Hydrogen induced surface metallization of β\beta-SiC(100)-(3×23\times 2) revisited by DFT calculations

Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the stabilization of a neighboring dangling bond row. Here, on the basis of Density-Functional calculations, we show that multiple-layer adsorption of H at the reconstructed surface is compatible with a different geometry: besides saturating the topmost Si dangling bonds, H atoms are adsorbed at rather unusual sites, \textit{i.e.} stable bridge positions above third-layer Si dimers. The results thus suggest an alternative interpretation for the electronic structure of the metallic surfaceComment: 10 pages, 3 figures. Higher resolution figures may be obtained from the authors ([email protected]). Submitted to Physical Review Letters in September 2004, resubmitted after revision in February 200

Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface

The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the most efficient mechanism for strain relief. A detailed description of the dislocation core is given, and the related electronic properties are discussed for the most stable geometry: we found interface states localized in the gap that may be a source of failure of electronic devices

Theoretical study of the (3x2) reconstruction of beta-SiC(001)

By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst several proposed in the literature. This is an alternate dimer-row model, with an excess Si coverage of 1/3, yielding STM images in good accord with recent measurements [F.Semond et al. Phys. Rev. Lett. 77, 2013 (1996)].Comment: To be published in PRB Rapid. Com

Relaxation processes in thiophene-based random copolymers

The relaxation dynamics of soluble polyalkylthiophenes obtained by the random copolymerisation of 3,4-dibutylthiophene and 3-butylthiophene monomers is investigated. In these systems, the effective conjugation length, the optical gap and the non-radiative decay rate are controlled by varying the content of disubstituted monomers, the steric hindrance of which induces a twisting angle between thiophene rings. Several indications are reported in favour of spectral diffusion of the photoexcitations. Migration processes mainly occur within a few tens of picoseconds

Chiral Polyalkylthiophenes for Organic Light Emitting Diodes

Chiral polyalkylthiophenes are noncentrosymmetric organic materials which can be used both in second harmonic-generation devices and in polarized light emitting diodes. In this work we present the synthesis and the characterization of a polyalkylthiophene with a chiral center very close to the conjugated backbone: poly(3-[(S)-2-methylbutyl]thiophene) (PMBT). Circular dichroism (CD) measurements have been carried out to ascertain the chirality of these materials. The CD spectra show intense signals both in mixed solvents and in the solid state. The strong Cotton effect can be associated to a highly ordered aggregated phase whose nature is still under investigation. We also present the photo and electroluminescence characterization of single layer light emitting diode (LED) with the following configuration: ITO (Tin Indium Oxide)/PMBT/Al

Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor

Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series of graphite - primitive graphite - primitive graphite-like boron - intercalated boron, shows that the band structure of MgB2 is graphite-like, with pi-bands falling deeper than in ordinary graphite. These bands possess a typically delocalized and metallic, as opposed to covalent, character. The in-plane sigma-bands retain their 2D covalent character, but exhibit a metallic hole-type conductivity. The coexistence of 2D covalent in-plane and 3D metallic-type interlayer conducting bands is a peculiar feature of MgB2. We analyze the 2D and 3D features of the band structure of MgB2 and related compounds, and their contributions to conductivity.Comment: 4 pages in revtex, 3 figures in 4 separate EPS file

Dynamical-charge neutrality at a crystal surface

For both molecules and periodic solids, the ionic dynamical charge tensors which govern the infrared activity are known to obey a dynamical neutrality condition. This condition enforces their sum to vanish (over the whole finite system, or over the crystal cell, respectively). We extend this sum rule to the non trivial case of the surface of a semiinfinite solid and show that, in the case of a polar surface of an insulator, the surface ions cannot have the same dynamical charges as in the bulk. The sum rule is demonstrated through calculations for the Si-terminated SiC(001) surface.Comment: 4 pages, latex file, 1 postscript figure automatically include

Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)

Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a heterostructure with (i) a misfit dislocation network pinned at the interface and (ii) reconstructed dislocation cores with a carbon substoichiometry is found to be the most stable one. The importance of the slab approximation in first-principles calculations is discussed and estimated by combining classical potential techniques and elasticity theory. For the most stable configuration, an estimate of the interface energy is given. Finally, the electronic structure is investigated and discussed in relation with the dislocation array structure. Interface states, localized in the heterostructure gap and located on dislocation cores, are identified

Reconstruction and thermal stability of the cubic SiC(001) surfaces

The (001) surfaces of cubic SiC were investigated with ab-initio molecular dynamics simulations. We show that C-terminated surfaces can have different c(2x2) and p(2x1) reconstructions, depending on preparation conditions and thermal treatment, and we suggest experimental probes to identify the various reconstructed geometries. Furthermore we show that Si-terminated surfaces exhibit a p(2x1) reconstruction at T=0, whereas above room temperature they oscillate between a dimer row and an ideal geometry below 500 K, and sample several patterns including a c(4x2) above 500 K.Comment: 12 pages, RevTeX, figures 1 and 2 available in gif form at http://irrmawww.epfl.ch/fg/sic/fig1.gif and http://irrmawww.epfl.ch/fg/sic/fig2.gi

Ideal Spin Filters: Theoretical Study of Electron Transmission Through Ordered and Disordered Interfaces Between Ferromagnetic Metals and Semiconductors

It is predicted that certain atomically ordered interfaces between some ferromagnetic metals (F) and semiconductors (S) should act as ideal spin filters that transmit electrons only from the majority spin bands or only from the minority spin bands of the F to the S at the Fermi energy, even for F with both majority and minority bands at the Fermi level. Criteria for determining which combinations of F, S and interface should be ideal spin filters are formulated. The criteria depend only on the bulk band structures of the S and F and on the translational symmetries of the S, F and interface. Several examples of systems that meet these criteria to a high degree of precision are identified. Disordered interfaces between F and S are also studied and it is found that intermixing between the S and F can result in interfaces with spin anti-filtering properties, the transmitted electrons being much less spin polarized than those in the ferromagnetic metal at the Fermi energy. A patent application based on this work has been commenced by Simon Fraser University.Comment: RevTeX, 12 pages, 5 figure