-passivated, surface reconstructed SiNWs are perturbed by random on-site (Anderson) disorder whereas defects in hydrogen passivated wires are introduced by randomly removed H atoms. The un-passivated wires are very sensitive to disorder in the surface whereas bulk disorder has almost no influence. For the passivated wires, the scattering by the hydrogen vacancies is strongly energy dependent and for relatively long SiNWs (L>200 nm) the resistance changes from the Ohmic to the localization regime within a 0.1 eV shift of the Fermi energy. This high sensitivity might be used for sensor applications.Comment: 9 pages, 7 figures, submitted to Phys. Rev.

Band bending and quasi-2DEG in the metallized β\beta-SiC(001) surface

We study the mechanism leading to the metallization of the $\beta$-SiC(001) Si-rich surface induced by hydrogen adsorption. We analyze the effects of band bending and demonstrate the existence of a quasi-2D electron gas, which originates from the donation of electrons from adsorbed hydrogen to bulk conduction states. We also provide a simple model that captures the main features of the results of first-principles calculations, and uncovers the basic physics of the process.Comment: accepted for publication in physica status solidi - Rapid Research Letter

Aconsegueixen desplaçar objectes nanomètrics mitjançant canvis de temperatura

A través d'un nanotub multicapa de carboni s'ha demostrat que l'origen directe del moviment d'un objecte mòbil es troba en l'heterogeneïtat tèrmica d'aquest tub. Apareix quan flueix un corrent elèctric per l'interior del tub conductor -amb el seu corresponent escalfament- i els dos electrodes dels seus extrems estan a temperatura ambient